I-TASSER results

Input Sequence in FASTA format

>protein (110 residues)
MANDARPLARLANCRVGDQSSATHAYTVGPVLGVPPTGGVDLRYGGRAGIGRSETVTDHG
AVGRRYHQPCAGQIRLSELRVTILLRCETLCETAQLLRCPPLPCDCSTPL

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MANDARPLARLANCRVGDQSSATHAYTVGPVLGVPPTGGVDLRYGGRAGIGRSETVTDHGAVGRRYHQPCAGQIRLSELRVTILLRCETLCETAQLLRCPPLPCDCSTPL
Prediction	CCCCHHHHHHHHHCCCCCCCCCEEEEEEHCCHCCCCCCCCEEEHCCCCCCCCCCCHCCCCCCCEEHCCCCCCCEEHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCC
Conf.Score	98656788888866556765554666654545689998856776664578776545566665444457766553457667899999999999988874899999899999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MANDARPLARLANCRVGDQSSATHAYTVGPVLGVPPTGGVDLRYGGRAGIGRSETVTDHGAVGRRYHQPCAGQIRLSELRVTILLRCETLCETAQLLRCPPLPCDCSTPL
Prediction	84653432241251433565534312222323423443424133334343444542464333344245413441414513020103043115314226035232627468
	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

CCCCHHHHHHHHHCCCCCCCCCEEEEEEHCCHCCCCCCCCEEEHCCCCCCCCCCCHCCCCCCCEEHCCCCCCCEEHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCC
MANDARPLARLANCRVGDQSSATHAYTVGPVLGVPPTGGVDLRYGGRAGIGRSETVTDHGAVGRRYHQPCAGQIRLSELRVTILLRCETLCETAQLLRCPPLPCDCSTPL

2hjhA

0.21

0.19

0.91

0.71

MUSTER

IFHDPSVFYNIANLPPEKIYSPLHSF--GKLLRN--TQNID----NYAGIS-TDKLVQHGSFATATCVTCHWNLPGERIFNKIRNLCPY-CYKKRREYFPPYILNSYGVL

3zifN

0.18

0.15

0.87

0.68

dPPAS

RIYVPYVTARLPKWSGSVQDKTGSNMLGGVVL---PPNSQAHRTETVGTEATRDNLHAEGARRPEDQTPYMILVRMDLLEESNQQLLATLNRLRTGLAA-----------

3k5iC4

0.18

0.12

0.65

0.58

wdPPAS

-----QP-SIMLN--IGGAAPDTHLQAAECALSIP---NASIHL------SKGAA-----KPGRKM-----GHITVAPTMHEAETHIQPLIDVVDRIR------------

4c2mA1

0.26

0.20

0.77

0.72

wMUSTER

ILT-AKEIRNLSAKQI------TNPTVLDN-LGHPVSGGLDLALG----FLRNLCSTC----GLDEKF-CPGHIELP-VPC---YNPLFFNQLYIYLRA----CFCHHFR

4r4eB

0.25

0.16

0.65

0.60

wPPAS

MSDNIRRSMPL---PIGIVMQLT---------ELSAQ----IRY--ENGLARTE-----G--NRLFSF----DVKLLEIKHLIEQ---NMAGIKQILAKA----E-AEP-

4e75A3

0.16

0.13

0.78

0.67

dPPAS2

---------QIANVHIGSNTAAAKCGIAGSTIG----KNC--ILAGACGVAGHLSIADNTGVTKNISEASSGFENNHWKKTIVRLRQLADVPLTQITKRLD---------

2jmlA

0.21

0.14

0.65

0.63

PPAS

----------------G--SHMT--LRIRTITGIRET----LRA--RYGFPRPL--SEGN--NYRVYSR---EVAVRRVARLIQEEGLSVSEAIAQVKTEP-PRE-----

3eo3A1

0.34

0.22

0.65

0.74

Env-PPAS

---------------------TLSALAVD--L-----GGTNLRV----AI-----VSMKGEIVKKYTQFNPKT--YEERINLILQMCVEAAAEAVKLNCRILSTDLRTPL

1w7cA

0.19

0.17

0.91

0.71

MUSTER

LDEDGDLPPRNA--RTGEGEEGFEELKVGPLPVSDETTIEPLSFYNTNG--KSKLPFEVGHL-----DRIK-SAAKSSFLNKNLNTTIMRDVLEGLIGVPYMGCHSAAPQ

2ftcD1

0.18

0.14

0.76

0.67

dPPAS

--HQV-AMWQKNFKRISYAKTKTRAEVRGGGRKPPQKGTGRARHGSIRSPLWRGGGVAHGPRGPTYYYMLPMKVRALGLKVALTVKL-----------------------

(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=-4.25

Estimated TM-score = 0.27±0.08

Estimated RMSD = 14.0±3.9Å

Download Model 2

C-score=-4.41

Download Model 3

C-score=-4.58

Download Model 4

C-score=-4.86

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	1wymA	0.494	3.85	0.053	0.764
2	3bxjB	0.490	4.01	0.057	0.800
3	1wixA	0.490	4.01	0.080	0.773
4	1tlbA	0.486	4.33	0.068	0.818
5	2aexA	0.486	4.38	0.078	0.846
6	5eo6A	0.485	4.26	0.069	0.836
7	2qt8B	0.485	4.17	0.049	0.827
8	4bejA	0.481	3.99	0.069	0.791
9	1wypA	0.480	3.81	0.080	0.746
10	4zwjA	0.480	4.32	0.073	0.809

(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	0.11	4	1xmeC	HAS	Rep, Mult	81,85
2	0.08	3	2atcB	ZN	Rep, Mult	87,99,104,106
3	0.05	2	1ao0A	ADP	Rep, Mult	40,41,43
4	0.05	2	2ennA	ZN	Rep, Mult	59,87,91,106
5	0.03	1	3ablA	CDL	Rep, Mult	5,9,12,16
6	0.03	1	3dwrB	0PA	Rep, Mult	15,90,101,102
7	0.03	1	2dkiA	XE	Rep, Mult	76,102,109,110
8	0.03	1	2o7eA	PMI	Rep, Mult	73,77,80
9	0.03	1	3dwsA	FIC	Rep, Mult	53,62,65,67
10	0.03	1	4xk8L	CLA	Rep, Mult	32,90
11	0.03	1	1oy0A	MG	Rep, Mult	18,78
12	0.03	1	3hl2A	TS6	Rep, Mult	52,53,68

	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	1cp9B	0.445	4.51	0.103	0.773	3.5.1.11	NA
2	0.060	2w5vA	0.453	4.86	0.048	0.827	3.1.3.1	NA
3	0.060	1k7hA	0.446	4.93	0.058	0.809	3.1.3.1	80
4	0.060	2o6yA	0.460	4.60	0.082	0.773	4.3.1.-	NA
5	0.060	2af4C	0.456	4.18	0.082	0.764	2.3.1.8	94
6	0.060	1ssqD	0.414	4.47	0.024	0.700	2.3.1.30	NA
7	0.060	1h2bB	0.447	3.86	0.110	0.736	1.1.1.1	89
8	0.060	1zzwA	0.434	4.01	0.024	0.718	3.1.3.16,3.1.3.48	NA
9	0.060	2nxeA	0.445	3.87	0.045	0.736	2.1.1.-	29
10	0.060	1tlbA	0.486	4.33	0.068	0.818	1.3.3.3	13,95
11	0.060	2h6eA	0.467	4.00	0.064	0.773	1.1.1.1	93
12	0.060	2w00B	0.446	4.36	0.034	0.773	3.1.21.3	NA
13	0.060	3k92A	0.473	4.55	0.113	0.836	1.4.1.2	NA
14	0.060	1jtnA	0.340	4.73	0.048	0.654	3.2.1.17	NA
15	0.060	3f81A	0.458	3.81	0.089	0.746	3.1.3.16,3.1.3.48	NA
16	0.060	1zefA	0.449	4.84	0.058	0.809	3.1.3.1	80
17	0.060	2occN	0.361	4.79	0.055	0.673	1.9.3.1	NA
18	0.060	2eerB	0.459	3.86	0.076	0.754	1.1.1.1	NA
19	0.060	3i4cC	0.421	4.03	0.078	0.727	1.1.1.1	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	0.13	0.439	4.23	0.08	0.75	1werA	GO:0000165 GO:0000281 GO:0001570 GO:0001726 GO:0001948 GO:0001953 GO:0005096 GO:0005102 GO:0005737 GO:0005829 GO:0005886 GO:0007162 GO:0007165 GO:0008360 GO:0009790 GO:0019870 GO:0030833 GO:0031235 GO:0035556 GO:0043087 GO:0043524 GO:0043547 GO:0046580 GO:0048013 GO:0048514 GO:0051020 GO:0051252
1	0.07	0.486	4.33	0.07	0.82	1tlbA	GO:0004109 GO:0005737 GO:0005829 GO:0006779 GO:0006782 GO:0006783 GO:0016491 GO:0042803 GO:0055114
2	0.07	0.485	4.26	0.07	0.84	5eo6A	GO:0004109 GO:0006779 GO:0006782 GO:0006783 GO:0016491 GO:0055114
3	0.07	0.484	4.18	0.05	0.83	3dwrB	GO:0004109 GO:0005737 GO:0006779 GO:0006782 GO:0006783 GO:0016491 GO:0042803 GO:0055114
4	0.07	0.471	3.88	0.07	0.73	5j8eB	GO:0000242 GO:0005737 GO:0005794 GO:0005801 GO:0005813 GO:0005815 GO:0005829 GO:0005856 GO:0005874 GO:0006810 GO:0007032 GO:0007040 GO:0008017 GO:0008333 GO:0015031 GO:0022027 GO:0030897 GO:0031122 GO:0034451 GO:0034454 GO:0042802 GO:0045022 GO:0050768 GO:0051645 GO:0070695 GO:0071539 GO:0097150
5	0.07	0.484	4.15	0.06	0.82	3dwsB	GO:0004109 GO:0005737 GO:0006779 GO:0006782 GO:0006783 GO:0016491 GO:0042803 GO:0055114
6	0.07	0.490	4.01	0.08	0.77	1wixA	GO:0003779 GO:0005737 GO:0005829 GO:0005856 GO:0005874 GO:0006810 GO:0007032 GO:0007040 GO:0007275 GO:0007283 GO:0007286 GO:0008017 GO:0008333 GO:0015031 GO:0015630 GO:0030154 GO:0030897 GO:0042802 GO:0045022 GO:0070695
7	0.07	0.444	4.64	0.08	0.76	2rr8A	GO:0001726 GO:0001817 GO:0005095 GO:0005096 GO:0005509 GO:0005516 GO:0005547 GO:0005737 GO:0005829 GO:0005874 GO:0005884 GO:0005886 GO:0005911 GO:0005913 GO:0005925 GO:0007165 GO:0007173 GO:0007264 GO:0008543 GO:0015629 GO:0015630 GO:0016020 GO:0016328 GO:0017048 GO:0019901 GO:0019903 GO:0019904 GO:0030424 GO:0030426 GO:0030496 GO:0030529 GO:0031234 GO:0031252 GO:0032403 GO:0034260 GO:0035305 GO:0036057 GO:0036120 GO:0036464 GO:0043005 GO:0043087 GO:0043234 GO:0043539 GO:0043547 GO:0044344 GO:0044548 GO:0045860 GO:0048008 GO:0048365 GO:0070062 GO:0071277 GO:0071364 GO:0071902 GO:0072015 GO:0098609 GO:0098641 GO:1990138
8	0.07	0.494	3.85	0.05	0.76	1wymA	GO:0005913 GO:0030855 GO:0031982 GO:0070062 GO:0098609 GO:0098641
9	0.07	0.486	4.38	0.08	0.85	2aexA	GO:0004109 GO:0005212 GO:0005737 GO:0005739 GO:0005743 GO:0005758 GO:0006779 GO:0006782 GO:0006783 GO:0010035 GO:0010039 GO:0010288 GO:0016020 GO:0016491 GO:0017085 GO:0042802 GO:0042803 GO:0046685 GO:0051597 GO:0055114
10	0.07	0.450	3.71	0.10	0.68	3ky9B	GO:0003700 GO:0005085 GO:0005089 GO:0005829 GO:0005886 GO:0005911 GO:0006355 GO:0006909 GO:0006955 GO:0007186 GO:0007229 GO:0007264 GO:0008361 GO:0014066 GO:0030168 GO:0030217 GO:0030593 GO:0030676 GO:0031295 GO:0035023 GO:0035556 GO:0038095 GO:0038096 GO:0042110 GO:0043065 GO:0043087 GO:0043547 GO:0045785 GO:0045954 GO:0046854 GO:0046872 GO:0046934 GO:0048010 GO:0048015 GO:0051056 GO:0072593
11	0.07	0.480	3.81	0.08	0.75	1wypA	GO:0003779 GO:0005516 GO:0005856 GO:0005925 GO:0006940 GO:0031032
12	0.07	0.432	3.60	0.08	0.66	1wynA	GO:0001725 GO:0003779 GO:0005516 GO:0005856 GO:0005911 GO:0005913 GO:0005925 GO:0007010 GO:0016020 GO:0031032 GO:0032970 GO:0070062 GO:0071260 GO:0098609 GO:0098641
13	0.07	0.441	4.18	0.07	0.75	1tk1A	GO:0004109 GO:0005737 GO:0005829 GO:0006779 GO:0006782 GO:0006783 GO:0016491 GO:0042803 GO:0055114
14	0.07	0.359	5.17	0.04	0.75	3fayA	GO:0001726 GO:0001817 GO:0005095 GO:0005096 GO:0005509 GO:0005516 GO:0005547 GO:0005737 GO:0005829 GO:0005874 GO:0005884 GO:0005886 GO:0005911 GO:0005913 GO:0005925 GO:0007165 GO:0007173 GO:0007264 GO:0008543 GO:0015629 GO:0015630 GO:0016020 GO:0016328 GO:0017048 GO:0019901 GO:0019903 GO:0019904 GO:0030424 GO:0030426 GO:0030496 GO:0030529 GO:0031234 GO:0031252 GO:0032403 GO:0034260 GO:0035305 GO:0036057 GO:0036120 GO:0036464 GO:0043005 GO:0043087 GO:0043234 GO:0043539 GO:0043547 GO:0044344 GO:0044548 GO:0045860 GO:0048008 GO:0048365 GO:0070062 GO:0071277 GO:0071364 GO:0071902 GO:0072015 GO:0098609 GO:0098641 GO:1990138
15	0.07	0.490	4.01	0.06	0.80	3bxjB	GO:0005096 GO:0005737 GO:0007165 GO:0014069 GO:0016020 GO:0017124 GO:0019901 GO:0030054 GO:0031235 GO:0043087 GO:0043547 GO:0045202 GO:0046580 GO:0048167
16	0.06	0.462	4.20	0.09	0.77	1pxyB	GO:0003779 GO:0005737 GO:0005856 GO:0007623 GO:0046872
17	0.06	0.453	4.22	0.07	0.74	2d86A	GO:0001525 GO:0005070 GO:0005085 GO:0005089 GO:0005096 GO:0005154 GO:0005737 GO:0005829 GO:0005886 GO:0006906 GO:0006974 GO:0007229 GO:0007264 GO:0008361 GO:0009967 GO:0016477 GO:0030031 GO:0030032 GO:0030168 GO:0030593 GO:0030676 GO:0030890 GO:0035023 GO:0035556 GO:0038095 GO:0038096 GO:0042493 GO:0043065 GO:0043087 GO:0043547 GO:0043552 GO:0045785 GO:0046872 GO:0048010 GO:0048013 GO:0050853 GO:0051056 GO:0070062
18	0.06	0.439	4.09	0.03	0.73	1ujoA	GO:0005737 GO:0007010 GO:0030855

Consensus prediction of GO terms

Molecular Function	GO:0016634
GO-Score	0.37
Biological Processes	GO:0046501	GO:0006783
GO-Score	0.37	0.37
Cellular Component	GO:0044444
GO-Score	0.49

(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 Rv2269c

[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]