I-TASSER results

Input Sequence in FASTA format

>protein (150 residues)
MQLGRKVTSHHDIDRFGVASTADESVYRPLPPRLRLAQVNLSRRRCRTQSDMYKSRFSEC
TVQSVDVSVTELRAHLSDWLDRARAGGEVVITERGIPIARLAALDSTDTLERLTAEGVIG
KATAQRPVAAGRPRPRPQRPVSDRVSDQRR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MQLGRKVTSHHDIDRFGVASTADESVYRPLPPRLRLAQVNLSRRRCRTQSDMYKSRFSECTVQSVDVSVTELRAHLSDWLDRARAGGEVVITERGIPIARLAALDSTDTLERLTAEGVIGKATAQRPVAAGRPRPRPQRPVSDRVSDQRR
Prediction	CCCCCCCCCHHHHHHCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHCCHHHHHHHHHHHHEEEEEHCHHHHHHHHHHHHHHHHHCCEEEEHCCCEEEEEEHCCCCCCHHHHHHHHCCCHCCCCCCCCCCCCCCCCCCCCHHHHHHHHHC
Conf.Score	987654454555555455566776545688875433455445565545456777777665445555549999999999999999797899957995899998589874899999989854688888776778888888878999999859
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MQLGRKVTSHHDIDRFGVASTADESVYRPLPPRLRLAQVNLSRRRCRTQSDMYKSRFSECTVQSVDVSVTELRAHLSDWLDRARAGGEVVITERGIPIARLAALDSTDTLERLTAEGVIGKATAQRPVAAGRPRPRPQRPVSDRVSDQRR
Prediction	652455235444144222343345411442354141341313344153445214531440114314220440353035105305644403015463210201326566314402642414346375444464444446331441145548
	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                 140

                   |                   |                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCCCCCCCHHHHHHCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHCCHHHHHHHHHHHHEEEEEHCHHHHHHHHHHHHHHHHHCCEEEEHCCCEEEEEEHCCCCCCHHHHHHHHCCCHCCCCCCCCCCCCCCCCCCCCHHHHHHHHHC
MQLGRKVTSHHDIDRFGVASTADESVYRPLPPRLRLAQVNLSRRRCRTQSDMYKSRFSECTVQSVDVSVTELRAHLSDWLDRARAGGEVVITERGIPIARLAALDSTDTLERLTAEGVIGKATAQRPVAAGRPRPRPQRPVSDRVSDQRR

3hryA

0.19

0.09

0.45

1.04

wdPPAS

---------------------------------------------------------------MQSINFRTARGNLSEVLNNVEAGEEVEITRRGREPAVIVSKATFEAYKKAALDAEFASLFDTLDSTN--------------------

3hryA

0.24

0.11

0.45

1.30

dPPAS2

---------------------------------------------------------------MQSINFRTARGNLSEVLNNVEAGEEVEITRRGREPAVIV---SKATFEAYKKAALDAEFASLFDTLDSTN-----------------

2odkD

0.25

0.09

0.34

1.16

dPPAS2

---------------------------------------------------------------HHVWPVQDAKARFSEFLDACITEGPQIVSRRGAEEAVLV---PIGEWRRLQAAA---------------------------------

3g5oA

0.16

0.08

0.49

1.14

dPPAS2

--------------------------------------------------------------LMRILPISTIKGKLNEFVDAVSSQDQITITKNGAPAAVLVGADEWESLQETLYW---------------LAQPGIRESIAEADADIAS

3bniA

0.15

0.14

0.96

0.69

MUSTER

ADLGYDALSTRAVAL-DV-PIG--SVYRFFGNKRQMADALAQRNLERY-AERVTERLTEAGDGGWRGALDTVLDEYLAMKRTAPGFSLIVAERLTELLSGYLGRRPDDDLRRVFLV-AVETADTLVQLAFRVAPDGDEKIIEEARELLRA

3hryA

0.24

0.11

0.45

0.74

dPPAS

---------------------------------------------------------------MQSINFRTARGNLSEVLNNVEAGEEVEITRRGREPAVIV---SKATFEAYKKAALDAEFASLFDTLDSTN-----------------

2odkD

0.22

0.07

0.34

0.99

wdPPAS

---------------------------------------------------------------HHVWPVQDAKARFSEFLDACITEGPQIVSRRGAEEAVLVPIGEWRRLQAAA------------------------------------

3bniA

0.15

0.95

0.73

wMUSTER

ADLGYDALSTRAVAL-DV-PIG--SVYRFFGNKRQMADALAQRNLERY-AERVTERLTEAGDGGWRGALDTVLDEYLAMKRTAPGFSLIDVAER-ELLSGYLGRRPDDDLRRVFLV-AVETADTLVQLAFRVAPDGDEKIIEEARELLRA

2odkD

0.25

0.09

0.34

0.75

wPPAS

---------------------------------------------------------------HHVWPVQDAKARFSEFLDACITEGPQIVSRRGAEEAVLVPI---GEWRRLQAAA---------------------------------

2a6qA

0.20

0.10

0.50

0.84

dPPAS2

------------------------------------------------------------GPHMRTISYSEARQNLSATMMKAVEDAPILITRQNGEACVLMSLEEYNSLEETAYL---------------LRSPANARRLMDSIDSLKS

(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=-1.97

Estimated TM-score = 0.48±0.15

Estimated RMSD = 9.1±4.6Å

Download Model 2

C-score=-4.01

Download Model 3

C-score=-4.38

Download Model 4

C-score=-4.17

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	3bniA	0.920	1.18	0.130	0.973
2	2f07A	0.725	3.31	0.097	0.960
3	1vi0A	0.725	3.12	0.057	0.933
4	5d1rA	0.722	3.14	0.123	0.973
5	2nx4A	0.716	3.22	0.049	0.933
6	3lwjA	0.714	3.02	0.057	0.933
7	4ichA	0.714	3.02	0.099	0.920
8	2hytA	0.712	2.85	0.085	0.927
9	2y2zA	0.711	3.16	0.086	0.927
10	3mnlA	0.708	3.02	0.155	0.947

(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	0.07	4	3pm1A	ET	Rep, Mult	48,76,80,86,92,120,123
2	0.07	4	1jt0A	QNA	Rep, Mult	9,10,23,27,32,33
3	0.05	3	3aqtB	RCO	Rep, Mult	53,69,72,73,76,97,98,101,119
4	0.05	3	1jt0C	QNA	Rep, Mult	76,119,120,121,122,125,126
5	0.03	2	1rkwA	PNT	Rep, Mult	44,47,48,52,72,76,79,80,83,98,119,122,123
6	0.02	1	3dc7B	MG	Rep, Mult	142,143
7	0.02	1	3lxvN	CO3	Rep, Mult	84,86
8	0.02	1	2i5jB	GLC	Rep, Mult	53,71
9	0.02	1	1j79B	NCD	Rep, Mult	129,136
10	0.02	1	4dlmA	ZN	Rep, Mult	77,126
11	0.02	1	2ivzA	CA	Rep, Mult	66,67
12	0.02	1	3d6aA	MG	Rep, Mult	109,110
13	0.02	1	1efkA	NAD	Rep, Mult	81,82
14	0.02	1	1c1yB	CA	Rep, Mult	86,88
15	0.02	1	3c9iE	XE	Rep, Mult	89,104
16	0.02	1	1ovrC	MN	Rep, Mult	67,71
17	0.02	1	3leeD	B65	Rep, Mult	66,70,73,74,77,80,81,141,145
18	0.02	1	3zqlB	QNA	Rep, Mult	22,24,25,28,29

	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	2fhbA	0.496	5.00	0.083	0.873	3.2.1.41	NA
2	0.060	1kwgA	0.493	4.73	0.078	0.813	3.2.1.23	71
3	0.060	1uokA	0.515	4.69	0.036	0.840	3.2.1.10	NA
4	0.060	2qllA	0.509	4.28	0.044	0.800	2.4.1.1	73
5	0.060	1ahpA	0.526	4.03	0.059	0.807	2.4.1.1	NA
6	0.060	2iz1B	0.493	4.39	0.062	0.760	1.1.1.44	NA
7	0.060	2gfiA	0.487	4.85	0.063	0.840	3.1.3.8	NA
8	0.060	1fa9A	0.519	4.22	0.051	0.820	2.4.1.1	NA
9	0.060	1rboB	0.486	3.78	0.075	0.693	4.1.1.39	NA
10	0.060	1yewB	0.511	3.83	0.024	0.733	1.14.13.25	72
11	0.060	1e1yA	0.416	5.38	0.015	0.793	2.4.1.1	NA
12	0.060	1fa2A	0.486	4.85	0.043	0.807	3.2.1.2	NA
13	0.060	2c4mC	0.517	4.12	0.029	0.793	2.4.1.1	73
14	0.060	1svdA	0.478	4.07	0.083	0.700	4.1.1.39	NA
15	0.060	2weiA	0.359	5.12	0.021	0.653	2.7.1.17	123
16	0.060	3ikmD	0.489	4.76	0.086	0.760	2.7.7.7	NA
17	0.060	2fhcA	0.489	5.11	0.049	0.840	3.2.1.41	NA
18	0.060	1s46A	0.477	5.37	0.079	0.880	2.4.1.4	51
19	0.060	2zf5Y	0.481	4.71	0.074	0.793	2.7.1.30	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	0.31	0.920	1.18	0.13	0.97	3bniA	GO:0003677 GO:0006351 GO:0006355
1	0.23	0.712	2.97	0.13	0.95	2qibA	GO:0003677 GO:0003700 GO:0006351 GO:0006355
2	0.21	0.697	3.16	0.12	0.92	3b6aA	GO:0003677 GO:0006351 GO:0006355 GO:0045892 GO:0046677
3	0.18	0.697	3.20	0.12	0.93	2genA	GO:0003677 GO:0003700 GO:0006351 GO:0006355
4	0.16	0.708	3.02	0.15	0.95	3mnlA	GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0042803
5	0.15	0.705	3.18	0.08	0.96	3c07A	GO:0003677 GO:0006351 GO:0006355
6	0.14	0.659	3.14	0.11	0.90	4hkuA	GO:0003677 GO:0006351 GO:0006355
7	0.14	0.749	3.04	0.06	0.96	3whcA	GO:0003677 GO:0005737 GO:0006351 GO:0006355 GO:0006629 GO:0006631 GO:0016042
8	0.12	0.717	2.87	0.13	0.93	3bjbB	GO:0003677 GO:0006351 GO:0006355
9	0.12	0.671	3.66	0.08	0.95	3zqgA	GO:0003677 GO:0006351 GO:0006355 GO:0045892 GO:0046677 GO:0046872
10	0.12	0.623	3.36	0.09	0.85	3vuqC	GO:0003677 GO:0006351 GO:0006355
11	0.12	0.691	3.33	0.08	0.94	4yzeA	GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0045892
12	0.12	0.679	3.09	0.08	0.90	3htaA	GO:0003677 GO:0006351 GO:0006355
13	0.11	0.711	3.08	0.09	0.93	2hxoA	GO:0003677 GO:0006351 GO:0006355 GO:0045892
14	0.11	0.647	3.63	0.08	0.95	3bhqA	GO:0003677 GO:0006351 GO:0006355
15	0.11	0.710	3.33	0.09	0.95	3bqyA	GO:0003677 GO:0006351 GO:0006355 GO:0045892 GO:0046677
16	0.11	0.678	3.55	0.05	0.97	2id6A	GO:0003677 GO:0006351 GO:0006355
17	0.11	0.701	3.28	0.10	0.95	3lhqA	GO:0003677 GO:0003700 GO:0006351 GO:0006355
18	0.10	0.683	3.21	0.14	0.93	5d18A	GO:0003677 GO:0006351 GO:0006355
19	0.10	0.698	3.26	0.11	0.95	4auxA	GO:0003677 GO:0006351 GO:0006355 GO:0045892 GO:0046677 GO:0046872
20	0.10	0.690	3.14	0.09	0.94	1sgmA	GO:0003677 GO:0006351 GO:0006355
21	0.10	0.686	3.30	0.09	0.95	3on4A	GO:0003677 GO:0006351 GO:0006355
22	0.10	0.691	3.38	0.06	0.94	2vprA	GO:0003677 GO:0006351 GO:0006355 GO:0045892 GO:0046677 GO:0046872
23	0.10	0.660	3.46	0.09	0.91	4pxiB	GO:0003677 GO:0006351 GO:0006355
24	0.09	0.604	4.02	0.07	0.93	2oerB	GO:0003677 GO:0006351 GO:0006355
25	0.08	0.659	3.52	0.07	0.91	1z0xA	GO:0003677 GO:0006351 GO:0006355 GO:0045892 GO:0046677
26	0.07	0.653	3.05	0.12	0.89	4jl3C	GO:0003677 GO:0006351 GO:0006355
27	0.07	0.647	3.61	0.08	0.93	2eh3A	GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0046872
28	0.07	0.668	3.35	0.07	0.89	3b81A	GO:0003677 GO:0006351 GO:0006355
29	0.07	0.664	3.49	0.08	0.91	3zqfA	GO:0003677 GO:0006351 GO:0006355 GO:0045892 GO:0046677 GO:0046872
30	0.07	0.647	3.15	0.07	0.89	2dg8B	GO:0003677 GO:0006351 GO:0006355
31	0.07	0.662	3.31	0.09	0.88	3vp5A	GO:0003677 GO:0006351 GO:0006355 GO:0046872
32	0.07	0.631	3.89	0.06	0.93	3vprA	GO:0003677 GO:0006351 GO:0006355 GO:0042802
33	0.07	0.649	3.63	0.12	0.93	3f1bA	GO:0003677 GO:0006351 GO:0006355
34	0.07	0.644	3.47	0.09	0.93	2hyjA	GO:0003677 GO:0003700 GO:0006351 GO:0006355
35	0.07	0.653	3.42	0.09	0.91	2zcnD	GO:0003677 GO:0006351 GO:0006355
36	0.07	0.676	3.11	0.12	0.92	3qbmA	GO:0003677 GO:0003700 GO:0006351 GO:0006355
37	0.07	0.665	3.16	0.12	0.93	5d1wD	GO:0003677 GO:0006351 GO:0006355
38	0.07	0.668	3.54	0.08	0.93	3p9tA	GO:0003677 GO:0006351 GO:0006355
39	0.07	0.621	3.56	0.10	0.89	3t6nA	GO:0003677 GO:0003700 GO:0006351 GO:0006355
40	0.07	0.597	3.93	0.07	0.91	2np3B	GO:0003677 GO:0006351 GO:0006355
41	0.07	0.620	3.48	0.05	0.87	4aciB	GO:0000287 GO:0003677 GO:0006351 GO:0006355 GO:0046872
42	0.07	0.659	3.34	0.13	0.92	3dcfA	GO:0003677 GO:0006351 GO:0006355
43	0.07	0.641	3.82	0.11	0.93	3he0C	GO:0003677 GO:0006351 GO:0006355
44	0.07	0.609	3.69	0.07	0.89	3geuA	GO:0003677 GO:0006351 GO:0006355
45	0.07	0.618	4.14	0.09	0.93	3colA	GO:0003677 GO:0006351 GO:0006355
46	0.07	0.641	3.68	0.09	0.91	4me9A	GO:0003677 GO:0006351 GO:0006355
47	0.07	0.571	3.42	0.16	0.79	2qwtA	GO:0003677 GO:0006351 GO:0006355
48	0.07	0.629	3.92	0.09	0.93	2fbqA	GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0044212 GO:0045893 GO:0050714
49	0.07	0.601	3.86	0.09	0.92	2dg7A	GO:0003677 GO:0006351 GO:0006355
50	0.07	0.618	3.99	0.10	0.94	3himB	GO:0003677 GO:0006351 GO:0006355
51	0.07	0.596	4.31	0.06	0.90	2ibdA	GO:0003677 GO:0006351 GO:0006355
52	0.07	0.597	3.53	0.09	0.84	2qkoB	GO:0003677 GO:0006351 GO:0006355
53	0.07	0.618	4.16	0.08	0.95	3nrgA	GO:0003677 GO:0003700 GO:0006351 GO:0006355

Consensus prediction of GO terms

Molecular Function	GO:0003700	GO:1990837	GO:0044212	GO:0042802	GO:0046983
GO-Score	0.47	0.31	0.31	0.31	0.31
Biological Processes	GO:0006355	GO:0010629	GO:1903507	GO:0042221	GO:2000113
GO-Score	0.71	0.42	0.42	0.42	0.42
Cellular Component	GO:0044444
GO-Score	0.31

(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 Rv3181c

[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]