I-TASSER results

Input Sequence in FASTA format

>protein (105 residues)
MSPRRTSGGVVPVDRYRIDEGLIVVLVFAGRDERRRTVCFADKFGCVHIGNPDLYRPQTS
LPQPLPISSHAISGSRFVETTNRADQQEPIGPNRAELFDQALHAG

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MSPRRTSGGVVPVDRYRIDEGLIVVLVFAGRDERRRTVCFADKFGCVHIGNPDLYRPQTSLPQPLPISSHAISGSRFVETTNRADQQEPIGPNRAELFDQALHAG
Prediction	CCCCCCCCCCEEEEEEEHCCCEEEEEEHCCCCCCCEEEEEHCCCCCEHCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEEHCCCCCCCCCCCCCHHHHHHHHHHHC
Conf.Score	987667788567666775787799999858886644666544568577589766888999998878865556776466644445556889986899999988759
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MSPRRTSGGVVPVDRYRIDEGLIVVLVFAGRDERRRTVCFADKFGCVHIGNPDLYRPQTSLPQPLPISSHAISGSRFVETTNRADQQEPIGPNRAELFDQALHAG
Prediction	864544632323144341441000000012456443220114422023034462343645244424145332444412533554566543447325214422668
	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

CCCCCCCCCCEEEEEEEHCCCEEEEEEHCCCCCCCEEEEEHCCCCCEHCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEEHCCCCCCCCCCCCCHHHHHHHHHHHC
MSPRRTSGGVVPVDRYRIDEGLIVVLVFAGRDERRRTVCFADKFGCVHIGNPDLYRPQTSLPQPLPISSHAISGSRFVETTNRADQQEPIGPNRAELFDQALHAG

1pfjA

0.23

0.20

0.86

0.60

MUSTER

MATSSEE--LLIVKRQKKQDG--ALYLMAERDRFTISHMYAD-IKCQKI-SPE-GKAKI---Q-LQLVLHAGDTTNFH--SNESTAVKE--DAVKDLLQQLLPKF

4n7vA1

0.14

0.13

0.96

0.68

dPPAS

LKPIRQKTKKAVVSILDSEEVCVELVKEYASQEYVKEVLQISSDGNTIT----IYYPNGGRGFPLADRPPSPTDNISRYSFDNLPEKYWRKYQYASRFVQLVRSK

1i96Q

0.24

0.19

0.80

0.58

wdPPAS

--PKKVLTGVV-----KMQK--VTVLV--GKVIKRSKKYLADPEERYKVG--DVVE----IIEARPISKR----KRFLRLVEEGRLDLVEKYLRQNYASLSKRGG

2bcoA

0.24

0.21

0.89

0.75

wMUSTER

VAPAELSNGV----QLKL-RGVLEVIPENPTQETKNIIISC---G-IH-GDPDIESGFQKVDARC-IIAHSTAHTRFLEENNRLKEHEPTK-AIADTLKLLVRDF

1i96Q

0.28

0.21

0.75

0.60

wPPAS

--PKKV--GVV-VDK--MQK--VTVLV--GKVIKRSKKYLADEERY-KVG--DVVE-EA------PISKR----KRFLRLVEEGLVEKYLVR-RQNYASLSKRGG

1i96Q

0.23

0.19

0.83

0.58

dPPAS2

--PKKVLTGVV------VSQKTVTVLVLYGKVIKRSKKYLADPEERYKVG--DVVEIIEA----RPISKR----KRFLRLVEEGRLDLVEKYLRQNYASLSKRGG

1i96Q

0.26

0.20

0.77

0.66

PPAS

--PKKVLTGVV-VQK-------VTVLV--GKVIKRSKKYLADEERY-KVG--DVVEIIEARP----ISKR----KRFLRLVEEGRLEKYLVR-RQNYASLSKRGG

3q8dA1

0.22

0.21

0.94

0.82

Env-PPAS

SRPSETS---LMLDVFTEESGRVRLVAKGARSKRSTLKGALQPFTPLLLGRGEVKTLRSAVSLALPLSGITLSGLYINELLSRVLEYET--RF-SELFFDYLHCI

3fp9A2

0.28

0.23

0.81

0.59

MUSTER

----EAVGEISTLREI--ADG--RALVVGHADEE-RVVWLADPLIAEDL-PDGLPEALNDDTRPRKLRP----GSLLVDT--KAG--ERI-P-KAEVEDLVLEEL

3vtoB

0.16

0.14

0.90

0.63

dPPAS

YRPTNLEPGDAGIYH---HEGHRIRLTKDG-----RCIITCKTVEVYADESMTVDTPRTTFTGDVEIQKGLGVKGKSQFDSNITAPDAIINGKS---TDKHIHRG

(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=-3.46

Estimated TM-score = 0.33±0.11

Estimated RMSD = 11.9±4.4Å

Download Model 2

C-score=-3.76

Download Model 3

C-score=-4.64

Download Model 4

C-score=-4.33

Download Model 5

C-score=-5.00

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	3fcsA	0.501	3.98	0.039	0.829
2	3vi3A1	0.498	3.77	0.058	0.829
3	4g1eA	0.493	4.00	0.039	0.829
4	4g7nA1	0.490	4.00	0.087	0.829
5	5klpA	0.483	4.09	0.042	0.800
6	5fkqA	0.481	4.50	0.042	0.876
7	4n7vA	0.475	4.14	0.154	0.838
8	3jv1A	0.474	4.47	0.095	0.876
9	5c2vB2	0.472	4.32	0.039	0.829
10	3tw8A	0.467	4.36	0.060	0.809

(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	6	2vdoA	III	Rep, Mult	24,39,40,41,48
2	0.03	2	1lshB	UPL	Rep, Mult	27,37
3	0.03	2	1y9mA	UUU	Rep, Mult	16,18,22,44,45
4	0.03	2	4a99C	MIY	Rep, Mult	49,94,97,98,101
5	0.03	2	4gaqN	MG	Rep, Mult	84,86
6	0.03	2	1d2vC	BR	Rep, Mult	76,79
7	0.03	2	1sumB	FE	Rep, Mult	82,86,89
8	0.02	1	1s56B	XE	Rep, Mult	41,98,102
9	0.02	1	3ijeA	UUU	Rep, Mult	9,27,60,61
10	0.02	1	1bizB	CAC	Rep, Mult	12,13,25,92
11	0.02	1	3a9gA	TRE	Rep, Mult	3,5,6,8,11,12
12	0.02	1	2wse3	CLA	Rep, Mult	20,79
13	0.02	1	3aebC	EPH	Rep, Mult	38,102
14	0.02	1	3fcsC	IMD	Rep, Mult	58,61,63,75
15	0.02	1	1dckA	MN	Rep, Mult	19,53,56
16	0.02	1	3vbiC	BCT	Rep, Mult	91,92
17	0.02	1	1tyeC	CA	Rep, Mult	49,51,53,79
18	0.02	1	2nvxB	DUT	Rep, Mult	75,76

	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	1wyvB	0.442	3.78	0.034	0.695	1.4.4.2	NA
2	0.060	1ps0A	0.434	4.52	0.068	0.838	1.1.1.2	NA
3	0.060	1ivyA	0.444	4.54	0.030	0.819	3.4.16.5	NA
4	0.060	1by8A	0.438	4.87	0.049	0.857	3.4.22.38	NA
5	0.060	2qr5A	0.399	4.79	0.067	0.743	3.4.19.1	103
6	0.060	1aorB	0.443	4.77	0.041	0.886	1.2.7.5	12,39,41
7	0.060	1avpA	0.436	4.00	0.039	0.714	3.4.22.39	48
8	0.060	1yqdA	0.435	4.60	0.083	0.800	1.1.1.195	NA
9	0.060	1pl7A	0.439	4.65	0.065	0.809	1.1.1.14	12,31
10	0.060	3c7oA	0.434	4.60	0.067	0.781	3.2.1.55	37
11	0.060	1s4vB	0.437	4.72	0.040	0.838	3.4.22.-	NA
12	0.060	1aecA	0.436	4.69	0.049	0.838	3.4.22.14	NA
13	0.060	1m6dA	0.435	4.77	0.089	0.829	3.4.22.41	NA
14	0.060	3jxfB	0.443	4.40	0.041	0.809	3.1.3.48	NA
15	0.060	1cqdA	0.435	4.80	0.040	0.838	3.4.22.67	NA
16	0.060	1s6yA	0.438	4.63	0.066	0.838	3.2.1.86	54
17	0.060	3elqB	0.459	4.94	0.052	0.886	2.8.2.22	NA
18	0.060	1cqdC	0.435	4.80	0.040	0.838	3.4.22.67	11,13
19	0.060	8pchA	0.444	4.71	0.040	0.857	3.4.22.16	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	0.07	0.437	4.29	0.04	0.75	4irzA	GO:0003366 GO:0005886 GO:0005925 GO:0007155 GO:0007159 GO:0007160 GO:0007229 GO:0008305 GO:0009986 GO:0016020 GO:0016021 GO:0034113 GO:0034446 GO:0034669 GO:0035987 GO:0043113 GO:0046872 GO:0050839 GO:0050901 GO:0070062 GO:0090074
1	0.07	0.413	4.46	0.06	0.74	3k6sC	GO:0004872 GO:0005886 GO:0007155 GO:0007229 GO:0008305 GO:0009887 GO:0009986 GO:0016020 GO:0016021 GO:0030198 GO:0034113 GO:0046872 GO:0050900 GO:1903955
2	0.06	0.412	4.45	0.05	0.76	4nenA	GO:0004872 GO:0005886 GO:0007155 GO:0007229 GO:0008305 GO:0009887 GO:0009986 GO:0016020 GO:0016021 GO:0030198 GO:0034113 GO:0046872 GO:0050900 GO:1903955
3	0.06	0.412	4.47	0.05	0.75	4nehA	GO:0004872 GO:0005886 GO:0007155 GO:0007229 GO:0008305 GO:0009887 GO:0009986 GO:0016020 GO:0016021 GO:0030198 GO:0034113 GO:0046872 GO:0050900 GO:1903955
4	0.06	0.416	4.17	0.03	0.73	5e6uA	GO:0002291 GO:0005886 GO:0006928 GO:0006954 GO:0007155 GO:0007157 GO:0007159 GO:0007160 GO:0007165 GO:0007229 GO:0008305 GO:0009986 GO:0016020 GO:0016021 GO:0016337 GO:0030198 GO:0030369 GO:0032403 GO:0034687 GO:0043113 GO:0046872 GO:0046982 GO:0050776 GO:0050839 GO:0050900 GO:0070062
5	0.06	0.309	5.29	0.04	0.66	3gzaA	GO:0004560 GO:0005975
6	0.06	0.493	4.00	0.04	0.83	4g1eA	GO:0001525 GO:0001568 GO:0001618 GO:0001846 GO:0001968 GO:0002020 GO:0002479 GO:0005080 GO:0005245 GO:0005622 GO:0005886 GO:0005887 GO:0005925 GO:0007155 GO:0007160 GO:0007229 GO:0008284 GO:0008305 GO:0009897 GO:0009986 GO:0010745 GO:0010888 GO:0015026 GO:0016020 GO:0016021 GO:0016032 GO:0016049 GO:0016477 GO:0017134 GO:0019960 GO:0030198 GO:0030335 GO:0031258 GO:0031527 GO:0031528 GO:0031589 GO:0031994 GO:0032369 GO:0032587 GO:0033690 GO:0034113 GO:0034446 GO:0034683 GO:0034684 GO:0034686 GO:0035867 GO:0035987 GO:0038027 GO:0038132 GO:0043277 GO:0045335 GO:0045715 GO:0045785 GO:0046718 GO:0046872 GO:0048010 GO:0050431 GO:0050748 GO:0050764 GO:0050840 GO:0050900 GO:0050919 GO:0052066 GO:0070062 GO:0070371 GO:0070588 GO:0097192 GO:1990430 GO:2000425 GO:2000536 GO:2001237
7	0.06	0.501	3.98	0.04	0.83	3fcsA	GO:0002576 GO:0002687 GO:0005886 GO:0005887 GO:0005925 GO:0007155 GO:0007160 GO:0007229 GO:0008305 GO:0009897 GO:0009986 GO:0016020 GO:0016021 GO:0030198 GO:0031092 GO:0042802 GO:0046872 GO:0050840 GO:0070051 GO:0070062 GO:0070527 GO:0072562
8	0.06	0.334	5.02	0.07	0.70	4pbpB	GO:0005576 GO:0046872
9	0.06	0.379	4.93	0.03	0.73	5fbyA	GO:0005634 GO:0006508 GO:0008233
10	0.06	0.498	3.77	0.06	0.83	3vi3A	GO:0001525 GO:0001618 GO:0001726 GO:0005154 GO:0005161 GO:0005178 GO:0005737 GO:0005783 GO:0005794 GO:0005886 GO:0005911 GO:0005925 GO:0007044 GO:0007155 GO:0007157 GO:0007159 GO:0007229 GO:0007613 GO:0008305 GO:0009897 GO:0009986 GO:0010811 GO:0016020 GO:0016021 GO:0016032 GO:0030198 GO:0030335 GO:0030949 GO:0031410 GO:0031589 GO:0032587 GO:0033631 GO:0034113 GO:0035313 GO:0035987 GO:0043184 GO:0045202 GO:0046718 GO:0046872 GO:0050731 GO:0050839 GO:0050900 GO:0071062 GO:1903672 GO:2000811
11	0.06	0.303	4.33	0.03	0.50	2ns6A	GO:0046872
12	0.06	0.291	4.83	0.03	0.52	1nogA
13	0.06	0.304	4.12	0.06	0.52	2jsoA	GO:0046677
14	0.06	0.284	5.44	0.04	0.60	1rh8A	GO:0001222 GO:0005509 GO:0005522 GO:0005544 GO:0005802 GO:0007010 GO:0007416 GO:0016080 GO:0030054 GO:0030133 GO:0030424 GO:0030425 GO:0030426 GO:0031594 GO:0043005 GO:0043025 GO:0043195 GO:0044316 GO:0044317 GO:0045202 GO:0046872 GO:0048471 GO:0048786 GO:0048788 GO:0060077 GO:0097470
15	0.06	0.281	5.00	0.05	0.58	3r2nD	GO:0003824 GO:0004126 GO:0008270 GO:0009972 GO:0016787
16	0.06	0.315	5.08	0.10	0.66	2ftzA	GO:0004161 GO:0004311 GO:0004337 GO:0008299 GO:0016740 GO:0033386
17	0.06	0.261	4.02	0.03	0.43	2dmxA	GO:0005634 GO:0005829 GO:0044183 GO:0051082 GO:0051087 GO:0061077 GO:0090084
18	0.06	0.291	4.86	0.02	0.57	4h7lB	GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0043169	GO:0060089
GO-Score	0.57	0.36
Biological Processes	GO:0007166	GO:0016337	GO:0016477	GO:0043062	GO:0002376	GO:0009653	GO:0010822	GO:1903749	GO:1903214	GO:0090316	GO:0048513
GO-Score	0.57	0.47	0.47	0.47	0.47	0.36	0.36	0.36	0.36	0.36	0.36
Cellular Component	GO:0098802	GO:0005887	GO:0098636
GO-Score	0.57	0.57	0.57

(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 Rv2644c

[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]