D-I-TASSER Q96RG2-D2

D-I-TASSER results for Q96RG2-D2

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

Input Sequence in FASTA format

>Q96RG2 (93 residues)
ADGHAAVVFGTVVDIISRSGEKIPVSVWMKRMRQERRLCCVVVLEPVERVSTWVAFQSDG
TVTSCDSLFAHLHGYVSGEDVAGQHITDLIPSV

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| ADGHAAVVFGTVVDIISRSGEKIPVSVWMKRMRQERRLCCVVVLEPVERVSTWVAFQSDGTVTSCDSLFAHLHGYVSGEDVAGQHITDLIPSV
Prediction	CCCCSSSSSCSSSSSSSCCCCSSSSSSSSSSSCCCCCSSSSSSSSSSSSSSSSSSSCCCCSSSSSCHHHHHHHCCCCHHHHCCCSHHHHCCCC
Confidence	997289983328999935998899999999751589627999998778999999993796399964467677588885664694389854689
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| ADGHAAVVFGTVVDIISRSGEKIPVSVWMKRMRQERRLCCVVVLEPVERVSTWVAFQSDGTVTSCDSLFAHLHGYVSGEDVAGQHITDLIPSV
Prediction	863421123242130235665412010104315577421000002304432030204561312203530230242643551363404412466
	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 DeepPotential. 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

CCCCSSSSSCSSSSSSSCCCCSSSSSSSSSSSCCCCCSSSSSSSSSSSSSSSSSSSCCCCSSSSSCHHHHHHHCCCCHHHHCCCSHHHHCCCC
ADGHAAVVFGTVVDIISRSGEKIPVSVWMKRMRQERRLCCVVVLEPVERVSTWVAFQSDGTVTSCDSLFAHLHGYVSGEDVAGQHITDLIPSV

3ewkA

0.12

4.16

1.22

SPARKS-K

KDGTRYWVDSTIVPLMDNAGKPRQYISIRRDITEAQLARLKQAMDANSEM--ILLTDRAGRIIYANPALCRFSGMAE-GELLGQSPSILDSPL

6ph4B

0.09

3.29

1.66

HHsearch

KSGEAFWNRLHISPVHNANGRLQHFVSSQLDVTERSKDQLDYIVEVAN--IGFWTREFYSGKMTCSAECRRIYGFTP-DEPVHFDTLDLVVLE

3ewkA

0.12

4.18

1.26

CNFpred

KDGTRYWVDSTIVPLMDNAGKPRQYISIRRDITAQAEAQLARLKQAMDNSEMILLTDRAGRIIYANPALCRFSGMA-EGELLGQSPSILDSPL

4hh2A

0.22

0.15

4.76

1.00

DEthreader

LIDPAV--------------------------GDELSENLAR-LYH-EGVDGIVFSDADGTIRGANEAFLNMTDSSSLAAIRGRSIADFLART

4hh2A

0.13

4.44

0.99

SPARKS-K

ATESLARLLVVPRVFRAAG--ERLLLCQIDPAGDELSENLARLYHEGVD--GIVFSDADGTIRGANEAFLNMTDSSSLAAIRGRSIADFLARG

4hh2A

0.15

5.05

0.66

MapAlign

SEGLEPGSVAVELNHIDPRSFEF-PIRYILHRLPADRSILNLARLYHEGVDGIVFSDADGTIRGANEAFLNMTDSSSLAAIRGRSIADFLARG

4hh2A

0.11

3.88

0.59

CEthreader

ARRSQKRLLVVPRVFRAAGE--RLLLCQIDPADAVGDELSENLARLYHEGDGIVFSDADGTIRGANEAFLNMTDSSSLAAIRGRSIADFLARG

5fq1A2

0.26

0.17

5.31

0.99

MUSTER

----------------------------SPEEIGLLYQEKQAILEAIRE--GIVAINQEGTIT-VNQTALKLLGYDNERNVLGTPILQLIPHS

6hmjA

0.14

0.13

4.41

1.52

HHsearch

AEAEPRPAMTTLTAL----TRVRAVTGVITDLSDRVRRILTRAAHDAS--VAITVADPDQPLVYANPAFERLTGYAA-AEVLGRNCRFLQAES

3ewkA

0.12

4.17

0.91

FFAS-3D

KDGTRYWVDSTIVPLMDNAGKPRQYISIRRDITAQKEAEAQLARAMDANSEMILLTDRAGRIIYANPALCRFSGMAE-GELLGQSPSILDSP-

(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	0.3981

(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 DeepPotential, 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	2hzgA	0.53	4.16	0.034	0.914	model1_2hzgA.pdb.gz
2	2gl5A1	0.51	4.35	0.081	0.914	model1_2gl5A1.pdb.gz
3	3mkcA	0.50	4.32	0.057	0.925	model1_3mkcA.pdb.gz
4	2ox4C1	0.50	4.32	0.071	0.892	model1_2ox4C1.pdb.gz
5	2o56A1	0.50	4.39	0.081	0.914	model1_2o56A1.pdb.gz
6	2qb6A	0.50	3.91	0.048	0.828	model1_2qb6A.pdb.gz
7	2ggeD	0.50	4.47	0.093	0.914	model1_2ggeD.pdb.gz
8	2eb0B2	0.49	4.08	0.105	0.850	model1_2eb0B2.pdb.gz
9	2oo6A	0.49	4.22	0.060	0.882	model1_2oo6A.pdb.gz
10	2nqlA1	0.43	4.37	0.071	0.850	model1_2nqlA1.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:0004674	1.00	protein serine/threonine kinase activity
GO:0035091	0.84	phosphatidylinositol binding

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:0010906	1.00	regulation of glucose metabolic process
GO:0006468	1.00	protein phosphorylation
GO:0060255	0.86	regulation of macromolecule metabolic process
GO:2000112	0.85	regulation of cellular macromolecule biosynthetic process
GO:0048519	0.85	negative regulation of biological process
GO:2000505	0.84	regulation of energy homeostasis
GO:0070092	0.84	regulation of glucagon secretion
GO:0046777	0.84	protein autophosphorylation
GO:0045719	0.84	negative regulation of glycogen biosynthetic process
GO:0043576	0.84	regulation of respiratory gaseous exchange
GO:0051171	0.50	regulation of nitrogen compound metabolic process
GO:0048518	0.50	positive regulation of biological process
GO:0010468	0.50	regulation of gene expression

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:0005737	1.00	cytoplasm
GO:0005634	1.00	nucleus
GO:0044444	0.88	cytoplasmic part
GO:0005794	0.84	Golgi apparatus

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	1warA	0.449	4.56	0.071	0.850	3.1.3.2	39
2	0.060	1wppA	0.488	3.79	0.083	0.839	3.6.1.1	NA
3	0.060	1nmtA	0.450	4.30	0.060	0.796	2.3.1.97	NA
4	0.060	2eb0B	0.491	3.99	0.047	0.871	3.6.1.1	84
5	0.060	2pa6B	0.468	3.81	0.033	0.806	4.2.1.11	58

	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	0.01	2wghB	0.479	4.31	0.066	0.871	0.66	DTP	complex1.pdb.gz	37,56,60
2	0.01	3hncA	0.468	4.55	0.097	0.914	0.41	TTP	complex2.pdb.gz	54,70,74,83
3	0.01	3r1rA	0.365	4.75	0.047	0.753	0.43	III	complex3.pdb.gz	70,71,72,73,74,75
4	0.01	6r1rA	0.480	4.46	0.077	0.892	0.41	III	complex4.pdb.gz	57,60,61,84
5	0.01	2r1rA	0.366	4.79	0.058	0.763	0.43	TTP	complex5.pdb.gz	40,41,42,60,82,85
6	0.01	2wghA	0.468	4.24	0.086	0.882	0.42	DTP	complex6.pdb.gz	29,40,41

	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.