I-TASSER results

Input Sequence in FASTA format

>protein (129 residues)
MDCCEERGVARHKGLSQVGTPGCPRWSQAVSCRCSAYREAAVTAVQMPLTPGYGETPLPH
DELAALLPEVVEVLDKPITRADVYDLEQGLQDQVFDLLMPTAVEGSLSLDELLSDHFVRD
LHARMFGPV

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MDCCEERGVARHKGLSQVGTPGCPRWSQAVSCRCSAYREAAVTAVQMPLTPGYGETPLPHDELAALLPEVVEVLDKPITRADVYDLEQGLQDQVFDLLMPTAVEGSLSLDELLSDHFVRDLHARMFGPV
Prediction	CCCHHHHCHHHHHCCCCCCCCCCCCCCCCEEEEHHHHHHHHHEEEHCCCCCCCCCCCCCHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHCCC
Conf.Score	975666554555455556899998665545555465556653566568888888999996899999999999856788567899999999999999986666547888889999999999999876689
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MDCCEERGVARHKGLSQVGTPGCPRWSQAVSCRCSAYREAAVTAVQMPLTPGYGETPLPHDELAALLPEVVEVLDKPITRADVYDLEQGLQDQVFDLLMPTAVEGSLSLDELLSDHFVRDLHARMFGPV
Prediction	661167543443541552435314414521424143245211311423134434734244640331044015114431443313414541464014102322253513144113431144034423458
	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

CCCHHHHCHHHHHCCCCCCCCCCCCCCCCEEEEHHHHHHHHHEEEHCCCCCCCCCCCCCHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHCCC
MDCCEERGVARHKGLSQVGTPGCPRWSQAVSCRCSAYREAAVTAVQMPLTPGYGETPLPHDELAALLPEVVEVLDKPITRADVYDLEQGLQDQVFDLLMPTAVEGSLSLDELLSDHFVRDLHARMFGPV

4uw2A4

0.19

0.98

0.81

MUSTER

ADVVSER-TAKDEGVFVVGRSRPLDGKHKLSYEWNHYEELWRTYAPR-IYAGNGRLKGKLESKKGLLWKLLEIREDPNDVRWAYLTAYLLGRHGLSDLFPELVGIDTKAVERQPVYWVDGVLKIVLAVR

5ed7A2

0.15

0.95

0.54

dPPAS

RDALAAGTTAEQLLMFDLLPPKDVPVGSDV--QADSTALLRFIESQRLAVPG----GVISPEHVAYLGAFLSVLYAGRGRMSAATHTARLTGVTSLVLAVGDVDRLSAFDRGAAGAASRTRAAGYLDVL

3qp9A1

0.25

0.18

0.72

0.58

wdPPAS

-------------GLS--GREDRSAEAAPV---LAALSGAGADPVQLDVSPLGD-----RQRLAATLGEALAAAGGAVD---VLSL-LAWDES-HPAPFTRGTGATLTLVQALEDAGVA-------AP-

4uw2A4

0.19

0.97

0.77

wMUSTER

-DVVSER-TAKDEGVFVVGRSRPLDGKHKLSYEWNHYEELWRTYAPR-IYAGNGRLKGKLESKKGLLWKLLEIREDPNDVRWAYLTAYLLGRHGLSDLFPELVGIDTKAVER-PVYWVDGVLKIVLAVR

3qp9A1

0.26

0.19

0.72

0.60

wPPAS

-------------GLS--GRPDRSAEAAPV---LAALSGAGADPVQLDVSPLGD-----RQRLAATLGEALAAAGGAVD---VLSL-LAWDES-HPAPFTRGTGATLTLVQALEDAGVA-------AP-

3qp9A1

0.24

0.18

0.74

0.59

dPPAS2

-------------GLS--GREDRSAEAAPV---LAALSGAGADPVQLDVSPL-----GDRQRLAATLGEALAAAGGAVDG--VLSL-LAWDESAHPAPFTRGTGATLTLVQALEDAGVA-------AP-

3qp9A1

0.24

0.18

0.73

0.67

PPAS

-------------GLS--GREDRSAEAAPV---LAALSGAGADPVQLDVSPLGD-----RQRLAATLGEALAAAGGAVD---VLSL-LAWDESAHPAPFTRGTGATLTLVQALEDAGVA-------AP-

3i5zA2

0.28

0.22

0.78

0.72

Env-PPAS

-------GA----GPEMVGQVDVGPRYTAYGMVCSAYVNKVRVAIKK-ISP-F-EHQTTLREIKILLREIIGINDRAPTIEQVY-I-------VQDLKFDM--E----LDDLPKEKLKELIFEETARPG

4me2A2

0.16

0.14

0.88

0.72

MUSTER

-------DPELYA--TFVSS--SPSNDPAAAAAVDALVEAFIEEKERGAAGGSSEGVWVGEDVYKLTRLVRALVAKGRARAAWRVYEAAVREYMYRVMAKGMKRLGLDEEAAEVEADLADWEARH----

4me2A2

0.16

0.14

0.88

0.52

dPPAS

-----------DPELYATFVSSSPSNDPAAAAAVDALVEAFIEEKERGAAGGSSEGVWVGEDVYKLTRLVRALVAKGRARAAWRVYEAAVREYMYRVMAKGMKRLGLDEEAAEVEADLADWEARH----

(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=-3.92

Estimated TM-score = 0.29±0.09

Estimated RMSD = 13.6±4.0Å

Download Model 2

C-score=-4.01

Download Model 3

C-score=-4.06

Download Model 4

C-score=-3.94

Download Model 5

C-score=-4.56

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	5cwlA	0.607	3.92	0.076	0.884
2	5cwmA	0.601	3.85	0.105	0.876
3	4um2A	0.599	3.88	0.118	0.853
4	5cwbA	0.598	4.14	0.095	0.946
5	1v7vA	0.598	4.07	0.076	0.899
6	5cwnA	0.596	3.90	0.078	0.868
7	1k2wA	0.590	3.56	0.055	0.845
8	3cxrA	0.588	3.23	0.047	0.822
9	1zemA	0.588	3.49	0.019	0.837
10	4npcA	0.588	3.51	0.055	0.845

(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	0.10	3	4jtcB	PGW	Rep, Mult	83,90,121
2	0.06	2	5jreH	ADE	Rep, Mult	71,72,120
3	0.06	2	2wsbB	POL	Rep, Mult	23,46,66,69,70
4	0.03	1	2wsbC	POL	Rep, Mult	10,34,36,40
5	0.03	1	2ebaE	FAD	Rep, Mult	15,20,21,41
6	0.03	1	3ls1A	ZN	Rep, Mult	60,101
7	0.03	1	4bo3B	U98	Rep, Mult	64,108,115,117
8	0.03	1	1h1lB	MG	Rep, Mult	92,96
9	0.03	1	2wdzD	1SP	Rep, Mult	63,66,67,93,97
10	0.03	1	3o03A	GCO	Rep, Mult	39,41,46,66,69
11	0.03	1	4rynA	MPG	Rep, Mult	95,98,99,102,119
12	0.03	1	2wsbA	POL	Rep, Mult	27,45,66,73,74

	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	1ayxA	0.578	4.23	0.056	0.899	3.2.1.3	5
2	0.060	2cqsA	0.586	4.40	0.049	0.938	2.4.1.20	55
3	0.060	1ujkB	0.552	3.36	0.067	0.791	3.4.23.46	69
4	0.060	1a27A	0.527	4.23	0.026	0.837	1.1.1.62	NA
5	0.060	2pg0A	0.572	3.74	0.036	0.861	1.3.99.3	NA
6	0.060	3ftpA	0.580	3.68	0.091	0.853	1.1.1.100	NA
7	0.060	1gegE	0.578	3.59	0.055	0.845	1.1.1.5	63
8	0.060	1so8A	0.547	3.67	0.083	0.822	1.1.1.35,1.1.1.178	NA
9	0.060	1u7tA	0.588	3.71	0.080	0.876	1.1.1.178,1.1.1.35	37
10	0.060	3cxrA	0.588	3.23	0.047	0.822	1.1.1.69	NA
11	0.060	1hxhD	0.586	3.48	0.064	0.853	1.1.1.51	NA
12	0.060	2ebaA	0.577	3.84	0.045	0.853	1.3.99.7	41
13	0.060	2f6dA	0.579	4.21	0.065	0.884	3.2.1.3	85
14	0.060	1uzmB	0.573	3.43	0.067	0.814	1.1.1.100	NA
15	0.060	1i01C	0.546	3.68	0.053	0.798	1.1.1.100	NA
16	0.060	1hxhA	0.585	3.45	0.073	0.853	1.1.1.51	NA
17	0.060	1ydeF	0.575	3.61	0.083	0.845	1.1.1.-	37
18	0.060	3gvcB	0.572	3.75	0.064	0.853	1.-.-.-	37
19	0.060	1snyA	0.571	4.02	0.054	0.853	1.1.1.184	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	0.425	4.36	0.04	0.65	2gw1A	GO:0005739 GO:0005741 GO:0005742 GO:0006626 GO:0006886 GO:0015266 GO:0015450 GO:0016020 GO:0016021 GO:0030150 GO:0030943 GO:0031307 GO:0045039
1	0.09	0.488	4.26	0.04	0.81	4uvkA	GO:0000755 GO:0003682 GO:0005634 GO:0005829 GO:0006473 GO:0007064 GO:0009847 GO:0031505 GO:0031618 GO:0031934 GO:0034990 GO:1990707
2	0.07	0.599	3.88	0.12	0.85	4um2A	GO:0000184 GO:0000333 GO:0000723 GO:0000781 GO:0003677 GO:0004518 GO:0004519 GO:0004521 GO:0005634 GO:0005694 GO:0005697 GO:0005730 GO:0005737 GO:0005829 GO:0006406 GO:0016787 GO:0032210 GO:0035145 GO:0035303 GO:0042162 GO:0043021 GO:0046872 GO:0070034 GO:0070182 GO:0090305 GO:0090502 GO:1904354
3	0.07	0.463	4.11	0.07	0.73	3zheB	GO:0000184 GO:0005634 GO:0005737
4	0.07	0.473	4.81	0.05	0.81	1ya0B	GO:0000184 GO:0005634 GO:0005737 GO:0005829 GO:0006406 GO:0035303 GO:0042162 GO:0045111 GO:0051721
5	0.07	0.423	4.86	0.04	0.77	3mznA	GO:0003824 GO:0008152 GO:0008872 GO:0016829 GO:0046872
6	0.07	0.389	5.01	0.04	0.74	4otkA	GO:0005618 GO:0005886 GO:0016491 GO:0040007 GO:0055114
7	0.06	0.440	4.17	0.10	0.68	5et1A	GO:0003779 GO:0005737 GO:0005856 GO:0005902 GO:0005903 GO:0007605 GO:0007626 GO:0015629 GO:0017124 GO:0030046 GO:0030054 GO:0031941 GO:0032420 GO:0032421 GO:0032426 GO:0042995 GO:0043197 GO:0051015 GO:0051017 GO:0051491 GO:0051494 GO:0051639
8	0.06	0.422	4.40	0.03	0.72	2y4uA	GO:0004860 GO:0005737 GO:0005783 GO:0005788 GO:0005790 GO:0005829 GO:0006417 GO:0006986 GO:0016020 GO:0019901 GO:0031205 GO:0036494 GO:0036498 GO:0043066 GO:0051087 GO:0051603 GO:0051607 GO:0051787 GO:0070062 GO:0070417 GO:1903561 GO:1903912 GO:1904030
9	0.06	0.361	4.98	0.05	0.66	3wwpA	GO:0016829 GO:0046872
10	0.06	0.397	4.67	0.08	0.69	1s70B	GO:0005737 GO:0007165 GO:0019208 GO:0019901 GO:0030018 GO:0030155 GO:0031672 GO:0035507 GO:0071889 GO:0072357
11	0.06	0.407	3.08	0.05	0.55	1eq1A	GO:0005576 GO:0006810 GO:0006869 GO:0008289
12	0.06	0.390	4.57	0.04	0.62	4k3vB	GO:0006810 GO:0007155 GO:0030001 GO:0046872
13	0.06	0.413	4.32	0.07	0.67	4rlvA	GO:0002027 GO:0003283 GO:0005200 GO:0005622 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0006874 GO:0006888 GO:0007165 GO:0007399 GO:0008093 GO:0010628 GO:0010881 GO:0010882 GO:0014704 GO:0016020 GO:0016323 GO:0016324 GO:0019899 GO:0019901 GO:0030018 GO:0030054 GO:0030315 GO:0030507 GO:0030674 GO:0030913 GO:0031430 GO:0031647 GO:0031672 GO:0033292 GO:0033365 GO:0034394 GO:0034613 GO:0036309 GO:0036371 GO:0042383 GO:0043005 GO:0043034 GO:0043268 GO:0044325 GO:0045121 GO:0045202 GO:0045211 GO:0050821 GO:0051117 GO:0051279 GO:0051597 GO:0051924 GO:0051928 GO:0055117 GO:0060307 GO:0070296 GO:0070972 GO:0072659 GO:0072661 GO:0086004 GO:0086005 GO:0086014 GO:0086015 GO:0086046 GO:0086066 GO:0086070 GO:0086091 GO:0098907 GO:0098910 GO:1901018 GO:1901019 GO:1901021 GO:2001259
14	0.06	0.337	4.70	0.03	0.57	4l11A	GO:0005216 GO:0005249 GO:0005887 GO:0006810 GO:0006811 GO:0006813 GO:0016020 GO:0016021 GO:0034220 GO:0042391 GO:0055085 GO:0071805
15	0.06	0.391	3.97	0.13	0.58	2zgdA
16	0.06	0.318	5.07	0.10	0.59	3h7mA	GO:0000155 GO:0000160 GO:0000166 GO:0005524 GO:0005622 GO:0007165 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0023014
17	0.06	0.298	4.08	0.02	0.47	1f6vA	GO:0000166 GO:0003677 GO:0005524 GO:0006260 GO:0006313 GO:0015074 GO:0016787 GO:0016887 GO:0030430 GO:0032196 GO:0039693 GO:0046872
18	0.06	0.254	5.07	0.05	0.47	2l6aA	GO:0000166 GO:0005524 GO:0005634 GO:0005737 GO:0006919 GO:0007165 GO:0008588 GO:0008656 GO:0009968 GO:0031953 GO:0032088 GO:0036336 GO:0043122 GO:0043124 GO:0043281 GO:0045345 GO:0045381 GO:0045409 GO:0045751 GO:0050710 GO:0050711 GO:0050718 GO:0050728 GO:0050729 GO:0070373 GO:0071345 GO:1901223

Consensus prediction of GO terms

Molecular Function	GO:0030943	GO:0015450	GO:0015266	GO:0042162	GO:0003682	GO:0070182	GO:0043021	GO:0070034	GO:0004521	GO:0046872	GO:0051721
GO-Score	0.13	0.13	0.13	0.13	0.09	0.07	0.07	0.07	0.07	0.07	0.07
Biological Processes	GO:0000956
GO-Score	0.37
Cellular Component	GO:0043231	GO:0044444
GO-Score	0.51	0.40

(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 Rv1052

[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]