I-TASSER results

Input Sequence in FASTA format

>protein (129 residues)
MTETPQPAAPPPSAATTSPPPSPQQEKPPRLYRAAAWVVIVAGIVFTVAVIFFSGALVLG
QGKCPYHRYYHHGMFRPVGPVAPGPGMGWVFGFPGGPPPPGMGPGFPGGPGGPAVGPTGP
GPTTAPARP

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTETPQPAAPPPSAATTSPPPSPQQEKPPRLYRAAAWVVIVAGIVFTVAVIFFSGALVLGQGKCPYHRYYHHGMFRPVGPVAPGPGMGWVFGFPGGPPPPGMGPGFPGGPGGPAVGPTGPGPTTAPARP
Prediction	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHCCEEEEEEEEHCCCCEHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Conf.Score	998999999999888899999999999966888888888654667888876558744446789998888889999999899999988888899999999999999999999987778899999999999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTETPQPAAPPPSAATTSPPPSPQQEKPPRLYRAAAWVVIVAGIVFTVAVIFFSGALVLGQGKCPYHRYYHHGMFRPVGPVAPGPGMGWVFGFPGGPPPPGMGPGFPGGPGGPAVGPTGPGPTTAPARP
Prediction	866466554644534576544645574343133013211201322331113332233113334333343244444444444443433444343534234434444354444433424444445454768
	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

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHCCEEEEEEEEHCCCCEHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
MTETPQPAAPPPSAATTSPPPSPQQEKPPRLYRAAAWVVIVAGIVFTVAVIFFSGALVLGQGKCPYHRYYHHGMFRPVGPVAPGPGMGWVFGFPGGPPPPGMGPGFPGGPGGPAVGPTGPGPTTAPARP

2pffA

0.20

0.17

0.84

1.12

wMUSTER

GGGGGGGGGGGGGGGGGGGGGGGGGGGGG------------GG---------GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG

2cp6A

0.17

0.16

0.97

1.12

wPPAS

GSSGSSGATPPISNLTKTASESISNLSEAGSIKKGE-IGLVGGVRFLGETDFAKGEWCGPLGKNDG-RYFQYGKVTKIGFPSTTPAKAKANAVRRVMATTSASLKRS--PSASSLSSMSSVASSVSSRP

2cp6A

0.10

0.99

1.10

dPPAS2

-GSSGSSGATPPISNLTKTASESISNLSEAGSIKKGERELKIGVRFLGETDFAKGEWCGPLGKNDGGTRYFQCQPKYIGFPSTTPAKAKANAVRRVMATTSASLKRSPSASSLSSMSSVASSVSSRPSR

2cp6A

0.16

0.98

1.14

PPAS

GSSGSSGATPPISLTKTASESISNLSEAGSIKKGERELKIVGGVRFLGETDFAKGEWCGPLGKNDG-RYFQYGKVTKIGFPSTTPAKAKANAVRRVMATTSASLKRSPSASSLSSMSSVASS--VSSRP

2pffA3

0.20

0.19

0.95

1.03

wMUSTER

LDPLARVSKDKKSGSLTFNSKNIQSKDSYGGGGGGGGGGGGGGGG-------GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG

2pffB

0.19

0.99

1.02

wMUSTER

LRVLSGSISEETTTQFKATHPGGASGLGVLTHRNKD-VRVIVAGTLDINPDDDYGFKQGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG

2pffA1

0.21

0.17

0.82

0.98

wMUSTER

GGGGGGGGGGGGGGGGGGGGGGGGGGGGG-----------GGG----------GGG--GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG

2pffA

0.20

0.17

0.84

0.86

MUSTER

GGGGGGGGGGGGGGGGGGGGGGGGGGGGGG------------G---------GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG

4xhjB

0.11

0.99

0.82

dPPAS

-TPLFFGAKPLSDVSLIITEPCVSSVYEAWDYAAPPVSNLSEALSGIVVKTKCPVPEVILWFKDKQMAYWTNPYVTLKGLTQSVGEEHKSGDIRDALLDALSGVWVDSTPSSTNIPENGCVWGADRLFQ

2cp6A

0.16

0.99

wdPPAS

GSSGSSGATPPISNLTKTASESISNLSEAGSIKKGE-IGLVGGVRFLGETDFAKGEWCGGKNDGAVAGQPKYGTPAKAKANAVRRVMATTSASLKRSPSASSLSSMSSVASSVSSRPSRTGLLTETSGP

(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=-1.61

Estimated TM-score = 0.52±0.15

Estimated RMSD = 7.9±4.4Å

Download Model 2

C-score=-3.07

Download Model 3

C-score=-2.77

Download Model 4

C-score=-4.38

Download Model 5

C-score=-2.37

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	2cp6A	0.600	4.09	0.103	0.915
2	3m1cA	0.489	4.73	0.033	0.876
3	4xhjA	0.460	4.99	0.000	0.853
4	3w5mA	0.458	4.81	0.078	0.822
5	5a22A	0.449	4.89	0.040	0.814
6	4ui9X	0.442	4.67	0.050	0.783
7	3p8cB	0.436	5.02	0.024	0.814
8	4oj5A	0.435	5.12	0.058	0.837
9	1t3tA2	0.434	4.26	0.016	0.721
10	3fahA	0.431	4.36	0.057	0.729

(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	4s2mB	IOD	Rep, Mult	30,33
2	0.06	3	2z6iB	CA	Rep, Mult	36,39
3	0.06	3	1fbmD	RTL	Rep, Mult	31,38
4	0.06	3	2qx6B	ML1	Rep, Mult	52,53,73,79
5	0.06	3	1hnz8	III	Rep, Mult	35,36,39,42,76,79,80,81
6	0.02	1	2ih9B	5AX	Rep, Mult	52,55
7	0.02	1	1sijA	FES	Rep, Mult	45,46,47,58,60,72,73,75
8	0.02	1	1hnz2	III	Rep, Mult	33,34,38,46,47,48,49
9	0.02	1	1is7A	PHE	Rep, Mult	26,28
10	0.02	1	3t6xB	CBS	Rep, Mult	17,121,123
11	0.02	1	1ocyA	ZN	Rep, Mult	69,71
12	0.02	1	3fahA	GOL	Rep, Mult	38,44,45,47
13	0.02	1	2yu91	III	Rep, Mult	17,21,22,25,26,28,29

	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	2wghB	0.387	5.09	0.057	0.729	1.17.4.1	NA
2	0.060	1hwxA	0.294	5.13	0.043	0.574	1.4.1.3	NA
3	0.060	1dgjA	0.413	5.00	0.076	0.767	1.2.-.-	NA
4	0.060	1l2aE	0.375	4.52	0.024	0.636	3.2.1.4	37,69
5	0.060	3btaA	0.399	4.46	0.026	0.705	3.4.24.69	NA
6	0.060	2rgrA	0.408	4.97	0.025	0.752	5.99.1.3	NA
7	0.060	1ea0A	0.370	4.76	0.047	0.690	1.4.1.13	NA
8	0.060	3dslA	0.405	4.41	0.053	0.690	3.4.24.49	43
9	0.060	2fhbA	0.370	5.31	0.016	0.752	3.2.1.41	NA
10	0.060	3gtgB	0.431	5.21	0.086	0.853	2.7.7.6	NA
11	0.060	2vuaA	0.338	5.20	0.031	0.643	3.4.24.69	NA
12	0.060	2ijd1	0.395	4.89	0.081	0.729	3.6.1.15	NA
13	0.060	1br2A	0.314	5.29	0.049	0.620	3.6.1.32	NA
14	0.060	2vumB	0.375	5.43	0.024	0.736	2.7.7.6	NA
15	0.060	2fhcA	0.381	5.63	0.023	0.798	3.2.1.41	45
16	0.060	1ojnA	0.405	4.47	0.009	0.698	4.2.2.1	NA
17	0.060	1yq2A	0.390	5.02	0.051	0.713	3.2.1.23	NA
18	0.060	2eabA	0.399	4.98	0.030	0.721	3.2.1.63	NA
19	0.060	1rw9A	0.407	5.01	0.034	0.760	4.2.2.5	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	0.600	4.09	0.10	0.91	2cp6A	GO:0000776 GO:0001578 GO:0001726 GO:0005737 GO:0005768 GO:0005813 GO:0005829 GO:0005856 GO:0005874 GO:0005881 GO:0005882 GO:0006810 GO:0007062 GO:0007067 GO:0008017 GO:0008270 GO:0015630 GO:0015631 GO:0016020 GO:0030659 GO:0031116 GO:0031410 GO:0035371 GO:0042803 GO:0042995 GO:0044354 GO:0044861 GO:0046872 GO:0051010 GO:1990752
1	0.06	0.344	4.75	0.04	0.61	1v5vA	GO:0004047 GO:0006546 GO:0008483 GO:0016740 GO:0019464 GO:0032259
2	0.06	0.460	4.99	0.00	0.85	4xhjA	GO:0016020 GO:0016021 GO:0019012 GO:0019031 GO:0019064 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
3	0.06	0.380	4.94	0.06	0.70	3phf1	GO:0016020 GO:0016021 GO:0019012 GO:0019031 GO:0019064 GO:0020002 GO:0033644 GO:0039663 GO:0046718 GO:0055036
4	0.06	0.372	5.49	0.05	0.74	2ww2A	GO:0003824 GO:0005975 GO:0030246
5	0.06	0.489	4.73	0.03	0.88	3m1cA	GO:0016020 GO:0016021 GO:0019012 GO:0019031 GO:0019064 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
6	0.06	0.269	5.08	0.00	0.50	1p8jA	GO:0002020 GO:0004175 GO:0004252 GO:0004867 GO:0005576 GO:0005615 GO:0005769 GO:0005783 GO:0005788 GO:0005789 GO:0005794 GO:0005802 GO:0005886 GO:0006465 GO:0006508 GO:0007568 GO:0008233 GO:0008236 GO:0008283 GO:0009966 GO:0009986 GO:0010951 GO:0012510 GO:0016020 GO:0016021 GO:0016485 GO:0016486 GO:0016787 GO:0019058 GO:0030140 GO:0030335 GO:0030511 GO:0030574 GO:0031985 GO:0032455 GO:0032804 GO:0032902 GO:0032911 GO:0032940 GO:0042176 GO:0042277 GO:0043043 GO:0045121 GO:0045714 GO:0046872 GO:0048406 GO:0052548 GO:0070062
7	0.06	0.308	5.10	0.04	0.57	4fb9C	GO:0005737 GO:0006952 GO:0016787 GO:0017148 GO:0030598 GO:0031640 GO:0050832
8	0.06	0.401	5.19	0.07	0.77	2okxA	GO:0003824
9	0.06	0.357	5.17	0.05	0.68	3cihA	GO:0003824
10	0.06	0.399	4.97	0.03	0.71	5jmfA	GO:0016829 GO:0042597
11	0.06	0.266	4.47	0.10	0.44	1ixdA	GO:0004843 GO:0005737 GO:0005813 GO:0005815 GO:0005819 GO:0005829 GO:0005856 GO:0005874 GO:0005881 GO:0005886 GO:0006508 GO:0006511 GO:0007049 GO:0007346 GO:0008233 GO:0008234 GO:0008270 GO:0010803 GO:0016020 GO:0016055 GO:0016579 GO:0016787 GO:0019901 GO:0030496 GO:0031234 GO:0032088 GO:0032480 GO:0036064 GO:0036459 GO:0042347 GO:0042995 GO:0045581 GO:0046872 GO:0048471 GO:0061578 GO:0070064 GO:0070266 GO:0070423 GO:0070507 GO:0070536 GO:0090090 GO:0097542 GO:1901026 GO:1902017 GO:2001238 GO:2001242
12	0.06	0.335	5.57	0.06	0.66	2xqyA	GO:0016020 GO:0016021 GO:0019012 GO:0019031 GO:0019064 GO:0020002 GO:0033644 GO:0039663 GO:0046718 GO:0055036
13	0.06	0.248	4.66	0.14	0.43	1tovA	GO:0005737 GO:0005856 GO:0005874
14	0.06	0.458	4.81	0.08	0.82	3w5mA	GO:0003824 GO:0046872
15	0.06	0.298	5.15	0.04	0.57	3iygZ	GO:0000166 GO:0005524 GO:0005737 GO:0005832 GO:0006457 GO:0051082
16	0.06	0.241	4.87	0.07	0.43	5a9bA	GO:0030430 GO:0039679
17	0.06	0.258	3.84	0.12	0.40	1whhA	GO:0001934 GO:0005737 GO:0005794 GO:0005795 GO:0005802 GO:0005886 GO:0008017 GO:0010008 GO:0010828 GO:0016020 GO:0018230 GO:0031115 GO:0031901 GO:0032588 GO:0035594 GO:0043065 GO:0044091 GO:0045121 GO:0045444 GO:0045807 GO:0055038 GO:0072321 GO:0090004
18	0.06	0.254	5.13	0.06	0.50	2qggA	GO:0005737 GO:0005840 GO:0006364 GO:0042254 GO:0042274 GO:0043022

Consensus prediction of GO terms

Molecular Function	GO:0051010	GO:0008270	GO:0042803	GO:0004047	GO:0030246	GO:0008483
GO-Score	0.07	0.07	0.07	0.06	0.06	0.06
Biological Processes	GO:0019064	GO:0031116	GO:0007067	GO:0001578	GO:0007062	GO:0044861	GO:0032259	GO:0005975	GO:0019464
GO-Score	0.12	0.07	0.07	0.07	0.07	0.07	0.06	0.06	0.06
Cellular Component	GO:0055036	GO:0016021	GO:0020002	GO:0019031	GO:0005813	GO:0000776	GO:0030659	GO:0035371	GO:0044354	GO:0005881	GO:0001726	GO:0005882	GO:0005829	GO:0044175
GO-Score	0.12	0.12	0.12	0.12	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.06

(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 Rv3705A

[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]