I-TASSER results

Input Sequence in FASTA format

>protein (113 residues)
MGEHAIKRHMRQRKPTKHPLAQKRGARILVFTDDPRRSVLIVPGCHLDSMRREKNAYYFQ
DGNALVGMVVSGGTVEYDADDRTYVVQLTDGRHTTESSFEHSSPSRSPQSDDL

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MGEHAIKRHMRQRKPTKHPLAQKRGARILVFTDDPRRSVLIVPGCHLDSMRREKNAYYFQDGNALVGMVVSGGTVEYDADDRTYVVQLTDGRHTTESSFEHSSPSRSPQSDDL
Prediction	CCCHHHHHHHHHCCCCCCHHHHHHCCEEEEEHCCCCCEEEHCCCCCCCCCCCCCCCEEHCCCCEEEEEEEHCCEEEEHCCCCEEEEEHCCCCCCCCCHHHCCCCCCCCCCCCC
Conf.Score	98658999986646766655677798899996899968998588644446666885777578858999986967899768978999975898888765556888889876789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MGEHAIKRHMRQRKPTKHPLAQKRGARILVFTDDPRRSVLIVPGCHLDSMRREKNAYYFQDGNALVGMVVSGGTVEYDADDRTYVVQLTDGRHTTESSFEHSSPSRSPQSDDL
Prediction	86644245436654446443346441300002554433020112031541456741211442430111024333242445433100303545436544364544654466668
	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

                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCHHHHHHHHHCCCCCCHHHHHHCCEEEEEHCCCCCEEEHCCCCCCCCCCCCCCCEEHCCCCEEEEEEEHCCEEEEHCCCCEEEEEHCCCCCCCCCHHHCCCCCCCCCCCCC
MGEHAIKRHMRQRKPTKHPLAQKRGARILVFTDDPRRSVLIVPGCHLDSMRREKNAYYFQDGNALVGMVVSGGTVEYDADDRTYVVQLTDGRHTTESSFEHSSPSRSPQSDDL

2dpfA

0.24

0.20

0.86

0.60

MUSTER

--DNVLL--SGQTLHADHSLQA--GAYTLTIQNKC-NLVKYQNGRQINTDRRGSGCRLT-DGN-LVIYDHNNNDVWGSACWGKYALVLQDGR---GPVLWSLGPNGCRR----

2mimA1

0.15

0.12

0.82

0.60

dPPAS

----------GSHMGQEEFAVEISGTTVTITCPSSGDDIKWKP----DPALGDNNKYIIQNHDS------SPLTVSCTAGDQEHTMYLNAKVGSADDAKKDAAKKDDAKKDDA

3gobA1

0.16

0.10

0.62

0.57

wdPPAS

---------------SEKPLGRT-DTPLALYRQPDGVVAALLDICHR--------------FAPL-G-ILVNGHLQYHG---EF----GGGQCVHNP----HGNGARPASLNV

2pfwA

0.18

0.14

0.81

0.58

wMUSTER

-------QQSEHFSFGEQTEIEDIGGRQLGFNHELAVKIWFDKGAEGYVHAHR---------HSQVSYVVE-GEFHVNVDGVIKVLT--AGD---PPHVDHGTGGISPAREDV

3gobA1

0.21

0.12

0.60

0.57

wPPAS

---------------SEKPLGRT-DTPLALYRQPDGV-VAALLDCH-----R---------FAPL-G-ILVNGHLQYHG---EF----GGGQCVHNPHGNGARPARSF-----

2cr3A

0.18

0.14

0.79

0.62

dPPAS2

---------------GSSGSS---GVEVESFLVHPGDLLQLR--CRLRD--DVQSINWLRDGVQLARTRITGEEVEVQDADSLYACVTSSPSGSDTTYFSSDALPSGPSSG--

2dibA

0.27

0.23

0.85

0.69

PPAS

-GSS------GSSGHFP--------ARVKVEAVDTSRIKVFGPGIEGKDVFREATTDFTVDGGDHIKAHIANECFVTDNADGTYQVEYTDDVPIPNSPFEGCQPSSGPSSG--

4a6dA1

0.14

0.12

0.80

0.78

Env-PPAS

MGSRLLNDYANGFMVSQVFAACELGFDLLAEAPGPLDVAAVV-RASAHGTEL-----LL---DICVSL----KLLKVETRGGKAFYRNTEL------SSDYLTTV-SPTS---

1sjgA

0.14

0.12

0.87

0.60

MUSTER

MSFEKICSLDDIWVGEMETFETSDGTEVLIVNSEEHGVKAYQAMCHQELLSE-----SYEGG-VITLWTFNDGHGINPDDCAEYPVEVKGDD-----STKGILPNK-AHS---

3pqiA2

0.18

0.15

0.86

0.60

dPPAS

---------------TATDSSEEVDSEKVIISNNKQTYASFDPNGNISVYNTQGMKIDMT-PNSIVLTDAGGGKLTLQGGTMTYKVNLNDGRMTDSGGITHTHPVRGVETGGS

(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=-4.31

Estimated TM-score = 0.26±0.08

Estimated RMSD = 14.3±3.8Å

Download Model 2

C-score=-4.82

Download Model 3

C-score=-5.00

Download Model 4

C-score=-5.00

Download Model 5

C-score=-5.00

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	4pk1A	0.474	4.75	0.055	0.903
2	3jcrD	0.472	4.60	0.069	0.841
3	1w8nA1	0.469	4.22	0.069	0.805
4	2h9lA	0.465	4.54	0.059	0.823
5	2f1nA	0.463	4.52	0.069	0.858
6	2xcyA	0.462	4.40	0.068	0.823
7	2f2fB	0.462	4.46	0.059	0.832
8	1a12A	0.461	4.53	0.095	0.823
9	2p4oA	0.460	4.91	0.045	0.894
10	2iubG	0.460	4.37	0.048	0.796

(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	0.06	3	4ujob	OHX	Rep, Mult	8,9
2	0.06	3	3c0vC	TBR	Rep, Mult	76,78,81,83,96
3	0.06	3	2xzkA	K99	Rep, Mult	26,27,48,70,89
4	0.06	3	3sovA	UUU	Rep, Mult	14,15,16,32,33
5	0.04	2	1x71C	FE	Rep, Mult	27,76
6	0.04	2	1yw0D	MG	Rep, Mult	3,37
7	0.04	2	3c2kA	MN	Rep, Mult	9,12
8	0.04	2	2e0aA	MG	Rep, Mult	53,55
9	0.02	1	4a8fA	MG	Rep, Mult	34,73
10	0.02	1	3mcyA	CA	Rep, Mult	46,48
11	0.02	1	1bjeA	AZI	Rep, Mult	6,66
12	0.02	1	3f79C	MG	Rep, Mult	90,111
13	0.02	1	1rkvB	MG	Rep, Mult	90,101

	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	1z4zA	0.392	4.82	0.056	0.770	3.2.1.18	13
2	0.060	1zwxA	0.448	4.94	0.038	0.858	3.1.4.12	NA
3	0.060	2gbcA	0.359	4.50	0.051	0.655	3.4.14.5,3.4.15.5	NA
4	0.060	1wz2A	0.436	4.95	0.051	0.814	6.1.1.4	NA
5	0.060	1kv9A	0.453	4.18	0.043	0.779	1.1.99.-	NA
6	0.060	2gl9C	0.343	4.75	0.035	0.620	3.5.1.26	38
7	0.060	1akoA	0.446	4.60	0.052	0.814	3.1.11.2	90,93
8	0.060	1e6yE	0.432	4.49	0.032	0.752	2.8.4.1	NA
9	0.060	3elqB	0.431	4.66	0.071	0.796	2.8.2.22	NA
10	0.060	2jkbA	0.442	4.61	0.046	0.823	3.2.1.18,4.2.2.15	NA
11	0.060	2gl9D	0.350	4.97	0.022	0.699	3.5.1.26	NA
12	0.060	1qgjA	0.441	4.58	0.051	0.805	1.11.1.7	NA
13	0.060	3go6A	0.440	5.01	0.018	0.876	2.7.1.15	67,70
14	0.060	1yiqA	0.445	4.24	0.060	0.770	1.1.99.-	NA
15	0.060	1p4kA	0.432	4.98	0.059	0.832	3.5.1.26	NA
16	0.060	1cruB	0.443	4.68	0.059	0.814	1.1.5.2	NA
17	0.060	3b8eA	0.434	4.97	0.029	0.850	3.6.3.9	NA
18	0.060	1mo7A	0.356	4.59	0.038	0.655	3.6.3.9	NA
19	0.060	1r9mB	0.426	4.87	0.019	0.850	3.4.14.5	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	0.16	0.465	4.54	0.06	0.82	2h9lA	GO:0000123 GO:0001501 GO:0005622 GO:0005634 GO:0005654 GO:0005671 GO:0006351 GO:0006355 GO:0016568 GO:0018024 GO:0031175 GO:0035064 GO:0035097 GO:0035948 GO:0042800 GO:0043966 GO:0043981 GO:0043982 GO:0043984 GO:0043995 GO:0043996 GO:0044666 GO:0046972 GO:0048188 GO:0051568 GO:0071339
1	0.07	0.428	4.82	0.05	0.81	3jcmB	GO:0000398 GO:0005634 GO:0005681 GO:0006397 GO:0008380 GO:0017070 GO:0030621 GO:0034247 GO:0046540
2	0.07	0.430	4.92	0.05	0.83	3i2nA	GO:0006915 GO:0043130
3	0.07	0.453	4.75	0.06	0.82	4e54B	GO:0000209 GO:0000715 GO:0000717 GO:0003677 GO:0003684 GO:0004842 GO:0005634 GO:0005654 GO:0006281 GO:0006289 GO:0006290 GO:0006293 GO:0006294 GO:0006295 GO:0006296 GO:0006974 GO:0009411 GO:0016567 GO:0030054 GO:0031465 GO:0033683 GO:0035518 GO:0043234 GO:0051865 GO:0070911 GO:0070914 GO:0080008
4	0.07	0.439	4.64	0.07	0.81	3jb9U	GO:0000151 GO:0000974 GO:0004842 GO:0005634 GO:0005635 GO:0005681 GO:0005737 GO:0005829 GO:0006281 GO:0006397 GO:0006511 GO:0006974 GO:0008380 GO:0016567 GO:0016874 GO:0045292 GO:0061630 GO:0070534
5	0.07	0.472	4.60	0.07	0.84	3jcrD	GO:0000375 GO:0000398 GO:0005634 GO:0005654 GO:0005681 GO:0005682 GO:0005732 GO:0005737 GO:0006396 GO:0006397 GO:0008380 GO:0044822 GO:0071011 GO:0071013
6	0.07	0.435	4.77	0.09	0.79	5a1vK	GO:0000139 GO:0005179 GO:0005198 GO:0005576 GO:0005615 GO:0005737 GO:0005794 GO:0006810 GO:0006886 GO:0006888 GO:0006890 GO:0006891 GO:0015031 GO:0016020 GO:0016192 GO:0030117 GO:0030126 GO:0030157 GO:0030663 GO:0031410 GO:0070062
7	0.07	0.435	4.98	0.06	0.86	1erjC	GO:0000122 GO:0000123 GO:0000433 GO:0001191 GO:0001198 GO:0005634 GO:0006351 GO:0006355 GO:0007070 GO:0008023 GO:0016584 GO:0017053 GO:0033588 GO:0035955 GO:0036033 GO:0042393 GO:0042826 GO:0043486 GO:0080025 GO:2000217 GO:2000531 GO:2001020
8	0.07	0.410	4.55	0.09	0.74	4v3pSa	GO:0007165
9	0.07	0.424	4.74	0.05	0.81	5a9q0	GO:0000775 GO:0000776 GO:0000777 GO:0005634 GO:0005635 GO:0005643 GO:0005694 GO:0005829 GO:0006406 GO:0006409 GO:0006810 GO:0007049 GO:0007059 GO:0007062 GO:0007067 GO:0007077 GO:0010827 GO:0015031 GO:0016032 GO:0016925 GO:0019083 GO:0031047 GO:0031080 GO:0051028 GO:0051301 GO:0075733 GO:1900034
10	0.07	0.435	4.40	0.07	0.77	5hynB	GO:0000122 GO:0001739 GO:0003682 GO:0005634 GO:0005654 GO:0005694 GO:0005730 GO:0006349 GO:0006351 GO:0006355 GO:0016568 GO:0016571 GO:0021510 GO:0035098 GO:0042054 GO:0042802 GO:0045120 GO:0045814 GO:0045892 GO:0061087
11	0.07	0.450	4.51	0.07	0.80	4lg8A	GO:0000209 GO:0000244 GO:0000245 GO:0000398 GO:0000974 GO:0001833 GO:0004842 GO:0005634 GO:0005654 GO:0005662 GO:0005681 GO:0005737 GO:0005811 GO:0005819 GO:0005856 GO:0006281 GO:0006283 GO:0006303 GO:0006397 GO:0006974 GO:0008380 GO:0008610 GO:0010498 GO:0016020 GO:0016567 GO:0016607 GO:0016874 GO:0034450 GO:0034613 GO:0035861 GO:0042802 GO:0045665 GO:0048026 GO:0048711 GO:0061630 GO:0070534 GO:0071013 GO:0072422
12	0.07	0.454	4.43	0.07	0.81	5fl8q	GO:0000027 GO:0005634 GO:0005730 GO:0042254
13	0.07	0.456	4.63	0.06	0.82	4aezA	GO:0000070 GO:0005634 GO:0007049 GO:0007067 GO:0010997 GO:0032153 GO:0033597 GO:0034613 GO:0044732 GO:0051301 GO:0072686 GO:0097027 GO:1904668
14	0.07	0.410	4.76	0.06	0.76	3acpA	GO:0000502 GO:0005634 GO:0005737 GO:0005829 GO:0006511 GO:0070682
15	0.07	0.423	4.83	0.05	0.80	5emkB	GO:0000387 GO:0005634 GO:0005654 GO:0005737 GO:0005794 GO:0005829 GO:0006357 GO:0008284 GO:0008285 GO:0008327 GO:0016274 GO:0030374 GO:0034709 GO:0035246 GO:0060528 GO:0060770
16	0.07	0.445	4.89	0.05	0.85	1pguB	GO:0003779 GO:0005737 GO:0005856 GO:0005884 GO:0006970 GO:0030042 GO:0030479 GO:0032466 GO:0051016
17	0.07	0.425	4.74	0.03	0.78	4l9oA	GO:0005634 GO:0005643 GO:0005783 GO:0005789 GO:0006810 GO:0012507 GO:0015031 GO:0016020 GO:0016192 GO:0031410 GO:0051028
18	0.07	0.432	4.77	0.07	0.83	1s4uX	GO:0000228 GO:0005634 GO:0005694 GO:0005737 GO:0006461 GO:0007131 GO:0034427 GO:0051321 GO:0051607 GO:0055087 GO:0065004 GO:0070478 GO:0070481

Consensus prediction of GO terms

Molecular Function	GO:0018024	GO:0042393	GO:0010485
GO-Score	0.32	0.32	0.32
Biological Processes	GO:0035947	GO:0043967	GO:0030030	GO:0034968	GO:0045722	GO:0045944	GO:0048666
GO-Score	0.32	0.32	0.32	0.32	0.32	0.32	0.32
Cellular Component	GO:0000123	GO:0044665
GO-Score	0.32	0.32

(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 Rv0572c

[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]