I-TASSER results

Input Sequence in FASTA format

>protein (136 residues)
MRLHDASAAAPESRMHIARHGEAVNRRQMFIGITGLLLAVIGLMALWFPVYLDQYDAYGI
KVTCGSGWRSNLTQALYADGNDNTQALVTRCDTALLVRRAWAIPSVALGWLLVTGFLVMW
VHNDQHQGQSYPGYRA

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MRLHDASAAAPESRMHIARHGEAVNRRQMFIGITGLLLAVIGLMALWFPVYLDQYDAYGIKVTCGSGWRSNLTQALYADGNDNTQALVTRCDTALLVRRAWAIPSVALGWLLVTGFLVMWVHNDQHQGQSYPGYRA
Prediction	CCCCCCCCCCCCCCCEHCCCCCCCEHHHHHHHHHHHHHHHHHHHHHHHEEEHCCCCCCCEEEHCCCCCCCCHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCC
Conf.Score	9865555667766645444578644467899999999999999998843454678778678876874445588999859999855899999999999888999999999999999999975367776777765579
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MRLHDASAAAPESRMHIARHGEAVNRRQMFIGITGLLLAVIGLMALWFPVYLDQYDAYGIKVTCGSGWRSNLTQALYADGNDNTQALVTRCDTALLVRRAWAIPSVALGWLLVTGFLVMWVHNDQHQGQSYPGYRA
Prediction	7534546443464413035434323332211111123222313331310020343463334041231234414404435687424311430542234333111202312333221111121354455566455668
	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

CCCCCCCCCCCCCCCEHCCCCCCCEHHHHHHHHHHHHHHHHHHHHHHHEEEHCCCCCCCEEEHCCCCCCCCHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCC
MRLHDASAAAPESRMHIARHGEAVNRRQMFIGITGLLLAVIGLMALWFPVYLDQYDAYGIKVTCGSGWRSNLTQALYADGNDNTQALVTRCDTALLVRRAWAIPSVALGWLLVTGFLVMWVHNDQHQGQSYPGYRA

5colA

0.11

0.96

0.69

MUSTER

VEVLTGGRATAGPPLAIGPLG--VNVMQVVKEINEKTKDYEG---MQVPVKVIDTETRKFEIEVGIPPTTALIKKELGIHEVVGNLTLEQVIKIAKMKKDASYTLKNAVKEVLGTCGSMGVTVEGKDPKEVAGVYD

4tt0A

0.14

0.12

0.85

0.55

dPPAS

------LGSAKQQRAEATERVTAGLREVLAARERRAQLEAEGLANLKTLL---------------KVVAVPATVAKTLDQARSAEEIADQVEILVDQTEKARELDVQAVAWLEHAQRTFETHPLSAASGDGPGLLT

3jw8A1

0.14

0.10

0.74

0.68

wdPPAS

QYLF-KPTGTPKALIFVS-HGAGE-HSGRYEELARL---GLD-------LLVFAHDHVGH----GQSEGE--------RVVSDFHVFVRDVLQHVDSQKD-GLPVFLLG----GGAIAILTAAERP--GHFAG---

5tj5D

0.20

0.17

0.85

0.73

wMUSTER

MVL---SCAA--SGIGIAFKPELIMKSLIPVVMSGILAIYGLVVAVLIAGNLSPTEDYGFMLCVGACLSSGYAIGMVGDV---GVRKYMHQPRLFVGIVLILIFSEVLGLYGMIVALILNTRGS------------

3jw8A1

0.16

0.12

0.75

wPPAS

QYLF-KPTGTPKALIFVS-HGAGE-HSGRYEELARL---GLD-----LLVFA--HDHVGHGQSEGERVVSD------------FHVFVRDVLQHVDSQKDYGLPVFLLG----GGAIAILTAAERP--GHFAG---

5tj5D

0.13

0.11

0.85

0.70

dPPAS2

AKSGIGIAGIG------TFKPELIMKSLIPVVMSGILAIYGLVVAVLIAGNLSPTEDYTLFLCVGACLSSGYAIGMVGDV---GVRKYMHQPRLFVGIVLILIFSEVLGLYGMIVALILNTRGS------------

4xu4A

0.19

0.18

0.96

0.67

PPAS

MRLR-----ISEDHSHVVTHTDAVSSPFWFPILVGAATASLAELRLHLPAPRDGVTARQALGGVAAVVGTYVTTALVHAFPVCAAAAITWCVLGDGPGAACGVVIAVIGPAVEIALVQLGVFAYHPDSDGLFGVAP

2auwB

0.16

0.15

0.96

0.72

Env-PPAS

PKLTAVEALAP-YRLRTTSTGEVVDVGDILRKIPDLAPILD--PEAFARVHI---AEWEGSVEWFDTFGRDYAWAKEQAGEVSRNNLLTTAAEALISRRVSYYRTAHKIIPRTIWLACLGWEATRPETKTLPRTLP

3j9tY

0.13

0.12

0.93

0.67

MUSTER

IIFTSLGAASGVGICATCLRPDLLFKNIVPVIMAGIIAIYGLVVSVLVCYSLGQKQALGFIQSVGSGLAAGFAIGIVGDA---GVRGSSQQPRLFVGMILILIFAEVLGLYGLIVALLLNSRATQDVVC-------

5ezmA3

0.13

0.10

0.72

0.55

dPPAS

-----------------------SPRSWGKQLIGMAIVAACGLLASPV---VATLNANHIPNSFYRAYAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGMYLGFTVALLGHETVGRPAS------------

(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=-3.05

Estimated TM-score = 0.37±0.13

Estimated RMSD = 11.5±4.5Å

Download Model 2

C-score=-4.53

Download Model 3

C-score=-4.98

Download Model 4

C-score=-4.97

Download Model 5

C-score=-4.97

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	3j9tY	0.658	3.45	0.087	0.919
2	5tj5D	0.649	3.39	0.115	0.882
3	4u5aA	0.643	3.02	0.034	0.853
4	1xmeA	0.637	3.94	0.070	0.949
5	2cydA	0.628	3.17	0.084	0.853
6	2ojeD	0.617	3.32	0.060	0.853
7	1ocrN2	0.604	3.90	0.070	0.897
8	5tj5B	0.603	3.39	0.105	0.824
9	3mk7A1	0.601	3.70	0.042	0.868
10	1fftA1	0.601	4.02	0.040	0.926

(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	0.09	4	1ijdD	BCL	Rep, Mult	109,112
2	0.07	4	4dq1A	UMP	Rep, Mult	98,99
3	0.04	2	2wieB	CVM	Rep, Mult	117,118,121
4	0.04	2	2xquA	CVM	Rep, Mult	99,103
5	0.04	2	1t5tA	CA	Rep, Mult	40,41,44,110,113
6	0.04	2	3orcA	NUC	Rep, Mult	70,71
7	0.04	2	2bl2A	NA	Rep, Mult	33,34,35,36,37,74,106
8	0.02	1	2r5bA	III	Rep, Mult	118,121,122,125
9	0.02	1	3ar7A	PTY	Rep, Mult	113,117,120
10	0.02	1	2q7mC	2CS	Rep, Mult	28,29,99,106,107,110
11	0.02	1	5kb2A	ZN	Rep, Mult	122,125,126
12	0.02	1	2agvA	PTY	Rep, Mult	7,35,39,42,43
13	0.02	1	1kf6O	CE1	Rep, Mult	46,51
14	0.02	1	3s8gA	OLC	Rep, Mult	34,38,71,72,75
15	0.02	1	2q68A	CA	Rep, Mult	65,71
16	0.02	1	2vt4D	SOG	Rep, Mult	56,99,100

	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	1y2mB	0.575	4.37	0.045	0.926	4.3.1.24	NA
2	0.060	1occA	0.549	4.25	0.100	0.875	1.9.3.1	NA
3	0.060	1fgjA	0.534	3.46	0.045	0.743	1.7.3.4	NA
4	0.060	2occN	0.534	3.86	0.071	0.816	1.9.3.1	NA
5	0.060	3bnjA	0.533	4.30	0.058	0.831	1.7.2.2	82
6	0.060	1m56A	0.551	3.95	0.054	0.853	1.9.3.1	NA
7	0.060	3fedA	0.543	3.61	0.060	0.816	3.4.17.21	NA
8	0.060	1k7wD	0.444	4.70	0.085	0.750	4.3.2.1	NA
9	0.060	3dwwA	0.551	3.17	0.087	0.765	5.3.99.3	42,69,106
10	0.060	2bl2A	0.624	3.32	0.100	0.868	3.6.3.14	37,42,63,75
11	0.060	2o6yA	0.559	4.09	0.061	0.860	4.3.1.-	NA
12	0.060	1dcnB	0.440	4.72	0.085	0.750	4.3.2.1	NA
13	0.060	2ix6E	0.528	4.71	0.057	0.890	1.3.3.6	104
14	0.060	1i0aA	0.445	4.73	0.093	0.750	4.3.2.1	NA
15	0.060	3ixzA	0.531	4.63	0.060	0.904	3.6.3.10	NA
16	0.060	2pnoL	0.592	3.29	0.118	0.816	4.4.1.20	7,75,111
17	0.060	2qb0B	0.308	4.48	0.068	0.522	3.2.1.17	53
18	0.060	2ohyB	0.522	4.18	0.039	0.794	5.4.3.6	NA
19	0.060	3d9dA	0.543	3.87	0.059	0.824	1.7.3.1	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	0.26	0.549	4.25	0.10	0.88	1occA	GO:0004129 GO:0005506 GO:0005739 GO:0005743 GO:0006119 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0045277 GO:0046872 GO:0055114 GO:0070469 GO:1902600
1	0.25	0.551	3.95	0.05	0.85	1m56A	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0046872 GO:0055114 GO:0070469 GO:1902600
2	0.18	0.616	3.58	0.10	0.90	3j9tR	GO:0000220 GO:0005773 GO:0005774 GO:0006623 GO:0006810 GO:0006811 GO:0006878 GO:0006879 GO:0006897 GO:0007033 GO:0007035 GO:0015078 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0033177 GO:0033179 GO:0046961
3	0.12	0.359	3.36	0.09	0.50	4bemA	GO:0005886 GO:0006810 GO:0006811 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0033177 GO:0045263
4	0.10	0.377	3.16	0.07	0.51	2wieA	GO:0006810 GO:0006811 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0033177 GO:0045263
5	0.07	0.557	4.52	0.06	0.91	3o0rB	GO:0004129 GO:0005506 GO:0005886 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0016491 GO:0016966 GO:0019333 GO:0020037 GO:0046872 GO:0055114 GO:0070469 GO:1902600
6	0.07	0.639	3.91	0.07	0.95	3eh3A	GO:0004129 GO:0005506 GO:0005886 GO:0006119 GO:0006811 GO:0009055 GO:0009060 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0046872 GO:0055114 GO:0070469 GO:1902600
7	0.07	0.624	3.44	0.08	0.87	3aouA	GO:0005886 GO:0006810 GO:0006811 GO:0006814 GO:0015078 GO:0015991 GO:0016020 GO:0016021 GO:0033177 GO:0033179
8	0.07	0.564	3.94	0.09	0.86	5djqA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0005887 GO:0006119 GO:0009055 GO:0009060 GO:0015078 GO:0015990 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0016705 GO:0019411 GO:0019646 GO:0019825 GO:0020037 GO:0045154 GO:0045278 GO:0046872 GO:0055114 GO:0070069 GO:0070469 GO:0070470 GO:1902600
9	0.07	0.581	4.23	0.13	0.91	1fftA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0005887 GO:0006811 GO:0009055 GO:0009060 GO:0009319 GO:0009486 GO:0015078 GO:0015453 GO:0015990 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0016682 GO:0019646 GO:0020037 GO:0046872 GO:0048039 GO:0055114 GO:0070469
10	0.07	0.538	3.88	0.06	0.82	1qleA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0046872 GO:0055114 GO:0070469 GO:1902600
11	0.07	0.587	3.74	0.14	0.88	4bemJ	GO:0005886 GO:0006810 GO:0006811 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0033177 GO:0045263
12	0.07	0.383	3.26	0.06	0.53	3zk1A	GO:0005886 GO:0006754 GO:0006810 GO:0006811 GO:0008289 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0033177 GO:0045263
13	0.07	0.539	4.00	0.04	0.84	2yevA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015002 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0022904 GO:0046872 GO:0055114 GO:0070469 GO:1902600
14	0.06	0.310	5.12	0.03	0.57	4n1yB	GO:0003677 GO:0003700 GO:0003707 GO:0005496 GO:0005634 GO:0006351 GO:0006355 GO:0008270 GO:0043401 GO:0043565 GO:0046872
15	0.06	0.380	3.34	0.05	0.53	2wgmA	GO:0005886 GO:0006754 GO:0006810 GO:0006811 GO:0006814 GO:0008289 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0033177 GO:0045263
16	0.06	0.302	5.17	0.07	0.57	2ldxA	GO:0003824 GO:0004459 GO:0005634 GO:0005737 GO:0005929 GO:0005975 GO:0006090 GO:0006754 GO:0016491 GO:0016616 GO:0019244 GO:0019516 GO:0019752 GO:0030317 GO:0031514 GO:0055114 GO:0070062
17	0.06	0.380	4.77	0.07	0.67	5aca2	GO:0000166 GO:0001172 GO:0003723 GO:0003724 GO:0003968 GO:0004197 GO:0004386 GO:0005198 GO:0005216 GO:0005524 GO:0006351 GO:0006508 GO:0006810 GO:0006811 GO:0008233 GO:0008234 GO:0016020 GO:0016032 GO:0016740 GO:0016779 GO:0016787 GO:0019012 GO:0019028 GO:0019030 GO:0019062 GO:0019082 GO:0030430 GO:0033644 GO:0034220 GO:0039694 GO:0039707 GO:0044161 GO:0044162 GO:0044385 GO:0046718 GO:0051259
18	0.06	0.386	3.10	0.04	0.51	5garO	GO:0015078 GO:0015991 GO:0016020 GO:0016021 GO:0033177 GO:0033179

Consensus prediction of GO terms

Molecular Function	GO:0020037	GO:0004129	GO:0005506	GO:0044769	GO:0036442
GO-Score	0.44	0.44	0.44	0.36	0.36
Biological Processes	GO:0009060	GO:0006119	GO:0015985	GO:0006754	GO:0046916	GO:0007034	GO:0072666	GO:0055070	GO:0055072	GO:0016192	GO:0006996	GO:0051452	GO:0006605	GO:0015991
GO-Score	0.44	0.44	0.42	0.42	0.36	0.36	0.36	0.36	0.36	0.36	0.36	0.36	0.36	0.35
Cellular Component	GO:0016021	GO:0019866	GO:0070069	GO:0098803	GO:0031966	GO:0045259	GO:0016471	GO:0033177	GO:0005886
GO-Score	0.64	0.51	0.51	0.51	0.51	0.42	0.36	0.35	0.34

(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 Rv0420c

[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]