I-TASSER results

I-TASSER results for job id Rv3901c

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

Input Sequence in FASTA format

>protein (149 residues)
MQAANRRSADTICGVTAPAPLPIPRTRSWPAIVVAAIAAVVAVAALIVALTNARPAATPA
TTSVPTYTAAQTAAAQRQLCDTYKLVAHAVPVDTNGSDKALARITLTNAAAILDNAAADP
ALDAKHRDAARASDRLPHNDRNGEWWHSS

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MQAANRRSADTICGVTAPAPLPIPRTRSWPAIVVAAIAAVVAVAALIVALTNARPAATPATTSVPTYTAAQTAAAQRQLCDTYKLVAHAVPVDTNGSDKALARITLTNAAAILDNAAADPALDAKHRDAARASDRLPHNDRNGEWWHSS
Prediction	CCCHHHCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHEEEHCCCCCHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHCCCCCCCCCCCCCCCC
Conf.Score	97555455554456788899899999986589999999998877787777668988889899998765889999999999999998753455458998556555667788998766556788865566667655688777788665679
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MQAANRRSADTICGVTAPAPLPIPRTRSWPAIVVAAIAAVVAVAALIVALTNARPAATPATTSVPTYTAAQTAAAQRQLCDTYKLVAHAVPVDTNGSDKALARITLTNAAAILDNAAADPALDAKHRDAARASDRLPHNDRNGEWWHSS
Prediction	76346554142114134244543645441110001231233332111110344444444644443424365344245411421412243142435264432141343311311443344442447446333356414466552623478
	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

CCCHHHCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHEEEHCCCCCHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHCCCCCCCCCCCCCCCC
MQAANRRSADTICGVTAPAPLPIPRTRSWPAIVVAAIAAVVAVAALIVALTNARPAATPATTSVPTYTAAQTAAAQRQLCDTYKLVAHAVPVDTNGSDKALARITLTNAAAILDNAAADPALDAKHRDAARASDRLPHNDRNGEWWHSS

4ke2A

0.18

1.00

0.69

MUSTER

IDPAARAAAAAAASKAAVTAADAAAAAATIAASAASVAAATAADDAAASIATIAASAAAKSIAAAAAMAAKDTAAAAASAAAAAVASAAKALETINVKAAYAAATTANTAAAAAAATATTAAAAAAAKATIDNAAAAKAAAVATAVSDA

2fd5A2

0.17

0.12

0.72

0.53

dPPAS

----------------------------DPGLSGKERRALAAAFYLSRKHRDAQVDAGCPLPATLAEVARLPEGFREVLSRHVEIMVTSLAESPEETDVALADLVLMIGGLALARALGPGELSDRVLRAAKQAVN--------------

1sj8A1

0.23

0.19

0.85

0.52

wdPPAS

MQAVQAAQAT----LDDFETLP-AASKAWKHEIHSQVDAITAGTASVVNLTAGDPAET-------DYTVTTISSNLTEMSRGVKLLAALLEDEGGNGRPLLQAAKGLAGAVSELLRSAQPASAEPRQNLLQAAGNV------GE-----

2q5tA3

0.18

0.14

0.80

0.68

wMUSTER

GNAMSALAAHRVCGVPLETLARSRKPRDLTDDLSCAYQAQNIVSLFVAT------ILFSHLDSVFTLNLDEQPEVAERLSDLRRINENN---------PGMVTQVLTVARQIYNDYVTHPGLTPEQTSAGAQAA---------------

3fz5C

0.27

0.23

0.87

0.61

wPPAS

---SNANP-DFSSGRT-LGLSSTPLKRDYAQRDWARIARQRG-------LTFRPPADHPHVALAATRAFYWIEAQPDAATAFAQRVFDLY---SDRLDEAVSRLGPEVGPEALLAGIADPALKEKIGEDAVARG-SP-WDREAEWW---

2fd5A2

0.16

0.11

0.71

0.56

dPPAS2

------------------------DPGLSGKERRALAAAFYLSRKHRDA----QVDAGCPLPATLAEVARLPEGFREVLSRHVEIMVTSLAESPEETDVALADLVLMIGGLALARALGPGELSDRVLRAAKQAN---------------

2rrlA

0.15

0.14

0.92

0.67

PPAS

-HASDDRATGPA---LTPLVVAAAATSA--KVEVDSPPAPVTHGAAMPTLSSATAQPLPVASAPVLSAPLGSHEWQQTFSQQVMLFTRQAQLRLHGQPHSHVRAALEAALPMLRTQLAESGIQLGQ------SSESFAGQQQSSSQQQS

3pqcA1

0.18

0.13

0.69

0.78

Env-PPAS

II----RDVELVKVARTPGDYPPP---LKGEVAFVGRSNV-GKSSLLNALFNRKIAFVSKT---PGKT---------RSINFYLVNSKYYFVDLPGYGYAVSKKERMLWKRLVEDYFKNWSLQ--------------------------

4fxgB1

0.11

1.00

0.67

MUSTER

NWLLSQQQADGSFQDPCPVLDRSMQGGLVGNDETVALTAFVTIALHHGLAVFQDEGAEPLKQRVEASISKANSFLGEKASGAHAAAITAYALSLTKAPVDLLGVAHNNLMAMAQETGDNLYWGSVTGSQSNAVSPTPAPRNPSDPMPQA

5cwiA2

0.14

0.11

0.77

0.53

dPPAS

-------------------------------ADIAKLCIKAASEAAEAASKAAELAQRHPDSQAARDAIKLASQAAEAVKLACELAQEHPNADIAKKCIKAASEAAEEASKAAEEAQRHPDSQKARDEIKEASQKAEEVKERCER----

(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=-4.02

Estimated TM-score = 0.28±0.09

Estimated RMSD = 14.3±3.8Å

Download Model 2

C-score=-4.01

Download Model 3

C-score=-4.08

Download Model 4

C-score=-4.47

Download Model 5

C-score=-4.74

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	2fd5A	0.702	1.91	0.145	0.778
2	4yzeA	0.601	3.07	0.083	0.772
3	3eupA	0.593	3.46	0.081	0.799
4	3lsjA	0.591	3.66	0.051	0.805
5	3rd3A	0.590	3.08	0.101	0.765
6	3dpjA	0.586	3.18	0.142	0.778
7	3on4A	0.585	2.92	0.110	0.752
8	2np5A	0.582	3.16	0.082	0.772
9	3e7qB	0.576	3.61	0.051	0.805
10	3qbmA	0.573	3.54	0.076	0.778

(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	0.08	4	3e5uC	3C4	Rep, Mult	106,109,110
2	0.08	4	3b6aD	ZCT	Rep, Mult	113,114
3	0.06	3	5f1jA	5TO	Rep, Mult	50,62,64,68,75,79,108,111,112,115
4	0.04	2	1t56A	DIO	Rep, Mult	45,79,83,107,108,111,112
5	0.04	2	3gipA	ZN	Rep, Mult	13,115,138
6	0.02	1	2ha7A	BCH	Rep, Mult	114,145
7	0.02	1	4apyA	EDO	Rep, Mult	98,100,101
8	0.02	1	1un9A	MG	Rep, Mult	119,123
9	0.02	1	3lw54	CLA	Rep, Mult	83,86
10	0.02	1	2z8xA	ZN	Rep, Mult	81,88
11	0.02	1	2np5C	NDS	Rep, Mult	68,69,71,75
12	0.02	1	2uxpA	CLM	Rep, Mult	42,82,86,104,107
13	0.02	1	3dhdA	POP	Rep, Mult	25,123
14	0.02	1	1jt0A	QNA	Rep, Mult	82,83,98,102,107
15	0.02	1	3e27A	MG	Rep, Mult	98,127

	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	1kewA	0.500	4.10	0.071	0.732	4.2.1.46	42
2	0.060	2hb6A	0.510	3.95	0.074	0.732	3.4.11.1	127
3	0.060	1hxhA	0.512	4.50	0.073	0.812	1.1.1.51	NA
4	0.060	1fa2A	0.503	5.01	0.043	0.879	3.2.1.2	NA
5	0.060	2ix6E	0.511	3.96	0.042	0.778	1.3.3.6	79
6	0.060	2hb6B	0.510	3.89	0.092	0.725	3.4.11.1	107,109,111,130
7	0.060	1ezfB	0.502	4.13	0.034	0.752	2.5.1.21	86
8	0.060	1i3kA	0.430	5.19	0.039	0.765	5.1.3.2	NA
9	0.060	3ii9C	0.511	4.24	0.074	0.805	1.3.99.7	NA
10	0.060	2vf4X	0.509	3.74	0.040	0.705	2.6.1.16	NA
11	0.060	1moqA	0.517	3.62	0.032	0.705	2.6.1.16	12
12	0.060	1a9yA	0.511	4.21	0.059	0.765	5.1.3.2	61
13	0.060	1escA	0.502	4.84	0.073	0.826	3.1.1.-	NA
14	0.060	1x1eA	0.500	4.27	0.041	0.785	1.1.1.125	NA
15	0.060	2ph3A	0.502	4.61	0.057	0.799	1.1.1.100	63
16	0.060	1keuA	0.497	4.11	0.080	0.732	4.2.1.46	51
17	0.060	2jifA	0.509	4.04	0.074	0.785	1.3.99.-	NA
18	0.060	1zmoA	0.503	4.35	0.094	0.812	4.5.-.-	NA
19	0.060	2ix6A	0.512	3.96	0.042	0.778	1.3.3.6	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	0.26	0.597	3.08	0.07	0.79	2np5A	GO:0003677 GO:0006351 GO:0006355
1	0.24	0.702	1.91	0.14	0.78	2fd5A	GO:0003677 GO:0003700 GO:0006351 GO:0006355
2	0.19	0.590	3.46	0.10	0.81	5h9tH	GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0051051
3	0.16	0.565	3.86	0.09	0.81	3g7rB	GO:0003677 GO:0003700 GO:0006351 GO:0006355
4	0.10	0.570	3.39	0.07	0.79	4ichA	GO:0003677 GO:0006351 GO:0006355
5	0.07	0.558	3.58	0.04	0.81	3vibC	GO:0003677 GO:0006351 GO:0006355
6	0.07	0.576	3.61	0.05	0.81	3e7qB	GO:0003677 GO:0003700 GO:0006351 GO:0006355
7	0.07	0.605	2.75	0.12	0.77	3dpjA	GO:0003677 GO:0006351 GO:0006355
8	0.07	0.601	3.07	0.08	0.77	4yzeA	GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0045892
9	0.07	0.552	3.82	0.07	0.83	2wuiA	GO:0003677 GO:0006351 GO:0006355
10	0.07	0.539	3.54	0.07	0.77	2hytA	GO:0003677 GO:0006351 GO:0006355
11	0.07	0.607	3.42	0.05	0.80	3qbmA	GO:0003677 GO:0003700 GO:0006351 GO:0006355
12	0.07	0.574	3.29	0.09	0.77	3on4A	GO:0003677 GO:0006351 GO:0006355
13	0.07	0.564	3.90	0.04	0.84	2uxhA	GO:0003677 GO:0006351 GO:0006355
14	0.07	0.572	3.88	0.05	0.83	3bcgA	GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0008144 GO:0042493 GO:0043565 GO:0045892
15	0.07	0.568	3.36	0.06	0.75	2g3bA	GO:0003677 GO:0006351 GO:0006355
16	0.07	0.570	3.71	0.06	0.83	3p9tA	GO:0003677 GO:0006351 GO:0006355
17	0.07	0.534	3.65	0.10	0.76	2dg8B	GO:0003677 GO:0006351 GO:0006355
18	0.07	0.593	3.46	0.08	0.80	3eupA	GO:0003677 GO:0006351 GO:0006355

Consensus prediction of GO terms

Molecular Function	GO:0003700	GO:0044212	GO:1990837
GO-Score	0.48	0.38	0.38
Biological Processes	GO:0006355	GO:0051049	GO:0048519
GO-Score	0.65	0.38	0.38
Cellular Component	GO:0044444
GO-Score	0.38

(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.