I-TASSER results

Input Sequence in FASTA format

>protein (94 residues)
MNDQRDQAVPWATGLAVAGFVAAVIAVAVVVLSLGLIRVHPLLAVGLNIVAVSGLAPTLW
GWRRTPVLRWFVLGAAVGVAGAWLALLALTLGDG

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MNDQRDQAVPWATGLAVAGFVAAVIAVAVVVLSLGLIRVHPLLAVGLNIVAVSGLAPTLWGWRRTPVLRWFVLGAAVGVAGAWLALLALTLGDG
Prediction	CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHCCC
Conf.Score	9999999998655578999999999999999999999988999999999998576566665457858989999999999999999999998569
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MNDQRDQAVPWATGLAVAGFVAAVIAVAVVVLSLGLIRVHPLLAVGLNIVAVSGLAPTLWGWRRTPVLRWFVLGAAVGVAGAWLALLALTLGDG
Prediction	8656787422103323202322332221221113323433322223232212243113223435331120033223223332331102113258
	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

                   |                   |                   |                   |

Sec.Str
Seq

CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHCCC
MNDQRDQAVPWATGLAVAGFVAAVIAVAVVVLSLGLIRVHPLLAVGLNIVAVSGLAPTLWGWRRTPVLRWFVLGAAVGVAGAWLALLALTLGDG

5ezmA3

0.20

0.17

0.86

1.10

MUSTER

------SPRSWLIGMAIVAACGLLASPVVATLNNSFYRAYAVWVAVAFVVMLLGIAVARLLLRRG------VLPSVAVYAMGMYLGFTVAL-LG

5ezmA3

0.19

0.16

0.84

1.22

wMUSTER

-------PRSWLIGMAIVAACGLLASPVVATLNSFYRAYAVWVAVAFVVMLLG-IAVARLLLRRG------VLPSVAVYAMGMYLGFTVAL-LG

5ezmA3

0.19

0.16

0.84

1.33

wPPAS

------SPRSW-IGMAIVAACGLLASPVVATLNSFYRAYAVWVAVAFVVMLLG-IAVARLLLRRG------VLPSVAVYAMGMYLGFTVAL-LG

5ezmA3

0.19

0.16

0.85

1.14

dPPAS2

------SPRSWLIGMAIVAACGLLASPVVATLNSFYRAYAVWVAVAFVVMLLG-IAVARLLLRRG------VLPSVAVYAMGMYLGFTVALL-G

5ezmA3

0.20

0.17

0.85

1.27

PPAS

------SPRSW-IGMAIVAACGLLASPVVATLNNSFYRAYAVWVAVAFVVMLLGIAVARLLLRRG------VLPSVAVYAMGMYLGFTVAL-LG

4qndA

0.20

0.17

0.87

0.95

wPPAS

------------MALIERIGKALEPLMLVMGLISPLATMPQLYKLYVSSEHALGLSLTTWLLYSFIALLWTIYGIYHKNPTIWVGNCLGFLMYG

4v1fA

0.16

0.14

0.87

0.91

MUSTER

MELDP---------NALITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIA---PEAQGRLFTPFFITVGLVEAAYFINLAFMALFVFATPG

5ezmA3

0.17

0.16

0.94

0.81

dPPAS

------SPRSWLIGMAIVAACGLLASPVVATLNNSFYRAYAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGMYLGFTVALLGHETVGRP

5ezmA3

0.19

0.16

0.84

0.97

wdPPAS

------SPRSWLIGMAIVAACGLLASPVVATLNSFYRAYAVWVAVAFVVMLLG-IAVARLLLRRG------VLPSVAVYAMGMYLGFTVAL--G

5a43A

0.21

0.19

0.90

0.92

wMUSTER

FNSLFP-NLPPGT-LVVNLLAGLIIGTLAYFLRQPLDPFWKLITTG----LCGGLVFALLQAGN---YIWALTSVLVHVIGSLITALGFFIITI

(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=-1.20

Estimated TM-score = 0.57±0.15

Estimated RMSD = 6.3±3.8Å

Download Model 2

C-score=-1.16

Download Model 3

C-score=-2.42

Download Model 4

C-score=-3.93

Download Model 5

C-score=-4.68

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	5ezmA	0.776	2.03	0.149	0.925
2	2ficB	0.770	2.02	0.053	0.957
3	4avmA2	0.753	2.28	0.043	0.957
4	3sogA	0.736	2.39	0.032	0.957
5	4uosA	0.729	2.60	0.043	1.000
6	5c1fA	0.722	2.57	0.074	0.957
7	4nqiA	0.720	2.41	0.075	0.947
8	2uuiA	0.717	2.24	0.054	0.894
9	2q13A1	0.713	2.71	0.064	0.957
10	3j65o	0.708	2.86	0.076	0.979

(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	0.15	13	5da5C	GOA	Rep, Mult	18,19,22,47
2	0.09	8	3d4sA	CLR	Rep, Mult	23,44,48,51,52,56
3	0.06	5	3mgnE	DTR	Rep, Mult	60,61,64
4	0.04	4	2fkwD	BCL	Rep, Mult	46,49
5	0.03	3	1ow7B	III	Rep, Mult	13,16,17,20,23,48,51,56,59,60
6	0.03	2	1brrC	ARC	Rep, Mult	22,43,47
7	0.02	2	1ow8C	III	Rep, Mult	9,12,13,16,20,51,55,59,62,63
8	0.02	2	2h88D	UNL	Rep, Mult	50,53,54,57,81,82,85
9	0.02	2	2q7rA	3CS	Rep, Mult	20,21,23,24,25,27
10	0.01	1	3nc3A	MG	Rep, Mult	66,69
11	0.01	1	3b29A	LSM	Rep, Mult	7,69,73
12	0.01	1	3nmiE	PXX	Rep, Mult	23,41,44,48
13	0.01	1	1ow6A	III	Rep, Mult	77,80,81,84,87
14	0.01	1	3klzB	FMT	Rep, Mult	58,68
15	0.01	1	2h2pA	SEK	Rep, Mult	88,90
16	0.01	1	2fkwD	BCL	Rep, Mult	74,77
17	0.01	1	2x2vH	DPV	Rep, Mult	39,47
18	0.01	1	4pxzA	CLR	Rep, Mult	2,11,14,15,18,76,83,87

	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	0.200	1joyA	0.478	2.22	0.033	0.617	2.7.13.3	50
2	0.072	1a91A	0.533	1.93	0.045	0.660	3.6.3.14	NA
3	0.066	1wu0A	0.507	2.15	0.063	0.649	3.6.3.14	NA
4	0.060	2e9fB	0.687	2.90	0.098	0.979	4.3.2.1	NA
5	0.060	2h8aA	0.683	2.67	0.101	0.936	2.5.1.18	13,15,23,57,59,89
6	0.060	2pfmA	0.696	3.13	0.043	0.989	4.3.2.2	NA
7	0.060	1fziA	0.645	3.43	0.054	0.957	1.14.13.25	NA
8	0.060	3b8cA	0.657	2.70	0.067	0.904	3.6.3.6	3
9	0.060	2o6yA	0.637	3.00	0.126	0.925	4.3.1.-	NA
10	0.060	1mo7A	0.302	4.77	0.100	0.606	3.6.3.9	22
11	0.060	1c3cA	0.657	2.81	0.103	0.925	4.3.2.2	NA
12	0.060	1yfmA	0.636	3.16	0.110	0.957	4.2.1.2	NA
13	0.060	2nyfA	0.650	3.27	0.086	0.989	4.3.1.5	87
14	0.060	1pn0C	0.651	2.97	0.077	0.968	1.14.13.7	NA
15	0.060	2ix6E	0.650	3.10	0.043	0.968	1.3.3.6	NA
16	0.060	2pflA	0.632	3.73	0.055	0.947	2.3.1.54	NA
17	0.060	2ix6A	0.650	3.10	0.043	0.968	1.3.3.6	NA
18	0.060	1eulA	0.587	3.40	0.044	0.894	3.6.3.8	NA
19	0.060	1jswB	0.635	3.20	0.066	0.957	4.3.1.1	33
20	0.060	3ixzA	0.649	2.61	0.055	0.904	3.6.3.10	NA
21	0.060	3gm1B	0.638	3.44	0.065	0.968	2.7.10.2	75,80
22	0.060	1jtnA	0.344	4.19	0.067	0.553	3.2.1.17	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	0.28	0.782	2.13	0.09	0.96	4atmA	GO:0005086 GO:0005543 GO:0005737 GO:0005802 GO:0005856 GO:0006897 GO:0007268 GO:0008021 GO:0015629 GO:0016020 GO:0030054 GO:0030672 GO:0031256 GO:0031410 GO:0043547 GO:0045202
1	0.23	0.710	2.37	0.04	0.94	3s84B	GO:0001523 GO:0002227 GO:0005319 GO:0005507 GO:0005576 GO:0005615 GO:0005769 GO:0005788 GO:0005829 GO:0006695 GO:0006810 GO:0006869 GO:0006982 GO:0007159 GO:0008203 GO:0008289 GO:0009986 GO:0010873 GO:0010898 GO:0015485 GO:0016209 GO:0017127 GO:0019430 GO:0030300 GO:0031102 GO:0031210 GO:0032374 GO:0033344 GO:0033700 GO:0034361 GO:0034364 GO:0034371 GO:0034372 GO:0034375 GO:0034378 GO:0034380 GO:0034445 GO:0035634 GO:0042157 GO:0042158 GO:0042627 GO:0042632 GO:0042744 GO:0042803 GO:0043691 GO:0044240 GO:0044267 GO:0045723 GO:0046470 GO:0051006 GO:0055088 GO:0060228 GO:0065005 GO:0070062 GO:0070328 GO:0072562
2	0.18	0.731	2.40	0.07	0.96	1uruA	GO:0005543 GO:0005737 GO:0005829 GO:0005886 GO:0006887 GO:0006897 GO:0006937 GO:0007269 GO:0008104 GO:0032154 GO:0042052 GO:0045202 GO:0045313 GO:0048488 GO:0098793
3	0.16	0.717	2.63	0.12	0.95	5f15A	GO:0016020 GO:0016021 GO:0016740
4	0.14	0.585	3.28	0.04	0.94	3g9gA	GO:0000144 GO:0000147 GO:0001400 GO:0004857 GO:0005934 GO:0005935 GO:0006897 GO:0007049 GO:0032185 GO:0042802 GO:0043086 GO:0061645
5	0.07	0.770	2.02	0.05	0.96	2ficB	GO:0005634 GO:0005737 GO:0006897 GO:0006997 GO:0007275 GO:0008283 GO:0015629 GO:0016020 GO:0016032 GO:0030018 GO:0030100 GO:0030154 GO:0030315 GO:0030424 GO:0031674 GO:0033268 GO:0042692 GO:0042802 GO:0043065 GO:0043194 GO:0045664 GO:0048156 GO:0048711 GO:0051015 GO:0060987 GO:0060988 GO:0070063 GO:0071156
6	0.07	0.440	4.31	0.04	0.79	4wsrD	GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0019064 GO:0019065 GO:0020002 GO:0033644 GO:0039654 GO:0039663 GO:0046718 GO:0046789 GO:0055036 GO:0075509 GO:0075512
7	0.07	0.456	2.99	0.05	0.65	3j1oH	GO:0000122 GO:0001097 GO:0001104 GO:0001138 GO:0005634 GO:0006351 GO:0006355 GO:0006357 GO:0016592 GO:0045944 GO:0051123 GO:0070847
8	0.07	0.417	2.83	0.04	0.59	3vlnA	GO:0004364 GO:0005604 GO:0005737 GO:0005829 GO:0006749 GO:0008152 GO:0010880 GO:0010881 GO:0014810 GO:0016491 GO:0016740 GO:0019852 GO:0019853 GO:0030424 GO:0031965 GO:0032259 GO:0042178 GO:0043209 GO:0044297 GO:0045174 GO:0050610 GO:0055114 GO:0060315 GO:0060316 GO:0070062 GO:0071243 GO:0098869 GO:1901687
9	0.06	0.686	2.53	0.10	0.94	4avmA	GO:0001891 GO:0002102 GO:0005543 GO:0005737 GO:0005886 GO:0005938 GO:0006911 GO:0016020 GO:0030054 GO:0042995 GO:0060326 GO:0071800 GO:0097320
10	0.06	0.427	4.28	0.05	0.73	1r5aA	GO:0016740 GO:0046872
11	0.06	0.348	3.19	0.08	0.52	3dt5A	GO:0005886 GO:0016020 GO:0016021
12	0.06	0.343	4.10	0.10	0.59	3c8uA	GO:0008865 GO:0016301 GO:0016310 GO:0016740 GO:0046835
13	0.06	0.360	3.86	0.07	0.55	3mydA	GO:0005886 GO:0006810 GO:0009306 GO:0015031 GO:0016020 GO:0016021 GO:0044780 GO:0044781
14	0.06	0.368	4.79	0.05	0.79	1e3aB	GO:0008953 GO:0016787 GO:0016811 GO:0017000 GO:0042597 GO:0046677 GO:0046872
15	0.06	0.329	4.11	0.01	0.56	3w0kA	GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
16	0.06	0.398	3.64	0.03	0.62	4v7oA5	GO:0000502 GO:0005634 GO:0005737 GO:0005839 GO:0006281 GO:0006974 GO:0010499 GO:0010952 GO:0016504 GO:0034515 GO:0043248 GO:0043486 GO:0061136 GO:0070577 GO:0070628 GO:1990236 GO:1990237
17	0.06	0.371	3.86	0.05	0.57	4mpoB	GO:0016787
18	0.06	0.368	3.23	0.04	0.54	2eanA	GO:0005737 GO:0005794 GO:0005886 GO:0009966 GO:0016020 GO:0042802 GO:0043005 GO:0043025 GO:0045211 GO:0070062 GO:0097481

Consensus prediction of GO terms

Molecular Function	GO:0005085	GO:0070405	GO:0046983	GO:0032934	GO:0042802	GO:0015248	GO:0043178	GO:0008047	GO:0046914	GO:0005543
GO-Score	0.55	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.41
Biological Processes	GO:0043087	GO:0010896	GO:0031175	GO:0045087	GO:0016126	GO:0006801	GO:0034645	GO:0014070	GO:1904729	GO:0032374	GO:0015914	GO:0034377	GO:0034443	GO:0042743	GO:0045940	GO:0071451	GO:0030299	GO:1902653	GO:0019538	GO:0097164	GO:0031099	GO:0042304	GO:0090208	GO:0061365	GO:0016101	GO:0002385	GO:0031328	GO:0051004	GO:0055092	GO:0033194	GO:0010872	GO:0034370	GO:0044243	GO:0034444	GO:0016337	GO:0055090	GO:0098869	GO:0046889	GO:0045923	GO:0008203	GO:0031331	GO:0050996	GO:0001505	GO:0072583	GO:0099643	GO:0006836	GO:0044091	GO:0042052	GO:0036465	GO:0006936	GO:0090257	GO:0099531
GO-Score	0.55	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.45	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37
Cellular Component	GO:0098793	GO:0044459	GO:0099501	GO:0098791	GO:0043232	GO:0070382	GO:0031252	GO:0070013	GO:1903561	GO:0005768	GO:0034385	GO:0044432	GO:0005829	GO:0032155	GO:0097610
GO-Score	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.45	0.45	0.45	0.45	0.45	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 Rv0882

[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]