I-TASSER results

Input Sequence in FASTA format

>protein (115 residues)
MIRAVWNGTVLAEAPRTVRVEGNHYFPPESLHREHLIESPTTSICPWKGLAHYYNVVVDG
PYGPVNPDAAWYYRRPSPLARRIKNHVAFWHGVTVEGESESRHGLARRVVAWLGK

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MIRAVWNGTVLAEAPRTVRVEGNHYFPPESLHREHLIESPTTSICPWKGLAHYYNVVVDGPYGPVNPDAAWYYRRPSPLARRIKNHVAFWHGVTVEGESESRHGLARRVVAWLGK
Prediction	CEEEEHCCEEEEEHCCCEEHCCCEHCCHHHHCHHHCHCCCCEEHCCCCCEEEEEEEEHCCCCCCCCCCEEEHCCCCCHHHHHHCCCEEHCCCEEEEEEHCCCCCCCCCCCCCCCC
Conf.Score	9699999999998599689878665898885555554479856588885789999997888776556679967999988998779588769969999976899888776654479
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MIRAVWNGTVLAEAPRTVRVEGNHYFPPESLHREHLIESPTTSICPWKGLAHYYNVVVDGPYGPVNPDAAWYYRRPSPLARRIKNHVAFWHGVTVEGESESRHGLARRVVAWLGK
Prediction	6130316430004065033034322013511546245637442314231402212132447635325300421541362045034100015404054454645344521132358
	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

                   |                   |                   |                   |                   |

Sec.Str
Seq

CEEEEHCCEEEEEHCCCEEHCCCEHCCHHHHCHHHCHCCCCEEHCCCCCEEEEEEEEHCCCCCCCCCCEEEHCCCCCHHHHHHCCCEEHCCCEEEEEEHCCCCCCCCCCCCCCCC
MIRAVWNGTVLAEAPRTVRVEGNHYFPPESLHREHLIESPTTSICPWKGLAHYYNVVVDGPYGPVNPDAAWYYRRPSPLARRIKNHVAFWHGVTVEGESESRHGLARRVVAWLGK

3djmB

0.27

0.22

0.81

3.02

MUSTER

KWVIRTDSAVLGETLNAIEL-PVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGAS---GTLKDAAWSYESPKEGLEAIAGYLAFAPD-CTKVGQY---------------

3djmB

0.27

0.22

0.82

8.54

dPPAS

KWVIRTDSAVLGETLNAIELTPVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGASG---TLKDAAWSYESPKEGLEAIAGYLAFAPD-CTKVGQY---------------

3djmB

0.27

0.22

0.81

6.23

wdPPAS

KWVIRTDSAVLGETLNAIEL-PVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGASG---TLKDAAWSYESPKEGLEAIAGYLAFAPD-CTKVGQY---------------

3djmB

0.27

0.22

0.81

3.45

wMUSTER

KWVIRTDSAVLGETLNAIEL-PVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGAS---GTLKDAAWSYESPKEGLEAIAGYLAFAPD-CTKVGQY---------------

3djmB

0.27

0.22

0.81

3.93

wPPAS

KWVIRTDSAVLGETLNAIEL-PVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGASG---TLKDAAWSYESPKEGLEAIAGYLAFAPD-CTKVGQ------------Y---

3djmB

0.27

0.22

0.82

12.04

dPPAS2

KWVIRTDSAVLGETLNAIELTPVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGASG---TLKDAAWSYESPKEGLEAIAGYLAFAPD-CTKVGQY---------------

3djmB

0.27

0.22

0.81

3.71

PPAS

KWVIRTDSAVLGETLNAIEL-PVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGASG---TLKDAAWSYESPKEGLEAIAGYLAFAPD-CTKVGQY---------------

3djmB

0.27

0.22

0.82

4.41

Env-PPAS

KWVIRTDSAVLGETLNAIELTPVIYFPREDVA--VFDKSEKVTACPLKGEASYYSIVGASG---TLKDAAWSYESPKEGLEAIAGYLAFAPDC-TKVGQY---------------

4ojcA2

0.07

0.06

0.84

0.72

MUSTER

SRIRDFSGSIIVDSKSNRLFNLTVYEASGKIDGSVKMSTGFGSD-----TIHTFTAYVSDLHAS---NRSMIIPLPA----IVGQ-----GARAICLRADSMADI-DKICHVIEY

5i0hA1

0.08

0.03

0.34

1.17

dPPAS

TVNSCAEGIVVFRTDYG----QVFTYKQSTITHQKVTAMHPTN------------------------------------------------------------------------

(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=0.27

Estimated TM-score = 0.75±0.10

Estimated RMSD = 3.7±2.5Å

Download Model 2

C-score=-1.01

Download Model 3

C-score=-1.07

Download Model 4

C-score=0.14

Download Model 5

C-score=-0.77

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	0.760	1.27	0.266	0.817
2	4a2vA	0.557	3.55	0.051	0.826
3	3tmiA3	0.540	3.64	0.020	0.809
4	3eqtB	0.537	3.41	0.059	0.783
5	5jajA	0.534	3.51	0.031	0.809
6	3e0mC2	0.533	3.55	0.087	0.774
7	2rqbA	0.529	3.51	0.043	0.774
8	5fa9A2	0.522	3.68	0.075	0.756
9	1l1dB	0.522	3.59	0.079	0.748
10	4ci1B	0.520	3.12	0.081	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	0.10	5	5f9hE	GTP	Rep, Mult	23,41,45,51,53,71,88,90
2	0.06	3	4a2xB	NUC	Rep, Mult	22,23,46,70,71,88,89,90
3	0.04	2	1yd4A	MN	Rep, Mult	5,96,98
4	0.04	2	2fu50	III	Rep, Mult	29,31,36,37,40,56,58,59,60,65,66,67
5	0.02	1	3fegA	MG	Rep, Mult	55,68
6	0.02	1	2pe7A	PDC	Rep, Mult	75,76
7	0.02	1	3grbC	ZN	Rep, Mult	3,98
8	0.02	1	3zw2A	FUC	Rep, Mult	41,53,71
9	0.02	1	3i4zB	BU2	Rep, Mult	25,27
10	0.02	1	3eqtA	QNA	Rep, Mult	21,23,46,49
11	0.02	1	3hchA	RSM	Rep, Mult	18,19,20
12	0.02	1	1w79A	MG	Rep, Mult	21,22,82,86
13	0.02	1	3g0gD	NAG	Rep, Mult	7,8,9,59,92
14	0.02	1	3sy9C	C8E	Rep, Mult	54,70
15	0.02	1	4xjwA	DMS	Rep, Mult	30,87,88,89
16	0.02	1	2q9pA	MG	Rep, Mult	34,38
17	0.02	1	3mmhB	MG	Rep, Mult	27,31

	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	1h54B	0.437	4.22	0.095	0.730	2.4.1.8	NA
2	0.060	2qttA	0.446	4.12	0.073	0.730	3.2.2.16	NA
3	0.060	1eiyA	0.461	4.08	0.030	0.739	6.1.1.20	NA
4	0.060	1j71A	0.439	4.96	0.057	0.774	3.4.23.24	NA
5	0.060	3iplA	0.438	3.40	0.052	0.661	6.2.1.26	36
6	0.060	3e0mC	0.533	3.55	0.087	0.774	1.8.4.11,1.8.4.12	NA
7	0.060	2gprA	0.439	3.89	0.043	0.696	2.7.1.69	NA
8	0.060	2h6sA	0.434	4.82	0.038	0.756	3.4.23.24	NA
9	0.060	1amuA	0.439	3.71	0.043	0.687	5.1.1.11	NA
10	0.060	1sk6C	0.448	3.99	0.021	0.696	4.6.1.1	25,71
11	0.060	2k8dA	0.480	3.65	0.079	0.730	1.8.4.12	11
12	0.060	3cxkA	0.517	3.43	0.082	0.730	1.8.4.12	NA
13	0.060	2v7bA	0.434	3.89	0.011	0.696	6.2.1.25	73
14	0.060	1y0vD	0.449	4.20	0.033	0.713	4.6.1.1	11,13
15	0.060	2rhsC	0.470	4.04	0.030	0.748	6.1.1.20	19
16	0.060	1zapA	0.439	4.81	0.057	0.765	3.4.23.24	NA
17	0.060	1xa8A	0.477	3.39	0.059	0.739	4.4.1.22	52,73
18	0.060	1spiA	0.376	5.31	0.040	0.765	3.1.3.11	NA
19	0.060	3eqtB	0.537	3.41	0.059	0.783	3.6.4.13	10

(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	0.07	0.533	3.33	0.04	0.79	5jb2A	GO:0003677 GO:0005524 GO:0016787 GO:0016817
1	0.07	0.540	3.49	0.03	0.80	5f9fI	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
2	0.07	0.538	3.56	0.03	0.80	5f9hG	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	0.533	3.70	0.03	0.81	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
4	0.07	0.557	3.55	0.05	0.83	4a2vA	GO:0000166 GO:0003677 GO:0005524 GO:0005737 GO:0016787 GO:0016817 GO:0046872
5	0.07	0.512	3.46	0.06	0.74	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
6	0.07	0.537	3.41	0.06	0.78	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	0.529	3.51	0.04	0.77	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	0.299	5.27	0.08	0.61	5jc7A	GO:0003677 GO:0005524 GO:0016787 GO:0016817
9	0.06	0.479	3.62	0.06	0.73	5jc3A	GO:0003677 GO:0005524 GO:0016787 GO:0016817
10	0.06	0.308	5.24	0.05	0.61	2fwrA	GO:0000166 GO:0003677 GO:0005524 GO:0016787
11	0.06	0.334	5.03	0.04	0.65	3e9dA	GO:0003824 GO:0004083 GO:0004331 GO:0005634 GO:0005737 GO:0005739 GO:0005741 GO:0005829 GO:0006003 GO:0006914 GO:0006915 GO:0008152 GO:0016311 GO:0016787 GO:0030388
12	0.06	0.301	4.13	0.03	0.50	3ld1A	GO:0001172 GO:0003723 GO:0003968 GO:0004197 GO:0006508 GO:0008233 GO:0008234 GO:0008242 GO:0008270 GO:0016020 GO:0016021 GO:0016032 GO:0016740 GO:0016787 GO:0019079 GO:0019082 GO:0030430 GO:0033644 GO:0039520 GO:0044220 GO:0046872
13	0.06	0.336	4.62	0.05	0.60	4w7sA	GO:0000166 GO:0000384 GO:0000395 GO:0003676 GO:0003723 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0005682 GO:0005737 GO:0006397 GO:0006413 GO:0007059 GO:0008380 GO:0010468 GO:0010501 GO:0016787 GO:0036464
14	0.06	0.330	5.32	0.03	0.66	4ovyA	GO:0016787 GO:0046872
15	0.06	0.355	4.62	0.04	0.64	2hoxB	GO:0003824 GO:0005773 GO:0016829 GO:0016846 GO:0047654
16	0.06	0.286	5.44	0.04	0.58	2p6nA	GO:0000166 GO:0000398 GO:0003676 GO:0003677 GO:0003723 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0005681 GO:0005783 GO:0005829 GO:0006396 GO:0006397 GO:0006915 GO:0007275 GO:0008380 GO:0010501 GO:0016020 GO:0016787 GO:0032479 GO:0032481 GO:0035458 GO:0044822 GO:0045944 GO:0046872 GO:0051607 GO:0071013
17	0.06	0.295	5.17	0.10	0.55	2zu6F	GO:0000166 GO:0000289 GO:0000339 GO:0003676 GO:0003723 GO:0003725 GO:0003729 GO:0003743 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0005737 GO:0005829 GO:0006412 GO:0006413 GO:0006446 GO:0008135 GO:0010468 GO:0010501 GO:0016020 GO:0016032 GO:0016281 GO:0016787 GO:0016887 GO:0031012 GO:0031100 GO:0044822 GO:0070062
18	0.06	0.306	4.79	0.07	0.58	2zj8A	GO:0000166 GO:0003676 GO:0003677 GO:0004386 GO:0005524 GO:0006281 GO:0006974 GO:0016787 GO:0016818
19	0.06	0.322	4.47	0.04	0.53	2eqnA	GO:0001522 GO:0003723 GO:0005634 GO:0005732 GO:0005737 GO:0006364 GO:0030529 GO:0042254 GO:0044822 GO:0070034 GO:1904874

Consensus prediction of GO terms

Molecular Function	GO:0032550	GO:0032559	GO:0035639	GO:0003723	GO:0005515	GO:0003677	GO:0017111	GO:0046914
GO-Score	0.58	0.58	0.58	0.37	0.37	0.37	0.37	0.37
Biological Processes	GO:0032645	GO:0050691	GO:0043331	GO:0016477	GO:0002753	GO:0032481	GO:0032675	GO:0042307	GO:0032648	GO:0001818	GO:0045893	GO:0098586	GO:2000145	GO:0044093	GO:0051090	GO:0032647	GO:0006357	GO:0034343	GO:0042990	GO:0032677
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	0.37	0.37	0.37	0.37	0.37	0.37	0.37
Cellular Component	GO:0031256	GO:0070160	GO:0044444	GO:0031253	GO:0043296	GO:0001726	GO:0005856
GO-Score	0.37	0.37	0.37	0.37	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 Rv1670

[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]