I-TASSER results

Input Sequence in FASTA format

>protein (64 residues)
MLEKCPHASVDCGASKIGITDNDPATATNRRLASTIRKPPIEHAAGPLGSTSRAGHRSYG
GVAS

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| MLEKCPHASVDCGASKIGITDNDPATATNRRLASTIRKPPIEHAAGPLGSTSRAGHRSYGGVAS
Prediction	CCCCCCCCCCHCCCCEHCCCCCCCCHHHHHHHHHHHCCCCHHHCCCCCCCCCCCCCCCCCCCCC
Conf.Score	9866898754457646657789965578898998766898455678887655566655577889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| MLEKCPHASVDCGASKIGITDNDPATATNRRLASTIRKPPIEHAAGPLGSTSRAGHRSYGGVAS
Prediction	7365145342523354141356543434454135315534164243433444434445344448
	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

                   |                   |                   |

Sec.Str
Seq

CCCCCCCCCCHCCCCEHCCCCCCCCHHHHHHHHHHHCCCCHHHCCCCCCCCCCCCCCCCCCCCC
MLEKCPHASVDCGASKIGITDNDPATATNRRLASTIRKPPIEHAAGPLGSTSRAGHRSYGGVAS

2mf8A

0.30

0.28

0.95

0.72

MUSTER

LL-TCPHITYASHRSLSGCPLADKSLRNLMAAHSADLKCPTPGCDG-SGTGNYASHRSLSGRA-

2octA1

0.19

0.14

0.73

0.87

dPPAS

----------MSG----APSATQPATAETQHIADQV-RSQLEEKYNKKFPVFKAVSFKSQVV--

2octA1

0.23

0.16

0.67

0.77

wdPPAS

---------M-SG----APSATQPATAETQHIADQV-RSQLEEKYNKKFPVFKA---SF--VV-

2zixA2

0.19

0.17

0.91

0.72

wMUSTER

QLMQVRGVSGEK-AA--ALVDRYS---TPASLLAAYDACATPKEQETLLSKCGRLQRNLGPALS

2mf8A

0.38

0.33

0.88

0.64

wPPAS

LL-TCP--TPGC--DGSGITGN-PLADKSMAAHSADLKCPTPGCDG-SGITGNASHRSLSGRA-

2octA1

0.19

0.14

0.73

0.86

dPPAS2

----------MSG----APSATQPATAETQHIADQV-RSQLEEKYNKKFPVFKAVSFKSQVV--

2octA1

0.21

0.16

0.73

0.81

PPAS

M----------SG----APSATQPATAETQHIADQV-RSQLEEKYNKKFPVFKAVSFKSQVV--

1pftA

0.26

0.19

0.73

1.14

Env-PPAS

MVNKCP----ACESAEL-IYDPERGEIVCAKCGYVIEENIIDM--GP-------EWRAF---DA

2zixA2

0.19

0.17

0.91

0.71

MUSTER

QLMQVRGVSGEK-AA--ALVDRYS---TPASLLAAYDACATPKEQETLLSKCGRLQRNLGPALS

1balA

0.22

0.17

0.78

0.87

dPPAS

------YASLE-------EQNNDALSPAIRRLLAEHNLDASAKGTGVGGRLTREDVEKHLAKA-

(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=-2.80

Estimated TM-score = 0.39±0.13

Estimated RMSD = 9.0±4.6Å

Download Model 2

C-score=-3.55

Download Model 3

C-score=-2.92

Download Model 4

C-score=-3.63

Download Model 5

C-score=-4.59

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	2ckfA2	0.510	3.72	0.000	0.828
2	5k6kA1	0.498	3.07	0.032	0.812
3	4o6cA1	0.494	2.78	0.066	0.781
4	4o6bA	0.490	2.90	0.082	0.781
5	2wpvC1	0.481	3.28	0.019	0.781
6	4rgkA	0.480	3.13	0.032	0.750
7	4gvqA	0.480	2.76	0.033	0.766
8	5jk4A2	0.478	3.93	0.102	0.922
9	3gasA	0.478	3.69	0.123	0.844
10	2x3mA	0.477	2.85	0.071	0.766

(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	6	1ea0A	F3S	Rep, Mult	5,6,7,8,9,10,11,12,17,18
2	0.08	5	4u4mC	URE	Rep, Mult	27,30
3	0.07	4	3du4A	PLP	Rep, Mult	56,58
4	0.05	3	2z6iB	CA	Rep, Mult	33,36
5	0.05	3	1gahA	MAN	Rep, Mult	49,51,52
6	0.03	2	4d2bA	78N	Rep, Mult	41,44
7	0.03	2	4bjwB	I3C	Rep, Mult	26,27
8	0.02	1	2wpdF	ATP	Rep, Mult	52,59
9	0.02	1	2pywB	EDO	Rep, Mult	33,37,41,52
10	0.02	1	2gbxA	FES	Rep, Mult	12,16,17,59,60,62
11	0.02	1	1uwcA	FER	Rep, Mult	24,29
12	0.02	1	4y283	CLA	Rep, Mult	29,32
13	0.02	1	3bbxL	MG	Rep, Mult	58,60

	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	2excX	0.452	3.26	0.056	0.812	2.7.11.24,2.7.1.37	34
2	0.060	1yqjA	0.449	3.58	0.018	0.828	2.7.11.24,2.7.1.37	34
3	0.060	2z02B	0.458	3.28	0.053	0.828	6.3.2.6	42,51,53
4	0.060	2esmA	0.461	3.23	0.052	0.812	2.7.11.1	38
5	0.060	2h96A	0.456	3.18	0.057	0.797	2.7.11.24	NA
6	0.060	1o0sA	0.455	3.33	0.036	0.812	1.1.1.38	NA
7	0.060	2w4oA	0.458	3.46	0.036	0.812	2.7.11.17	NA
8	0.060	2ozoA	0.465	3.33	0.086	0.844	2.7.10.2	NA
9	0.060	2vdcA	0.461	3.91	0.066	0.891	1.4.1.13	NA
10	0.060	1jegA	0.259	3.80	0.045	0.531	2.7.10.2	20
11	0.060	1fvrB	0.469	3.45	0.071	0.844	2.7.10.1	23,25,29
12	0.060	2wb8A	0.476	3.56	0.068	0.844	2.7.11.1	13,21
13	0.060	3d7uA	0.406	3.61	0.071	0.812	2.7.10.2	27
14	0.060	3itzA	0.461	3.51	0.018	0.828	2.7.11.24	4
15	0.060	2z7rA	0.435	3.84	0.000	0.797	2.7.11.1	NA
16	0.060	3g51A	0.453	3.43	0.018	0.812	2.7.11.1	NA
17	0.060	3h9fA	0.460	3.26	0.056	0.812	2.7.12.1	33,59
18	0.060	1ea0A	0.461	3.91	0.066	0.891	1.4.1.13	NA
19	0.060	2evaA	0.468	3.71	0.054	0.859	2.7.11.25	38,40

(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	0.08	0.358	4.16	0.02	0.75	1eg9A	GO:0005506 GO:0006725 GO:0016491 GO:0016705 GO:0016708 GO:0018625 GO:0019439 GO:0046872 GO:0051213 GO:0051536 GO:0051537 GO:0055114
1	0.07	0.363	4.55	0.03	0.77	2b1xA	GO:0005506 GO:0006725 GO:0016491 GO:0016705 GO:0016708 GO:0019439 GO:0046872 GO:0051213 GO:0051536 GO:0051537 GO:0055114
2	0.07	0.490	3.09	0.08	0.80	4o6bB	GO:0000166 GO:0001172 GO:0003723 GO:0003724 GO:0003725 GO:0003824 GO:0003968 GO:0004252 GO:0004386 GO:0004482 GO:0004483 GO:0005198 GO:0005524 GO:0005576 GO:0006351 GO:0006355 GO:0006370 GO:0006397 GO:0006508 GO:0008026 GO:0008152 GO:0008168 GO:0008233 GO:0008236 GO:0016020 GO:0016021 GO:0016032 GO:0016070 GO:0016740 GO:0016779 GO:0016787 GO:0016817 GO:0017111 GO:0019012 GO:0019028 GO:0019031 GO:0019058 GO:0019062 GO:0019079 GO:0030683 GO:0032259 GO:0033644 GO:0036265 GO:0039502 GO:0039503 GO:0039520 GO:0039564 GO:0039574 GO:0039654 GO:0039663 GO:0039694 GO:0042025 GO:0044165 GO:0044167 GO:0046718 GO:0046872 GO:0046983 GO:0055036 GO:0070008 GO:0075509 GO:0075512 GO:0080009
3	0.07	0.495	2.96	0.07	0.80	4tplB	GO:0000166 GO:0001172 GO:0003723 GO:0003724 GO:0003725 GO:0003968 GO:0004252 GO:0004386 GO:0004482 GO:0004483 GO:0005198 GO:0005524 GO:0006370 GO:0006508 GO:0008026 GO:0008168 GO:0008233 GO:0008236 GO:0016020 GO:0016021 GO:0016032 GO:0016070 GO:0016740 GO:0016779 GO:0016787 GO:0016817 GO:0017111 GO:0019012 GO:0019028 GO:0019031 GO:0019058 GO:0019062 GO:0019079 GO:0032259 GO:0033644 GO:0036265 GO:0039520 GO:0039654 GO:0039663 GO:0039694 GO:0046718 GO:0046983 GO:0055036 GO:0070008 GO:0080009
4	0.06	0.343	4.11	0.06	0.73	5iy3A	GO:0000166 GO:0001172 GO:0003723 GO:0003724 GO:0003725 GO:0003968 GO:0004252 GO:0004386 GO:0004482 GO:0004483 GO:0005198 GO:0005524 GO:0006370 GO:0006508 GO:0008026 GO:0008168 GO:0008233 GO:0008236 GO:0016020 GO:0016021 GO:0016032 GO:0016070 GO:0016740 GO:0016779 GO:0016787 GO:0016817 GO:0017111 GO:0019012 GO:0019028 GO:0019031 GO:0019058 GO:0019062 GO:0019079 GO:0032259 GO:0033644 GO:0036265 GO:0039520 GO:0039654 GO:0039663 GO:0039694 GO:0046718 GO:0046983 GO:0055036 GO:0070008 GO:0080009
5	0.06	0.349	4.44	0.04	0.80	1wqlA	GO:0005506 GO:0006725 GO:0016491 GO:0016705 GO:0016708 GO:0019439 GO:0046872 GO:0051213 GO:0051536 GO:0051537 GO:0055114
6	0.06	0.402	4.48	0.02	0.91	2jopA	GO:0004872 GO:0004888 GO:0005044 GO:0005886 GO:0005887 GO:0006898 GO:0008037 GO:0008283 GO:0009897 GO:0016020 GO:0016021 GO:0031295 GO:0097190
7	0.06	0.366	4.13	0.07	0.72	3n0qA	GO:0005506 GO:0006725 GO:0016491 GO:0016705 GO:0016708 GO:0019439 GO:0046872 GO:0051536 GO:0051537 GO:0055114
8	0.06	0.337	4.37	0.04	0.80	5aeuA	GO:0005506 GO:0006725 GO:0016491 GO:0016705 GO:0016708 GO:0018687 GO:0019439 GO:0046872 GO:0051213 GO:0051536 GO:0051537 GO:0055114
9	0.06	0.489	3.43	0.02	0.80	2gbwA	GO:0005506 GO:0006725 GO:0016491 GO:0016705 GO:0016708 GO:0019439 GO:0046872 GO:0051213 GO:0051536 GO:0051537 GO:0055114
10	0.06	0.503	3.73	0.00	0.83	2ckfE	GO:0005506 GO:0006725 GO:0016491 GO:0016705 GO:0016708 GO:0019439 GO:0046872 GO:0051213 GO:0051536 GO:0051537 GO:0055114
11	0.06	0.338	3.20	0.02	0.59	4qurA	GO:0005506 GO:0006725 GO:0016491 GO:0016705 GO:0016708 GO:0019439 GO:0046872 GO:0051213 GO:0051536 GO:0051537 GO:0055114
12	0.06	0.363	3.93	0.02	0.73	3en1A	GO:0005506 GO:0006725 GO:0016491 GO:0016705 GO:0016708 GO:0018619 GO:0018624 GO:0019439 GO:0042184 GO:0042203 GO:0046872 GO:0051213 GO:0051536 GO:0051537 GO:0055114
13	0.06	0.355	4.27	0.09	0.72	1f37B	GO:0003954 GO:0009060 GO:0010181 GO:0046872 GO:0051287 GO:0051536 GO:0051537 GO:0051539 GO:0055114
14	0.06	0.402	3.76	0.07	0.75	2bmoA	GO:0005506 GO:0006725 GO:0016491 GO:0016705 GO:0016708 GO:0019439 GO:0046872 GO:0051536 GO:0051537 GO:0055114
15	0.06	0.378	3.76	0.03	0.73	3iqtA	GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0004871 GO:0005524 GO:0005622 GO:0005886 GO:0006351 GO:0006355 GO:0007165 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018106 GO:0023014
16	0.06	0.426	3.83	0.02	0.80	1uliC	GO:0005506 GO:0006725 GO:0016491 GO:0016705 GO:0016708 GO:0018687 GO:0019439 GO:0046872 GO:0051213 GO:0051536 GO:0051537 GO:0055114
17	0.06	0.373	4.06	0.02	0.67	3gkqA	GO:0016491 GO:0046872 GO:0051213 GO:0051536 GO:0051537 GO:0055114
18	0.06	0.323	4.09	0.02	0.62	2zylA	GO:0005506 GO:0006629 GO:0006694 GO:0006707 GO:0008198 GO:0008202 GO:0009405 GO:0016042 GO:0016491 GO:0036200 GO:0046872 GO:0047086 GO:0050292 GO:0051536 GO:0051537 GO:0055114 GO:0070207 GO:0070723

Consensus prediction of GO terms

Molecular Function	GO:0043169	GO:0032550	GO:0042623	GO:0008170	GO:0035639	GO:0008171	GO:0008238	GO:0003723	GO:0008174	GO:0032559	GO:0017171	GO:0004175	GO:0070035	GO:0005515	GO:0034062
GO-Score	0.39	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37
Biological Processes	GO:0006397	GO:0039703	GO:0010508	GO:0044033	GO:0019538	GO:0039519	GO:0016556	GO:0001510	GO:0009452	GO:0044800	GO:0030260	GO:0044650	GO:0097659
GO-Score	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37
Cellular Component	GO:0033643	GO:0036338	GO:0044218
GO-Score	0.37	0.37	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 Rv2283

[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]