I-TASSER results

Input Sequence in FASTA format

>protein (162 residues)
MTLRLEQIYQDVILDHYKHPQHRGLREPFGAQVYHVNPICGDEVTLRVALSEDGTRVTDV
SYDGQGCSISQAATSVLTEQVIGQRVPRALNIVDAFTEMVSSRGTVPGDEDVLGDGVAFA
GVAKYPARVKCALLGWMAFKDALAQASEAFEEVTDERNQRTG

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MTLRLEQIYQDVILDHYKHPQHRGLREPFGAQVYHVNPICGDEVTLRVALSEDGTRVTDVSYDGQGCSISQAATSVLTEQVIGQRVPRALNIVDAFTEMVSSRGTVPGDEDVLGDGVAFAGVAKYPARVKCALLGWMAFKDALAQASEAFEEVTDERNQRTG
Prediction	CCCCHHHHHHHHHHHHHHCCCCCCCCCCCCEEEEEHCCCCCEEEEEEEEEHCCCCEEEEEEEEHCCCHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHCHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCC
Conf.Score	998599999999999985999998888998799986789995999999997799979999999657578899999999998699999999999999999996699975677888999987766598546667779999999999999877666556655689
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MTLRLEQIYQDVILDHYKHPQHRGLREPFGAQVYHVNPICGDEVTLRVALSEDGTRVTDVSYDGQGCSISQAATSVLTEQVIGQRVPRALNIVDAFTEMVSSRGTVPGDEDVLGDGVAFAGVAKYPARVKCALLGWMAFKDALAQASEAFEEVTDERNQRTG
Prediction	755534610352023005416332414545142444443112302020204546430440213041112010002300420463416303501630351057555367446314313014405523221100210150034006515664664555666658
	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                 160

                   |                   |                   |                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCCHHHHHHHHHHHHHHCCCCCCCCCCCCEEEEEHCCCCCEEEEEEEEEHCCCCEEEEEEEEHCCCHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHCHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCC
MTLRLEQIYQDVILDHYKHPQHRGLREPFGAQVYHVNPICGDEVTLRVALSEDGTRVTDVSYDGQGCSISQAATSVLTEQVIGQRVPRALNIVDAFTEMVSSRGTVPGDEDVLGDGVAFAGVAKYPARVKCALLGWMAFKDALAQASEAFEEVTDERNQRTG

2qq4A

0.41

0.35

0.85

3.48

MUSTER

MSV-LDELYREILLDHYQSPRNFGVLPQATKQAGGMNPSCGDQVEVMVLLEG--DTIADIRFQGQGCAISTASASLMTEAVKGKKVAEALELSRKFQAMVVEGAPPD---PTLGDLLALQGVAKLPARVKCATLAWHALEEALR------------------

2qq4A

0.41

0.35

0.85

3.17

dPPAS

MSV-LDELYREILLDHYQSPRNFGVLPQATKQAGGMNPSCGDQVEVMVLLEG--DTIADIRFQGQGCAISTASASLMTEAVKGKKVAEALELSRKFQAMVVEGAPPD---PTLGDLLALQGVAKLPARVKCATLAWHALEEALR------------------

2qq4A

0.41

0.35

0.85

4.82

wdPPAS

MSV-LDELYREILLDHYQSPRNFGVLPQATKQAGGMNPSCGDQVEVMVLLEG--DTIADIRFQGQGCAISTASASLMTEAVKGKKVAEALELSRKFQAMVVEGAPPD---PTLGDLLALQGVAKLPARVKCATLAWHALEEALR------------------

2qq4A

0.41

0.35

0.84

3.33

wMUSTER

V---LDELYREILLDHYQSPRNFGVLPQATKQAGGMNPSCGDQVEVMVLLEG--DTIADIRFQGQGCAISTASASLMTEAVKGKKVAEALELSRKFQAMVVEG---APPDPTLGDLLALQGVAKLPARVKCATLAWHALEEALR------------------

1xjsA

0.36

0.32

0.90

5.41

wPPAS

MSFNLDTLYRQVIMDHYKNPRNKGVLNDS-IVVDMNNPTCGDRIRLTMKLDG--DIVEDAKFEGEGCSISMASASMMTQAIKGKDIETALSMSKIFSDMMQGKEYDD--SIDLGDIEALQGVSKFPARIKCATLSWKALEKGVAKEEGGN------------

2qq4A

0.41

0.35

0.85

6.18

dPPAS2

MSV-LDELYREILLDHYQSPRNFGVLPQATKQAGGMNPSCGDQVEVMVLLEG--DTIADIRFQGQGCAISTASASLMTEAVKGKKVAEALELSRKFQAMVVEGAPPD---PTLGDLLALQGVAKLPARVKCATLAWHALEEALR------------------

2qq4A

0.41

0.35

0.85

4.44

PPAS

MSV-LDELYREILLDHYQSPRNFGVLPQATKQAGGMNPSCGDQVEVMVLLEG--DTIADIRFQGQGCAISTASASLMTEAVKGKKVAEALELSRKFQAMVVEGAPPD---PTLGDLLALQGVAKLPARVKCATLAWHALEEALR------------------

2qq4A

0.41

0.35

0.85

4.56

Env-PPAS

MSV-LDELYREILLDHYQSPRNFGVLPQATKQAGGMNPSCGDQVEVMVLLEG--DTIADIRFQGQGCAISTASASLMTEAVKGKKVAEALELSRKFQAMVVEGAPPD---PTLGDLLALQGVAKLPARVKCATLAWHALEEALR------------------

1su0B

0.39

0.33

0.84

3.38

MUSTER

----LNHLYMAVVADHSKRPHHHGQLDGVE-AVQLNNPTCGDVISLTVKFDE--DKIEDIAFAGNGCTISTASSSMMTDAVIGKSKEEALALADIFSEMVQGQE--NPAQKELGEAELLAGVAKFPQRIKCSTLAWNALKEAIKR-----------------

1su0B

0.40

0.33

0.84

3.15

dPPAS

----LNHLYMAVVADHSKRPHHHGQLDGVE-AVQLNNPTCGDVISLTVKFDE--DKIEDIAFAGNGCTISTASSSMMTDAVIGKSKEEALALADIFSEMVQ--GQENPAQKELGEAELLAGVAKFPQRIKCSTLAWNALKEAIKR-----------------

(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=0.36

Estimated TM-score = 0.76±0.10

Estimated RMSD = 4.2±2.8Å

Download Model 2

C-score=-0.52

Download Model 3

C-score=-2.43

Download Model 4

C-score=-0.50

Download Model 5

C-score=-1.67

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	2qq4A	0.838	0.62	0.406	0.852
2	1su0B	0.780	1.47	0.382	0.840
3	2z7eB	0.683	2.51	0.213	0.784
4	4eb5C	0.667	2.30	0.227	0.759
5	1xjsA	0.646	3.46	0.288	0.864
6	1wfzA	0.610	2.52	0.228	0.716
7	1wloA	0.580	3.18	0.098	0.759
8	1ni7A	0.541	3.52	0.129	0.741
9	1mzgA	0.538	3.69	0.118	0.747
10	1q48A	0.533	2.83	0.192	0.654

(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	0.95	27	1wfzA	ZN	Rep, Mult	40,42,67,130,131
2	0.02	1	2z7eA	FES	Rep, Mult	7,14
3	0.02	1	3lvl2	III	Rep, Mult	17,18,20,23,25,43,63,64,65,66,67,68,128
4	0.02	1	2ckjC	FES	Rep, Mult	41,42,43,65,66,68,74

	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	2f9qA	0.449	4.32	0.035	0.673	1.14.14.1	74,119
2	0.060	3ictA	0.462	3.89	0.062	0.648	1.8.1.14	127
3	0.060	3c6gB	0.446	4.23	0.041	0.667	1.14.13.15	NA
4	0.060	1dgjA	0.462	4.81	0.082	0.747	1.2.-.-	26
5	0.060	3e6iA	0.449	4.25	0.062	0.673	1.14.13.-	74,75
6	0.060	1n63B	0.464	4.47	0.026	0.698	1.2.99.2	NA
7	0.060	2p2wA	0.450	4.57	0.027	0.716	2.3.3.-	NA
8	0.060	1zmcD	0.447	3.53	0.114	0.593	1.8.1.4	NA
9	0.060	1fo4A	0.496	4.04	0.076	0.728	1.17.1.4	NA
10	0.060	1n1hA	0.519	4.05	0.048	0.753	2.7.7.48	NA
11	0.060	1e1hD	0.238	5.11	0.048	0.395	3.4.24.69	128
12	0.060	1vlbA	0.455	3.97	0.065	0.642	1.2.99.7	80
13	0.060	3l8kA	0.447	3.41	0.074	0.586	1.8.1.4	NA
14	0.060	2r7oA	0.460	4.28	0.042	0.685	2.7.7.48	NA
15	0.060	1dxlC	0.446	3.53	0.071	0.593	1.8.1.4	NA
16	0.060	2qaeA	0.445	3.44	0.071	0.586	1.8.1.4	NA
17	0.060	1dxlA	0.444	3.23	0.080	0.574	1.8.1.4	NA
18	0.060	1e1hC	0.286	5.38	0.030	0.500	3.4.24.69	77,79
19	0.060	1w36C	0.445	3.91	0.054	0.654	3.1.11.5	82

(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	0.63	0.838	0.62	0.41	0.85	2qq4A	GO:0005506 GO:0016226 GO:0046872 GO:0051536
1	0.57	0.780	1.47	0.38	0.84	1su0B	GO:0005506 GO:0016226 GO:0046872 GO:0051536
2	0.42	0.683	2.51	0.21	0.78	2z7eB	GO:0005506 GO:0005737 GO:0006879 GO:0008198 GO:0016226 GO:0036455 GO:0044571 GO:0046872 GO:0051536 GO:0051537 GO:0051539 GO:0097428
3	0.41	0.610	2.52	0.23	0.72	1wfzA	GO:0005506 GO:0005737 GO:0005739 GO:0005759 GO:0005829 GO:0006879 GO:0008198 GO:0016226 GO:0032947 GO:0036455 GO:0044571 GO:0046872 GO:0051536 GO:0051537 GO:0051539 GO:0097428
4	0.36	0.533	2.83	0.19	0.65	1q48A	GO:0005506 GO:0005737 GO:0006879 GO:0008198 GO:0016226 GO:0036455 GO:0044571 GO:0046872 GO:0051536 GO:0051537 GO:0051539 GO:0097428
5	0.29	0.636	3.47	0.29	0.85	2azhA	GO:0005506 GO:0005737 GO:0006879 GO:0008198 GO:0016226 GO:0016740 GO:0036455 GO:0044571 GO:0046872 GO:0051536 GO:0051537 GO:0051539 GO:0097428
6	0.27	0.667	2.30	0.23	0.76	4eb5C	GO:0005506 GO:0016226 GO:0046872 GO:0051536 GO:0051537
7	0.20	0.546	2.72	0.18	0.67	2kqkA	GO:0005506 GO:0005829 GO:0006879 GO:0008198 GO:0016226 GO:0036455 GO:0042802 GO:0044571 GO:0051536 GO:0051537 GO:0051539 GO:0097428
8	0.06	0.324	5.88	0.04	0.64	2i5bA	GO:0000166 GO:0005524 GO:0008478 GO:0008972 GO:0009228 GO:0016301 GO:0016310 GO:0016740 GO:0046872
9	0.06	0.292	5.58	0.04	0.54	1ub0A	GO:0000166 GO:0005524 GO:0008972 GO:0009228 GO:0016301 GO:0016310 GO:0016740
10	0.06	0.303	5.17	0.05	0.53	2ifgA	GO:0000166 GO:0000186 GO:0001934 GO:0004672 GO:0004713 GO:0004714 GO:0005004 GO:0005030 GO:0005166 GO:0005524 GO:0005737 GO:0005768 GO:0005769 GO:0005770 GO:0005886 GO:0005887 GO:0006468 GO:0007018 GO:0007169 GO:0007275 GO:0007399 GO:0007411 GO:0007568 GO:0007611 GO:0007623 GO:0008285 GO:0009314 GO:0009986 GO:0010465 GO:0010623 GO:0010976 GO:0014823 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0018108 GO:0019233 GO:0019900 GO:0021553 GO:0030154 GO:0030183 GO:0030424 GO:0030425 GO:0031410 GO:0031667 GO:0031901 GO:0031902 GO:0035094 GO:0038180 GO:0042490 GO:0042493 GO:0042803 GO:0043025 GO:0043068 GO:0043121 GO:0043234 GO:0043235 GO:0043524 GO:0043547 GO:0045471 GO:0045766 GO:0046579 GO:0046777 GO:0048011 GO:0048013 GO:0048015 GO:0048406 GO:0048485 GO:0048678 GO:0050965 GO:0050966 GO:0051092 GO:0051599 GO:0051602 GO:0051965 GO:0051968 GO:0060009 GO:0060384 GO:0060385 GO:0061368 GO:0070374 GO:0071316 GO:0071363 GO:1901215 GO:1990090
11	0.06	0.271	3.37	0.01	0.36	1uujD	GO:0000132 GO:0000226 GO:0000235 GO:0000776 GO:0001667 GO:0001675 GO:0001764 GO:0001961 GO:0005634 GO:0005635 GO:0005737 GO:0005813 GO:0005815 GO:0005819 GO:0005829 GO:0005856 GO:0005871 GO:0005874 GO:0005875 GO:0005938 GO:0006629 GO:0006810 GO:0007017 GO:0007049 GO:0007067 GO:0007097 GO:0007268 GO:0007275 GO:0007399 GO:0007405 GO:0007420 GO:0007611 GO:0008017 GO:0008090 GO:0008344 GO:0009306 GO:0010977 GO:0015630 GO:0016020 GO:0016042 GO:0016477 GO:0017145 GO:0019226 GO:0021540 GO:0021766 GO:0021819 GO:0021895 GO:0021987 GO:0030036 GO:0030154 GO:0030424 GO:0030426 GO:0031023 GO:0031252 GO:0031512 GO:0031965 GO:0031982 GO:0032403 GO:0032420 GO:0036035 GO:0040019 GO:0042249 GO:0042803 GO:0043005 GO:0043025 GO:0043087 GO:0043622 GO:0045502 GO:0045505 GO:0045773 GO:0045931 GO:0046329 GO:0047496 GO:0048471 GO:0048854 GO:0050885 GO:0051081 GO:0051130 GO:0051219 GO:0051301 GO:0051660 GO:0051661 GO:0060117 GO:0061003 GO:0070062 GO:0070507 GO:0090102 GO:0090176 GO:1904115 GO:2000574
12	0.06	0.289	3.51	0.14	0.39	1yxrA	GO:0000166 GO:0000815 GO:0000920 GO:0000922 GO:0005524 GO:0005634 GO:0005737 GO:0005764 GO:0005768 GO:0005769 GO:0005770 GO:0005774 GO:0005813 GO:0005829 GO:0005886 GO:0006810 GO:0006900 GO:0006914 GO:0006997 GO:0007033 GO:0007049 GO:0007080 GO:0008022 GO:0008568 GO:0009838 GO:0015031 GO:0016020 GO:0016192 GO:0016197 GO:0016787 GO:0016887 GO:0019058 GO:0019076 GO:0019904 GO:0030496 GO:0031122 GO:0031902 GO:0032367 GO:0032466 GO:0032880 GO:0034058 GO:0036258 GO:0039702 GO:0042623 GO:0043162 GO:0048471 GO:0051301 GO:0061738 GO:0070062 GO:0072319 GO:0090543 GO:0090611 GO:1902188 GO:1903076 GO:1903543 GO:1903774 GO:1903902 GO:1904896 GO:1904903
13	0.06	0.234	4.81	0.03	0.38	2mztA	GO:0000166 GO:0003676 GO:0003723 GO:0005634 GO:0005737 GO:0016973 GO:0071028
14	0.06	0.222	5.08	0.05	0.38	1js2A	GO:0009055 GO:0019646 GO:0042597 GO:0046872 GO:0051536 GO:0051539 GO:0055114
15	0.06	0.217	4.72	0.03	0.35	3hipA	GO:0009055 GO:0019646 GO:0042597 GO:0046872 GO:0051536 GO:0051539 GO:0055114
16	0.06	0.197	3.58	0.02	0.27	2rvcA	GO:0000166 GO:0003723 GO:0003725 GO:0003726 GO:0004672 GO:0004674 GO:0005524 GO:0006468 GO:0008285 GO:0009615 GO:0009636 GO:0010998 GO:0016301 GO:0016310 GO:0042981 GO:0045071 GO:0045087
17	0.06	0.233	4.02	0.05	0.35	1k0vA	GO:0005507 GO:0005737 GO:0006825 GO:0030001 GO:0046872
18	0.06	0.224	3.21	0.05	0.29	4v3pLv	GO:0003735 GO:0005622 GO:0005840 GO:0006414 GO:0030529

Consensus prediction of GO terms

Molecular Function	GO:0036455	GO:0051539	GO:0008198	GO:0051537	GO:0032947
GO-Score	0.78	0.78	0.78	0.78	0.41
Biological Processes	GO:0097428	GO:0044571	GO:0006879
GO-Score	0.78	0.78	0.78
Cellular Component	GO:0005759	GO:0005829
GO-Score	0.41	0.41

(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 Rv1465

[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]