I-TASSER results

Input Sequence in FASTA format

>protein (133 residues)
MDRYNDQASGRALIEIRLCNERATPMPIPIGLWMFQTKLHVNAGGADVFLPVCDVLEQDL
AERDEEVRQLNLQYRNRLEYAIGRTCSAAWSVNGSRRPSAVWTTWLPVAETPHTRARSVE
NALLSMDSRGGVT

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MDRYNDQASGRALIEIRLCNERATPMPIPIGLWMFQTKLHVNAGGADVFLPVCDVLEQDLAERDEEVRQLNLQYRNRLEYAIGRTCSAAWSVNGSRRPSAVWTTWLPVAETPHTRARSVENALLSMDSRGGVT
Prediction	CCCCCCCCCCEEEEEEEEHCCCCCCCCCCCCEEEEEEEEEEEHCCCCEEEHCCCCCCCCCCCCCHHHHHHHHHCCCCCEEHCCCCEEEEEEHCCCCCEEEEEEEHCCEEEHCCCCCCCCCCCHCCHHHHHHCC
Conf.Score	9987888898799999999499998877765589877999997997568765666567776689899999987469865675776677788689998589999657757765678877787546888987669
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MDRYNDQASGRALIEIRLCNERATPMPIPIGLWMFQTKLHVNAGGADVFLPVCDVLEQDLAERDEEVRQLNLQYRNRLEYAIGRTCSAAWSVNGSRRPSAVWTTWLPVAETPHTRARSVENALLSMDSRGGVT
Prediction	7644477751211000000043566763633100100303041874421222543445744644424432412146344202010000305366763032030221043414514377176241315403738
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Normalized B-facotr

(B-factor is a value to indicate the extent of the inherent thermal mobility of residues/atoms in proteins. In I-TASSER, this value is deduced from threading template proteins from the PDB in combination with the sequence profiles derived from sequence databases. The reported B-factor profile in the figure below corresponds to the normalized B-factor of the target protein, defined by B=(B'-u)/s, where B' is the raw B-factor value, u and s are respectively the mean and standard deviation of the raw B-factors along the sequence. (Click here to read more about predicted normalized B-factor)

Top 10 threading templates used by I-TASSER

Rank

PDB
Hit

Iden1

Iden2

Cov

Norm.
Zscore

Download
Align.

                  20                  40                  60                  80                 100                 120

                   |                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCCCCCCCCEEEEEEEEHCCCCCCCCCCCCEEEEEEEEEEEHCCCCEEEHCCCCCCCCCCCCCHHHHHHHHHCCCCCEEHCCCCEEEEEEHCCCCCEEEEEEEHCCEEEHCCCCCCCCCCCHCCHHHHHHCC
MDRYNDQASGRALIEIRLCNERATPMPIPIGLWMFQTKLHVNAGGADVFLPVCDVLEQDLAERDEEVRQLNLQYRNRLEYAIGRTCSAAWSVNGSRRPSAVWTTWLPVAETPHTRARSVENALLSMDSRGGVT

4ak1A6

0.12

0.04

0.30

1.18

dPPAS2

IASAMNIQPGKYILSFKLT---TAATGEDPEKGIFENALEINV------------------------------------------------------------------------------------------

4hu8A1

0.10

0.04

0.38

1.10

dPPAS2

VT-----DKG--IVTAL-KFSSGGANLFLKAPATGEAIITVTAGKQSHSVKVITTVKGK--------------------------------------------------------------------------

4bgdA

0.09

0.08

0.93

0.76

MUSTER

ITR------SVMRFNIEIIADWIWDMNVHGSLEPFLLMLE---TDGDSILYYDVLFITPDIVGHEFTLSFTYELKQHNQNNLPPNFFLTLISENWWHSEFEIPVSFNGFKLPKKFPPPTPLLENISISTSELG

4p0dA1

0.06

0.05

0.88

0.98

dPPAS

------SLSKDDTAQLKITNIEGGP-----TVTLYKIGEGVYNGDSFINFKYAEGVSLTETGPTSQEITTIAN-----GINTGKIKPFSTENVSISNGTATYNARGASVYIALLTGATDGRTYNPILLAASYN

4kkpA1

0.16

0.12

0.75

0.87

wdPPAS

LNQNQASNGGYISSQLGIRNES-------CETVKFKYWLSIKGPEG-IYFPAKAVVGVDTAQQESTDGRLNV-----PEYADGKYTVSLQVVAENGKVFKANQEFVKGVDLNS--------------------

4bgdA

0.11

0.93

0.70

wMUSTER

ITR------SVMRFNIEIIADWIWDMNVHGSLEPFLLMLE---TDGDSILYYDVLFITPDIVGHEFTLSFTYELKQHNQNNLPPNFFLTLISENWWHSEFEIPVSFNGFKLPKKFPPPLENISISTSELGNDD

4kkpA1

0.18

0.14

0.76

0.79

wPPAS

LNQNQASNGGYISSQLGIRNES-------CETVKFKYWLSIKGPEG-IYFPAKAVVGVDTAQQESDDGRLNVT-R--PEYADGYTVSLQVVAE-NGKVFKANQEFVKGVDLNS--------------------

1y0zB3

0.12

0.04

0.32

1.00

dPPAS2

-----------------------------------------------RVLGEDDDPSSPILTHDKNLAEQRAV-------DLG----MKLEWTEDGGAKTV--------------------------------

4r4gA1

0.07

0.90

0.81

PPAS

---ESETEKSSDIAQVKIKDPSKYDKSTSDDQLVLKVNVAVKNTGKDPLNVDSD-QGDTKSDTDPEDYSEKLQG----TINADKSVEGNLFFVVDKG-KQYELNYTP----ESYGDKKPKSVTFKIKKILATA

1e4eA3

0.15

0.13

0.88

Env-PPAS

--------SG-CEVGCAVLGNSAAL------VVGEVDQIRLQYGIFRIHQEVEPEKGSENAVITSAEERGRIQETVKKIYTLGRGARVDMFLQDNGRIVLNEVNTLPYSRYPRMAAAGISLPEL-IDRLIVLA

(a)	Iden1 is the number of template residues identical to query divided by number of aligned residues.
(b)	Iden2 is the number of template residues identical to query divided by query sequence length.
(c)	Cov is equal the number of aligned template residues divided by query sequence length.
(d)	Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment.
(e)	Download Align. list the threading program used to identify the template provide the 3D structure of aligned regions of threading templates.

Top 5 final models predicted by I-TASSER

(For each target, I-TASSER simulations generate a large ensemble of structural conformations, called decoys. To select the final models, I-TASSER uses the SPICKER program to cluster all the decoys based on the pair-wise structure similarity, and reports up to five models which corresponds to the five largest structure clusters. The confidence of each model is quantitatively measured by C-score that is calculated based on the significance of threading template alignments and the convergence parameters of the structure assembly simulations. C-score is typically in the range of [-5, 2], where a C-score of higher value signifies a model with a high confidence and vice-versa. TM-score and RMSD are estimated based on C-score and protein length following the correlation observed between these qualities. Since the top 5 models are ranked by the cluster size, it is possible that the lower-rank models have a higher C-score in rare cases. Although the first model has a better quality in most cases, it is also possible that the lower-rank models have a better quality than the higher-rank models as seen in our benchmark tests. If the I-TASSER simulations converge, it is possible to have less than 5 clusters generated. This is usually an indication that the models have a good quality because of the converged simulations.)

More about C-score

Local structure accuracy of first model

Download Model 1

C-score=-3.03

Estimated TM-score = 0.37±0.13

Estimated RMSD = 11.4±4.5Å

Download Model 2

C-score=-2.90

Download Model 3

C-score=-4.40

Download Model 4

C-score=-3.68

Download Model 5

C-score=-3.32

Proteins structureally close to the target in PDB (as identified by TM-align

(After the structure assembly simulation, I-TASSER uses the TM-align structural alignment program to match the first I-TASSER model to all structures in the PDB library. This section reports the top 10 proteins from the PDB that have the closest structural similarity, i.e. the highest TM-score, to the predicted I-TASSER model. Due to the structural similarity, these proteins often have similar function to the target. However, users are encouraged to use the data in the next section 'Predicted function using COACH' to infer the function of the target protein, since COACH has been extensively trained to derive biological functions from multi-source of sequence and structure features which has on average a higher accuracy than the function annotations derived only from the global structure comparison.)

Top 10 Identified stuctural analogs in PDB

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov
1	2lkfA	0.537	3.61	0.053	0.797
2	4tw1B	0.525	4.16	0.086	0.820
3	4bn2A	0.523	4.58	0.056	0.872
4	2fboJ	0.523	4.18	0.075	0.812
5	1ry6A	0.521	4.30	0.032	0.835
6	3vmnA	0.520	4.48	0.043	0.850
7	1vfzA	0.520	4.48	0.031	0.857
8	2owmA	0.519	4.69	0.079	0.880
9	3karA	0.517	4.68	0.071	0.872
10	1gojA	0.517	4.33	0.055	0.835

(a)	Query structure is shown in cartoon, while the structural analog is displayed using backbone trace.
(b)	Ranking of proteins is based on TM-score of the structural alignment between the query structure and known structures in the PDB library.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov represents the coverage of the alignment by TM-align and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted function using COACH

(This section reports biological annotations of the target protein by COACH based on the I-TASSER structure prediction. COACH is a meta-server approach that combines multiple function annotation results from the COFACTOR, TM-SITE and S-SITE programs.)

Ligand binding sites

Rank	C-score	Cluster size	PDB Hit	Lig Name	Download Complex	Ligand Binding Site Residues
1	0.07	4	2fkyA	N2T	Rep, Mult	2,16,40,68,72,73,87
2	0.05	3	1nqeA	C8E	Rep, Mult	40,85,87,88,103
3	0.05	3	3bbyA	CA	Rep, Mult	64,66
4	0.05	3	1gojA	ADP	Rep, Mult	17,19,20,100,101,102
5	0.04	2	5sznA	CA	Rep, Mult	2,104
6	0.04	2	4gwiA	MG	Rep, Mult	36,91
7	0.04	2	5dk3B	FUC	Rep, Mult	36,38,40,91
8	0.04	2	5k6wB	FUC	Rep, Mult	5,105,106,107
9	0.02	1	2z0aD	GLY	Rep, Mult	125,129
10	0.02	1	3v2f0	MG	Rep, Mult	15,74
11	0.02	1	4kahA	BYZ	Rep, Mult	39,74,123
12	0.02	1	2cksA	ZN	Rep, Mult	21,110
13	0.02	1	1tyeC	CA	Rep, Mult	100,102,127,129,131
14	0.02	1	1zgnB	FE	Rep, Mult	74,84
15	0.02	1	3oheA	CA	Rep, Mult	66,69

	Download the all possible binding ligands and detailed prediction summary.
	Download the templates clustering results.
(a)	C-score is the confidence score of the prediction. C-score ranges [0-1], where a higher score indicates a more reliable prediction.
(b)	Cluster size is the total number of templates in a cluster.
(c)	Lig Name is name of possible binding ligand. Click the name to view its information in the BioLiP database.
(d)	Rep is a single complex structure with the most representative ligand in the cluster, i.e., the one listed in the Lig Name column. Mult is the complex structures with all potential binding ligands in the cluster.

Enzyme Commission (EC) numbers and active sites

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov	EC Number	Active Site Residues
1	0.060	1gs6X	0.488	4.12	0.048	0.789	1.7.99.3	NA
2	0.060	2wz1A	0.463	4.43	0.078	0.782	4.6.1.2	129
3	0.060	1ndrA	0.488	4.11	0.057	0.789	1.7.2.1,1.7.99.3	NA
4	0.060	1dsyA	0.461	4.50	0.027	0.767	2.7.11.13	69,71
5	0.060	2h5uA	0.467	4.37	0.028	0.804	1.10.3.2	NA
6	0.060	3fn9C	0.487	4.23	0.043	0.759	3.2.1.23	NA
7	0.060	2i0eA	0.333	5.31	0.095	0.632	2.7.11.13	NA
8	0.060	3cg8C	0.467	3.97	0.071	0.737	1.10.3.2	13,40,83,114
9	0.060	1kbvA	0.487	4.13	0.048	0.789	1.7.2.1	NA
10	0.060	1dlmB	0.477	4.26	0.080	0.767	1.13.11.1	108,112
11	0.060	1e5lA	0.466	5.11	0.061	0.820	1.5.1.10	NA
12	0.060	1ndrB	0.488	4.11	0.057	0.789	1.7.2.1	37
13	0.060	2wdqA	0.464	4.59	0.065	0.774	1.3.99.1	NA
14	0.060	1et7A	0.487	4.13	0.075	0.797	1.7.2.1,1.7.99.3	NA
15	0.060	3cg8B	0.468	3.92	0.062	0.729	1.10.3.2	6
16	0.060	1a65A	0.464	4.71	0.056	0.804	1.10.3.2	NA
17	0.060	2amuA	0.491	3.30	0.086	0.692	1.15.1.2	NA
18	0.060	2hrgA	0.470	4.58	0.073	0.820	1.10.3.2	NA
19	0.060	1hyoB	0.494	4.46	0.037	0.782	3.7.1.2	NA

(a)	Cscore^EC is the confidence score for the EC number prediction. Cscore^EC values range in between [0-1]; where a higher score indicates a more reliable EC number prediction.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

Gene Ontology (GO) terms

Rank	Cscore^GO	TM-score	RMSD^a	IDEN^a	Cov	PDB Hit	Associated GO Terms
Homologous GO templates in PDB
0	0.07	0.521	4.30	0.03	0.83	1ry6A	GO:0000166 GO:0003774 GO:0003777 GO:0005524 GO:0005871 GO:0007018 GO:0008017 GO:0016887
1	0.07	0.487	4.53	0.06	0.80	3dcbA	GO:0000166 GO:0003777 GO:0005524 GO:0005737 GO:0005856 GO:0005871 GO:0005874 GO:0007018 GO:0007052 GO:0007057 GO:0007143 GO:0008017 GO:0016887 GO:0031116 GO:0032837 GO:0045132 GO:0051010 GO:0051296
2	0.07	0.526	4.09	0.06	0.84	4q7gA	GO:0005576 GO:0009405 GO:0051715
3	0.07	0.508	4.59	0.04	0.86	4uxpC	GO:0000166 GO:0003774 GO:0003777 GO:0005524 GO:0005737 GO:0005856 GO:0005871 GO:0005874 GO:0007018 GO:0008017 GO:0008089 GO:0016887 GO:1904115
4	0.07	0.481	4.52	0.05	0.82	3x2tB	GO:0000166 GO:0003777 GO:0005524 GO:0005737 GO:0005856 GO:0005871 GO:0005874 GO:0006810 GO:0007018 GO:0008017 GO:0008045 GO:0008104 GO:0008574 GO:0030705 GO:0034190 GO:0035253 GO:0043005 GO:0051028
5	0.07	0.493	4.38	0.05	0.81	4ubfD	GO:0000166 GO:0000775 GO:0000776 GO:0000777 GO:0003777 GO:0005524 GO:0005634 GO:0005694 GO:0005737 GO:0005829 GO:0005856 GO:0005871 GO:0005874 GO:0005881 GO:0006890 GO:0007018 GO:0007019 GO:0007049 GO:0007059 GO:0007062 GO:0007067 GO:0007080 GO:0008017 GO:0008283 GO:0015630 GO:0016020 GO:0016887 GO:0019237 GO:0019886 GO:0030951 GO:0035371 GO:0051010 GO:0051301 GO:0051983
6	0.07	0.517	4.08	0.07	0.80	4zcaB	GO:0000166 GO:0000922 GO:0003777 GO:0005524 GO:0005737 GO:0005819 GO:0005829 GO:0005856 GO:0005871 GO:0005874 GO:0005876 GO:0006890 GO:0007018 GO:0007049 GO:0007051 GO:0007052 GO:0007059 GO:0007067 GO:0007100 GO:0008017 GO:0008574 GO:0016020 GO:0019886 GO:0019901 GO:0032403 GO:0046602 GO:0051225 GO:0051301 GO:0090307
7	0.07	0.503	4.26	0.05	0.80	4tw1D	GO:0005576 GO:0009405 GO:0051715
8	0.07	0.502	4.03	0.06	0.78	4tw1E	GO:0005576 GO:0009405 GO:0051715
9	0.07	0.497	4.81	0.07	0.86	2y65C	GO:0000166 GO:0001754 GO:0003774 GO:0003777 GO:0005524 GO:0005737 GO:0005739 GO:0005829 GO:0005856 GO:0005871 GO:0005874 GO:0005875 GO:0006886 GO:0007018 GO:0007269 GO:0007303 GO:0007310 GO:0007315 GO:0007317 GO:0007409 GO:0007411 GO:0008017 GO:0008088 GO:0008103 GO:0008345 GO:0008574 GO:0010970 GO:0019227 GO:0030011 GO:0030478 GO:0035371 GO:0035617 GO:0040023 GO:0043005 GO:0045451 GO:0046785 GO:0046843 GO:0047497 GO:0048311 GO:0048312 GO:0048741 GO:0048812 GO:0048813 GO:0051012 GO:0051299 GO:0061572 GO:0098793
10	0.07	0.480	5.00	0.09	0.88	3cnzA	GO:0000166 GO:0003777 GO:0003824 GO:0005524 GO:0005856 GO:0007018 GO:0008017 GO:0016491 GO:0055114
11	0.07	0.488	4.42	0.06	0.81	3lreB	GO:0000166 GO:0000776 GO:0001726 GO:0003777 GO:0003779 GO:0005524 GO:0005634 GO:0005737 GO:0005815 GO:0005828 GO:0005829 GO:0005856 GO:0005871 GO:0005874 GO:0005901 GO:0006810 GO:0006890 GO:0007018 GO:0007019 GO:0007062 GO:0007080 GO:0007140 GO:0008017 GO:0008574 GO:0015031 GO:0015630 GO:0019886 GO:0042995 GO:0043130 GO:0051010 GO:0070463 GO:0070507 GO:0072520 GO:1990023
12	0.07	0.505	4.41	0.07	0.82	2wbeC	GO:0000166 GO:0000278 GO:0000922 GO:0001578 GO:0003774 GO:0003777 GO:0005524 GO:0005634 GO:0005737 GO:0005783 GO:0005794 GO:0005813 GO:0005818 GO:0005819 GO:0005856 GO:0005871 GO:0005873 GO:0005874 GO:0005875 GO:0007018 GO:0007030 GO:0007049 GO:0007052 GO:0007059 GO:0007067 GO:0007100 GO:0008017 GO:0008574 GO:0009306 GO:0022008 GO:0031535 GO:0042998 GO:0045169 GO:0045478 GO:0048085 GO:0051289 GO:0051298 GO:0051299 GO:0051301 GO:0072686 GO:0090307 GO:0097431 GO:1990498
13	0.07	0.509	4.38	0.08	0.83	1f9wA	GO:0000166 GO:0000741 GO:0000742 GO:0000743 GO:0003777 GO:0005524 GO:0005634 GO:0005737 GO:0005816 GO:0005856 GO:0005874 GO:0005881 GO:0007018 GO:0007049 GO:0007064 GO:0007067 GO:0007126 GO:0008017 GO:0008569 GO:0046982 GO:0051301 GO:0060236
14	0.07	0.507	4.77	0.07	0.88	1mkjA	GO:0000166 GO:0003777 GO:0005524 GO:0005737 GO:0005815 GO:0005856 GO:0005871 GO:0005874 GO:0005913 GO:0007018 GO:0007028 GO:0007411 GO:0008017 GO:0008574 GO:0016020 GO:0030139 GO:0030705 GO:0031982 GO:0032230 GO:0035253 GO:0035617 GO:0042391 GO:0043005 GO:0043227 GO:0043268 GO:0047496 GO:0048471 GO:0072383 GO:0090004 GO:0098609 GO:0098641
15	0.07	0.519	4.69	0.08	0.88	2owmA	GO:0000166 GO:0003777 GO:0005524 GO:0005874 GO:0007018 GO:0008017 GO:0072383
16	0.07	0.504	4.80	0.08	0.89	2vvgB	GO:0000166 GO:0003777 GO:0005524 GO:0005871 GO:0005874 GO:0007018 GO:0008017 GO:0016887
17	0.07	0.514	4.32	0.07	0.82	3wpnA	GO:0000166 GO:0000922 GO:0003777 GO:0005524 GO:0005737 GO:0005819 GO:0005829 GO:0005856 GO:0005871 GO:0005874 GO:0005876 GO:0006890 GO:0007018 GO:0007049 GO:0007051 GO:0007052 GO:0007059 GO:0007067 GO:0007100 GO:0008017 GO:0008574 GO:0016020 GO:0019886 GO:0019901 GO:0032403 GO:0046602 GO:0051225 GO:0051301 GO:0090307
18	0.07	0.495	4.46	0.06	0.81	3u06B	GO:0000022 GO:0000166 GO:0000212 GO:0001578 GO:0003777 GO:0005524 GO:0005634 GO:0005737 GO:0005813 GO:0005819 GO:0005829 GO:0005856 GO:0005871 GO:0005872 GO:0005874 GO:0007018 GO:0007049 GO:0007051 GO:0007052 GO:0007056 GO:0007059 GO:0007067 GO:0007100 GO:0008017 GO:0008569 GO:0016887 GO:0030981 GO:0031534 GO:0032837 GO:0032888 GO:0042803 GO:0048471 GO:0051028 GO:0051297 GO:0051298 GO:0051301 GO:0051321 GO:0072687 GO:0090306 GO:0090307 GO:1901673 GO:1990498

Consensus prediction of GO terms

Molecular Function	GO:0035639	GO:0015631	GO:0032559	GO:0032550	GO:0003774
GO-Score	0.48	0.48	0.48	0.48	0.48
Biological Processes	GO:0007017	GO:0006928
GO-Score	0.48	0.48
Cellular Component	GO:0005875	GO:0099513
GO-Score	0.48	0.37

(a)	Cscore^GO is a combined measure for evaluating global and local similarity between query and template protein. It's range is [0-1] and higher values indicate more confident predictions.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.
(f)	The second table shows a consensus GO terms amongst the top scoring templates. The GO-Score associated with each prediction is defined as the average weight of the GO term, where the weights are assigned based on Cscore^GO of the template.

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

Please cite the following articles when you use the I-TASSER server:
1.	J Yang, R Yan, A Roy, D Xu, J Poisson, Y Zhang. The I-TASSER Suite: Protein structure and function prediction. Nature Methods, 12: 7-8, 2015.
2.	J Yang, Y Zhang. I-TASSER server: new development for protein structure and function predictions, Nucleic Acids Research, 43: W174-W181, 2015.
3.	A Roy, A Kucukural, Y Zhang. I-TASSER: a unified platform for automated protein structure and function prediction. Nature Protocols, 5: 725-738, 2010.
4.	Y Zhang. I-TASSER server for protein 3D structure prediction. BMC Bioinformatics, 9: 40, 2008.

I-TASSER results for job id Rv1947

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]