D-I-TASSER Q8TB22-D2

D-I-TASSER results for Q8TB22-D2

[Click result.zip to download all results on this page]

Input Sequence in FASTA format

>Q8TB22 (94 residues)
WTVKEVQQLLPEPVLGATEPLTSGQLLMKHYGLTEAGNISPSQDPKGELQGQNVLTVRYS
LELTAARFGLDVEAVRTLLNSGLEKLFQARKHRP

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| WTVKEVQQLLPEPVLGATEPLTSGQLLMKHYGLTEAGNISPSQDPKGELQGQNVLTVRYSLELTAARFGLDVEAVRTLLNSGLEKLFQARKHRP
Prediction	CCHHHHHHHHCCCCCCCCCCCHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCSSSSSCCCHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHCC
Confidence	9899999985741234557703899999994999888888767875434786144324999999999796999999999999999999997497
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| WTVKEVQQLLPEPVLGATEPLTSGQLLMKHYGLTEAGNISPSQDPKGELQGQNVLTVRYSLELTAARFGLDVEAVRTLLNSGLEKLFQARKHRP
Prediction	7447205710666455545444204001421404662226545444542443200224441640076271537404620550263037227738
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Contact, Hydrogen and Distance Map Used in D-I-TASSER simulation

Contact Map

Distance Map

Hydrogen bond networks

D-I-TASSER simulation is guided by the consensus contact map (left figure), distance map (middle figure) and Hydrogen bond network (right figure) derived based on confidence scores of AttentionPotential. In the contact, distance map and hydrogen bond networks, the axes mark the residue index along the sequence. For the contact map, each dot represents a residue pair with predicted contact, while for the distance map and hydrogen bond network, a color scale represents a distance of 1-20+ angstroms or a angle of 0-180 degree.

Top 10 threading templates used by D-I-TASSER

Rank

PDB
hit

ID1

ID2

Cov

Norm.
Zscore

Download
alignment

                  20                  40                  60                  80

                   |                   |                   |                   |

SS
Seq

CCHHHHHHHHCCCCCCCCCCCHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCSSSSSCCCHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHCC
WTVKEVQQLLPEPVLGATEPLTSGQLLMKHYGLTEAGNISPSQDPKGELQGQNVLTVRYSLELTAARFGLDVEAVRTLLNSGLEKLFQARKHRP

7k65A2

0.07

0.06

2.65

1.00

DEthreader

MA-LQASRVH-V-YM-YNRQ-WKLEHLCYKCLIITDGCWQEELIVGGHAL-QTMFQL-MTPKQMYEHFRWNEDRAAAILEAWQRTYVEVVHQSV

2w7nB

0.11

0.07

2.71

0.84

CEthreader

LTESQFQEAIQGLEV----GQQTIEIARGVL------------------------VDGKPQATFATSLGLTRGAVSQAVHRVWAAFEDKNLPEG

5tp4A1

0.12

0.10

3.38

0.65

EigenThreader

KASAQMALELERIVAGHAPRGLATI-----GQAG--IRNASRNT----IAGDVTFTVDL----RH----HDDAQVDAMERALRDACARVAAARG

2w7nB

0.15

0.10

3.22

0.57

FFAS-3D

-TESQFQEAIQ----GLEVGQQTIEIARGVL-----------------VDGK-------PQATFATSLGLTRGAVSQAVHRVWAAFEDK-----

2kpoA

0.11

0.10

3.44

0.69

SPARKS-K

KLIEEARKMAEKANLRTVKTEDELKKYLEEFR--------------KESQNIKVLILVSNAKELAQKMEISPDEAKRWIKEFSEEGGSLEHHHH

3mzyA

0.09

0.06

2.40

0.50

CNFpred

EEIEEFKKFSENNF-----SKFEKEVLTYLIRGY-------------------------SYREIATILSKNLKSIDNTIQRIRKKSEEWIKEEE

6d4hA1

0.05

0.04

2.07

1.00

DEthreader

MA-LQASRVHV-YMYNRQWK-LEHCYKSGELLIIT-PLWQEELIGGAAL--QTMFQL-MTPKQMYHFKGVNEDKAAAILEAWQRTYVEVVHQSV

2hoeA

0.09

3.22

0.61

MapAlign

ISPNCAY-VLG-IEVTRDEIAACL--IDAAAIDTERGIIIDPRNFPLSQIPLAWVENDADGAWILTGKGIGA--GVIAFGAAVHALENYLERV-

4cxfA2

0.22

0.15

4.69

0.60

MUSTER

LELARVASTLGK-------DTGSREVIVLTA-----------------IVGM-------SQPEAAAVLGLSVKAVEGRIGRARAKLSALLDADS

6wmrZ

0.18

0.13

4.17

0.61

HHsearch

NLREAIKELITGL------TEREAKVLMMRFGIGMNT--------------------DHTLEEVGKQFNVTRERIRQIEAKALRKLKHPSRSAF

(a)	ID1 is the number of template residues identical to query divided by number of aligned residues.
(b)	ID2 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 and is highlighted in bold.
(e)	Download alignment lists the threading program used to identify the template, and provide the 3D structure of aligned regions of threading templates (threading[1-10].pdb.gz).
(f)	Template residues identical to query sequence are highlighted in color.

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.7155

(a)

D-I-TASSER simulations generate a large ensemble of structural conformations, i.e. decoys. These decoys are clustered by SPICKER based on pairwise structure similarity to report up to five final models from the five largest clusters. Models are ranked in descending order of cluster size. If the simulations converge well, it is possible to have less than 5 models generated, which is usually an indication of good model quality.

(b)

The model confidence is quantitatified by estimated TM-score (eTM-score), calculated based on significance of threading template alignments, contact map satisfaction rate, mean absolute error between distance of model and distance of AttentionPotential, and convergence of D-I-TASSER simulations. eTM-score is typically in the range of [0, 1], with higher eTM-score signifies higher model confidence.

Proteins with similar structure

Top 10 structural analogs in PDB (as identified by TM-align)

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	Download Alignment
1	7k65A2	0.58	3.51	0.070	0.915	model1_7k65A2.pdb.gz
2	5azbA	0.55	3.88	0.065	0.904	model1_5azbA.pdb.gz
3	4av3A	0.54	4.06	0.032	0.968	model1_4av3A.pdb.gz
4	1s5jA	0.53	4.06	0.132	0.915	model1_1s5jA.pdb.gz
5	7by1A	0.52	3.96	0.091	0.925	model1_7by1A.pdb.gz
6	6w7iA	0.52	4.33	0.067	0.915	model1_6w7iA.pdb.gz
7	4lvqA	0.52	3.76	0.083	0.872	model1_4lvqA.pdb.gz
8	2ewgA1	0.52	4.49	0.044	0.936	model1_2ewgA1.pdb.gz
9	4a01A	0.52	4.07	0.067	0.904	model1_4a01A.pdb.gz
10	2f8zF1	0.50	4.17	0.060	0.862	model1_2f8zF1.pdb.gz

(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 Gene Ontology (GO) Terms

Molecular Function (MF)

GO term	Cscore^GO	Name
GO:0003824	0.50	catalytic activity
GO:0043169	0.41	cation binding
GO:1901363	0.37	heterocyclic compound binding
GO:0097159	0.37	organic cyclic compound binding
GO:0016787	0.35	hydrolase activity
GO:0022857	0.32	transmembrane transporter activity
GO:0016462	0.32	pyrophosphatase activity
GO:0015405	0.31	P-P-bond-hydrolysis-driven transmembrane transporter activity

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Molecular Function. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Biological Process (BP)

GO term	Cscore^GO	Name
GO:0044699	0.98	single-organism process
GO:0007283	0.97	spermatogenesis
GO:0009987	0.57	cellular process

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Biological Process. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Cellular Component (CC)

GO term	Cscore^GO	Name
GO:0043231	1.00	intracellular membrane-bounded organelle
GO:0044444	0.84	cytoplasmic part
GO:0009507	0.74	chloroplast

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Cellular Component. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Predicted Enzyme Commission (EC) Numbers

Top 5 enzyme homologs in PDB

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	EC Number	Predicted Active Site Residues
1	0.060	1hrdA	0.485	3.87	0.073	0.798	1.4.1.2	24
2	0.060	1bvuC	0.504	3.74	0.050	0.787	1.4.1.3	NA
3	0.060	2p0mA	0.494	4.23	0.108	0.851	1.13.11.33	30
4	0.060	3k92A	0.506	3.78	0.049	0.798	1.4.1.2	16,75
5	0.060	3npkA	0.482	4.14	0.091	0.883	2.5.1.10	71,83

	Click on the radio buttons to visualize predicted active site residues.
(a)	Cscore^EC is the confidence score for the Enzyme Commission (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.

Predicted Ligand Binding Sites

Template proteins with similar binding site:

Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
1	0.07	3etdB	0.514	3.77	0.063	0.798	0.22	GTP	complex1.pdb.gz	30,31,79
2	0.06	2i19A	0.405	4.59	0.118	0.798	0.18	1BY	complex2.pdb.gz	27,28,31,85
3	0.01	1yhmA	0.470	4.31	0.046	0.883	0.10	IPR	complex3.pdb.gz	33,36,55
4	0.01	3mvqA	0.507	3.55	0.049	0.787	0.11	NDP	complex4.pdb.gz	10,56,80
5	0.01	3etgE	0.511	3.50	0.063	0.777	0.10	NDP	complex5.pdb.gz	32,33,64
6	0.01	1yhmC	0.465	4.38	0.057	0.883	0.11	AHD	complex6.pdb.gz	34,37,49
7	0.01	3efqB	0.516	4.38	0.056	0.925	0.12	714	complex7.pdb.gz	32,35,50
8	0.01	3ibaA	0.469	4.33	0.046	0.883	0.13	ZOL	complex8.pdb.gz	26,30,69
9	0.01	3eteB	0.423	4.32	0.073	0.787	0.16	GTP	complex9.pdb.gz	23,26,27,30
10	0.01	3efqA	0.412	4.54	0.123	0.819	0.13	714	complex10.pdb.gz	30,32,33,37,86

	Click on the radio buttons to visualize predicted binding site and residues.
(a)	Cscore^LB is the confidence score of predicted binding site. Cscore^LB values range in between [0-1]; where a higher score indicates a more reliable ligand-binding site prediction.
(b)	BS-score is a measure of local similarity (sequence & structure) between template binding site and predicted binding site in the query structure. Based on large scale benchmarking analysis, we have observed that a BS-score >1 reflects a significant local match between the predicted and template binding site.
(c)	TM-score is a measure of global structural similarity between query and template protein.
(d)	RMSD^a the RMSD between residues that are structurally aligned by TM-align.
(e)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(f)	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.

[Click result.zip to download all results on this page]

References:
1.	Wei Zheng, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.