I-TASSER results

Input Sequence in FASTA format

>protein (126 residues)
MSNRIVLEPSADHPITIEPTNRRVQVRVNGEVVADTAAALCLQEASYPAVQYIPLADVVQ
DRLIRTETSTYCPFKGEASYYSVTTDAGDIVDDVMWTYENPYPAVAAIAGHVACYPDKAE
ISIFPG

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MSNRIVLEPSADHPITIEPTNRRVQVRVNGEVVADTAAALCLQEASYPAVQYIPLADVVQDRLIRTETSTYCPFKGEASYYSVTTDAGDIVDDVMWTYENPYPAVAAIAGHVACYPDKAEISIFPG
Prediction	CCCCCCCCCCCCCCCEEEHCCCEEEEEHCCEEEEEHCCCEEEEHCCCCCCEHCCHHHHCHHHCEHCCCCEHCCCCCEEEEEEEEHCCCEEHCCEEEHCCCCCHHHHHHCCCEEHCCCCEEEEEHCC
Conf.Score	998899999999997798669979999999999995996999967999857789888555555446985658888678999999799668756799779999889987696897588779999679
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MSNRIVLEPSADHPITIEPTNRRVQVRVNGEVVADTAAALCLQEASYPAVQYIPLADVVQDRLIRTETSTYCPFKGEASYYSVTTDAGDIVDDVMWTYENPYPAVAAIAGHVACYPDKAEISIFPG
Prediction	875544667536220403437430302044200020640130202634332001363044530463744331423140221204166463053004215423620450341000264304021368
	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

CCCCCCCCCCCCCCCEEEHCCCEEEEEHCCEEEEEHCCCEEEEHCCCCCCEHCCHHHHCHHHCEHCCCCEHCCCCCEEEEEEEEHCCCEEHCCEEEHCCCCCHHHHHHCCCEEHCCCCEEEEEHCC
MSNRIVLEPSADHPITIEPTNRRVQVRVNGEVVADTAAALCLQEASYPAVQYIPLADVVQDRLIRTETSTYCPFKGEASYYSVTTDAGDIVDDVMWTYENPYPAVAAIAGHVACYPDKAEISIFPG

3djmB

0.33

0.29

0.88

3.93

MUSTER

----------QNNHIRLRKAEGKWVIRTDSAVLGETLNAIELTEGSRDPVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGAS-GTLKDAAWSYESPKEGLEAIAGYLAFAPDCTKVGQY--

3djmB

0.33

0.29

0.88

13.27

dPPAS

----------QNNHIRLRKAEGKWVIRTDSAVLGETLNAIELTEGSRDPVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGAS-GTLKDAAWSYESPKEGLEAIAGYLAFAPDCTKVGQY--

3djmB

0.33

0.29

0.88

9.12

wdPPAS

----------QNNHIRLRKAEGKWVIRTDSAVLGETLNAIELTEGSRDPVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGA-SGTLKDAAWSYESPKEGLEAIAGYLAFAPDCTKVGQY--

3djmB

0.34

0.29

0.87

4.58

wMUSTER

-----------NNHIRLRKAEGKWVIRTDSAVLGETLNAIELTEGSRDPVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGA-SGTLKDAAWSYESPKEGLEAIAGYLAFAPDCTKVGQY--

3djmB

0.33

0.29

0.88

5.36

wPPAS

----------QNNHIRLRKAEGKWVIRTDSAVLGETLNAIELTEGSRDPVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGA-SGTLKDAAWSYESPKEGLEAIAGYLAFAPDCTKVGQY--

3djmB

0.33

0.29

0.88

17.92

dPPAS2

----------QNNHIRLRKAEGKWVIRTDSAVLGETLNAIELTEGSRDPVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGAS-GTLKDAAWSYESPKEGLEAIAGYLAFAPDCTKVGQY--

3djmB

0.33

0.29

0.88

4.91

PPAS

----------QNNHIRLRKAEGKWVIRTDSAVLGETLNAIELTEGSRDPVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGA-SGTLKDAAWSYESPKEGLEAIAGYLAFAPDCTKVGQY--

3djmB

0.33

0.29

0.88

6.17

Env-PPAS

----------QNNHIRLRKAEGKWVIRTDSAVLGETLNAIELTEGSRDPVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGA-SGTLKDAAWSYESPKEGLEAIAGYLAFAPDCTKVGQY--

4lo0C

0.10

0.98

0.78

MUSTER

-VERTFLPNGFSGSLYLNPVSKSLTFSNESNVEYMAENRCFKISNVAEPNKYLSYDNFGFISLDSLSNRCY-PIKIAVNTYIMLSLNKVNELDYAWDIYDTNENILSLLLLPNFDIYNQMFKLEKI

5i0hA1

0.16

0.07

0.44

1.85

dPPAS

---------------NFFTEGTRVWLRENGSTVNSCAEGIVVFRTDYGQVFTYKQSTITHQKVTAMHPTN--------------------------------------------------------

(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=1.25

Estimated TM-score = 0.89±0.07

Estimated RMSD = 2.1±1.6Å

Download Model 2

C-score=-0.66

Download Model 3

C-score=-2.40

Download Model 4

C-score=0.98

Download Model 5

C-score=-3.32

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	3djmB	0.844	1.01	0.333	0.881
2	4ci1B2	0.559	4.10	0.065	0.849
3	5jajA	0.529	3.43	0.053	0.778
4	3tmiA	0.526	3.34	0.053	0.762
5	4a2vA	0.520	3.07	0.054	0.722
6	3eqtB	0.514	3.20	0.063	0.714
7	3e0mC2	0.513	3.49	0.037	0.722
8	5fa9A2	0.510	3.49	0.037	0.714
9	1l1dB	0.507	3.38	0.019	0.706
10	3cxkA	0.506	3.61	0.046	0.722

(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	0.12	6	4a2xB	NUC	Rep, Mult	49,50,95,96,113,114,115,116
2	0.06	3	3a9gA	CA	Rep, Mult	44,52
3	0.04	2	1eoaB	CYN	Rep, Mult	52,98,108,111
4	0.04	2	3fw4C	FE	Rep, Mult	75,111
5	0.04	2	1yd4A	MN	Rep, Mult	27,120,122
6	0.04	2	5f9hG	GTP	Rep, Mult	50,68,72,78,80,96,115
7	0.02	1	2fu50	III	Rep, Mult	55,56,58,59,65,66,67,79,82,84,90,91,92,93
8	0.02	1	3bs6A	CA	Rep, Mult	98,99
9	0.02	1	4a2xC	RQA	Rep, Mult	71,77,99
10	0.02	1	3rbhD	C8E	Rep, Mult	32,58
11	0.02	1	1stgA	CO	Rep, Mult	27,35,36
12	0.02	1	1uxaB	SIA	Rep, Mult	80,94,117
13	0.02	1	3uomA	CA	Rep, Mult	44,70
14	0.02	1	3mxgD	XLS	Rep, Mult	86,96

	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	1yggA	0.346	5.09	0.018	0.659	4.1.1.49	NA
2	0.060	1qwyA	0.456	4.05	0.060	0.730	3.4.24.75	NA
3	0.060	3c9xA	0.389	5.06	0.000	0.762	3.4.23.18	NA
4	0.060	2rqbA	0.492	3.47	0.052	0.698	3.6.4.13	32,97
5	0.060	2psgA	0.466	4.93	0.060	0.833	3.4.23.1	NA
6	0.060	1jawA	0.440	4.70	0.034	0.770	3.4.11.9	99
7	0.060	1ibqA	0.441	4.63	0.105	0.746	3.4.23.18	57
8	0.060	1uh7A	0.444	4.66	0.055	0.754	3.4.23.21,3.4.23.6	NA
9	0.060	3eqtB	0.514	3.20	0.063	0.714	3.6.4.13	32,82,112
10	0.060	2rhsC	0.477	4.62	0.056	0.833	6.1.1.20	NA
11	0.060	2du7A	0.482	4.43	0.008	0.818	6.1.1.27	97
12	0.060	2du3A	0.487	4.33	0.067	0.802	6.1.1.27	62
13	0.060	1l1dB	0.507	3.38	0.019	0.706	1.8.4.11,1.8.4.12	NA
14	0.060	1qdlA	0.438	4.85	0.069	0.778	4.1.3.27	NA
15	0.060	2fahA	0.449	4.69	0.025	0.802	4.1.1.32	NA
16	0.060	2aprA	0.445	4.65	0.055	0.754	3.4.23.21	NA
17	0.060	3psgA	0.464	4.86	0.060	0.818	3.4.23.1	NA
18	0.060	1eiyA	0.461	4.67	0.076	0.809	6.1.1.20	109
19	0.060	1l0wB	0.399	5.15	0.076	0.786	6.1.1.12	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	0.08	0.501	3.19	0.06	0.69	4tzcC	GO:0004176 GO:0005634 GO:0005730 GO:0005737 GO:0006508 GO:0016020 GO:0016567 GO:0031464 GO:0032463 GO:0034766 GO:0043161 GO:0046872 GO:0090073
1	0.07	0.556	4.10	0.05	0.85	4ci2B	GO:0004176 GO:0005634 GO:0005737 GO:0006508 GO:0016567 GO:0031464 GO:0043161 GO:0046872
2	0.07	0.526	3.47	0.04	0.76	2ykgA	GO:0000166 GO:0002230 GO:0002376 GO:0003676 GO:0003690 GO:0003723 GO:0003725 GO:0003727 GO:0004386 GO:0005524 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0005923 GO:0008270 GO:0009597 GO:0009615 GO:0010628 GO:0015629 GO:0016020 GO:0016032 GO:0016787 GO:0016817 GO:0030054 GO:0030334 GO:0032480 GO:0032587 GO:0032725 GO:0032727 GO:0032728 GO:0032755 GO:0032757 GO:0034344 GO:0039528 GO:0039529 GO:0042802 GO:0042993 GO:0042995 GO:0043330 GO:0045087 GO:0045944 GO:0046872 GO:0051091 GO:0051607
3	0.07	0.526	3.48	0.05	0.78	5jb2A	GO:0003677 GO:0005524 GO:0016787 GO:0016817
4	0.07	0.525	3.53	0.05	0.78	5jbjA	GO:0003677 GO:0005524 GO:0016787 GO:0016817
5	0.07	0.520	3.07	0.05	0.72	4a2vA	GO:0000166 GO:0003677 GO:0005524 GO:0005737 GO:0016787 GO:0016817 GO:0046872
6	0.07	0.514	3.20	0.06	0.71	3eqtB	GO:0000166 GO:0002376 GO:0003677 GO:0003723 GO:0003725 GO:0003727 GO:0004386 GO:0005524 GO:0005737 GO:0008270 GO:0009615 GO:0016032 GO:0016787 GO:0016817 GO:0032480 GO:0032481 GO:0039534 GO:0039536 GO:0045087 GO:0045088 GO:0045824 GO:0046872 GO:0051607 GO:1900245 GO:1900246
7	0.07	0.492	3.47	0.05	0.70	2rqbA	GO:0000166 GO:0002376 GO:0003677 GO:0003723 GO:0003725 GO:0003727 GO:0004386 GO:0005524 GO:0005634 GO:0005737 GO:0005829 GO:0008270 GO:0009597 GO:0009615 GO:0016032 GO:0016787 GO:0016817 GO:0016925 GO:0032480 GO:0032727 GO:0032728 GO:0034344 GO:0039528 GO:0039530 GO:0043021 GO:0045087 GO:0046872 GO:0051607
8	0.07	0.495	3.52	0.12	0.71	4v31A	GO:0046872
9	0.07	0.468	3.53	0.05	0.67	5jc3A	GO:0003677 GO:0005524 GO:0016787 GO:0016817
10	0.06	0.301	5.52	0.04	0.62	2eyqA	GO:0000166 GO:0000716 GO:0003676 GO:0003677 GO:0003684 GO:0004386 GO:0005524 GO:0005737 GO:0005829 GO:0006281 GO:0006355 GO:0006974 GO:0008026 GO:0015616 GO:0016787 GO:0043175
11	0.06	0.343	5.42	0.02	0.69	3jc8Nd	GO:0016020 GO:0016021
12	0.06	0.384	3.44	0.10	0.55	5amiC	GO:0046872
13	0.06	0.388	2.55	0.13	0.49	5amjC	GO:0046872
14	0.06	0.272	5.21	0.04	0.53	4ljyA	GO:0000166 GO:0000348 GO:0003676 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0006397 GO:0008186 GO:0008380 GO:0010468 GO:0010501 GO:0016787
15	0.06	0.347	4.48	0.07	0.60	3g1pB	GO:0008081 GO:0016787 GO:0019700 GO:0030145 GO:0046872
16	0.06	0.320	5.12	0.02	0.63	2p6rA
17	0.06	0.280	4.99	0.05	0.52	4cgzA	GO:0000079 GO:0000166 GO:0000228 GO:0000405 GO:0000724 GO:0000729 GO:0000731 GO:0000732 GO:0000733 GO:0000781 GO:0000800 GO:0002039 GO:0003676 GO:0003677 GO:0003697 GO:0003824 GO:0004003 GO:0004386 GO:0005524 GO:0005622 GO:0005634 GO:0005654 GO:0005730 GO:0005737 GO:0006260 GO:0006281 GO:0006310 GO:0006974 GO:0007095 GO:0008026 GO:0009378 GO:0010165 GO:0016363 GO:0016605 GO:0016787 GO:0016818 GO:0016887 GO:0016925 GO:0031297 GO:0032508 GO:0036310 GO:0043140 GO:0044237 GO:0045893 GO:0045910 GO:0048478 GO:0051259 GO:0051782 GO:0051880 GO:0071479 GO:0072711 GO:0072757 GO:1901796
18	0.06	0.306	5.01	0.03	0.60	1d2mA	GO:0000166 GO:0003677 GO:0004386 GO:0004518 GO:0005524 GO:0005737 GO:0006281 GO:0006289 GO:0006974 GO:0009381 GO:0009432 GO:0016787 GO:0090305

Consensus prediction of GO terms

Molecular Function	GO:0043169	GO:0035639	GO:0016787	GO:0032550	GO:0032559
GO-Score	0.39	0.37	0.37	0.37	0.37
Biological Processes	GO:0016567	GO:0043161	GO:0034766	GO:0032463	GO:0090073	GO:0030334	GO:0039529	GO:0034344	GO:0032728	GO:0032727	GO:0051091	GO:0045944	GO:0043330	GO:0032725	GO:0042993	GO:0002230	GO:0009597	GO:0032480	GO:0032755	GO:0032757
GO-Score	0.14	0.14	0.08	0.08	0.08	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07
Cellular Component	GO:0044424
GO-Score	0.39

(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 Rv0140

[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]