D-I-TASSER Q96RG2-D3

D-I-TASSER results for Q96RG2-D3

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

Input Sequence in FASTA format

>Q96RG2 (98 residues)
VFCTISGLITLLPDGTIHGINHSFALTLFGYGKTELLGKNITFLIPGFYSYMDLAYNSSL
QLPDLASCLDVGNESGCGERTLDPWQGQDPAEGGQDPR

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| VFCTISGLITLLPDGTIHGINHSFALTLFGYGKTELLGKNITFLIPGFYSYMDLAYNSSLQLPDLASCLDVGNESGCGERTLDPWQGQDPAEGGQDPR
Prediction	CCCCCCSSSSSCCCCCSSSCCHHHHHHHHCCCHHHHCCCCHHHHCCCHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	94234247998499838854717899981888588549844431663442034135777778886541003676777755566655655466677899
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| VFCTISGLITLLPDGTIHGINHSFALTLFGYGKTELLGKNITFLIPGFYSYMDLAYNSSLQLPDLASCLDVGNESGCGERTLDPWQGQDPAEGGQDPR
Prediction	74341411010244230431444113213425465126440330024125424335554341452654464456654564555445524346537648
	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

CCCCCCSSSSSCCCCCSSSCCHHHHHHHHCCCHHHHCCCCHHHHCCCHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
VFCTISGLITLLPDGTIHGINHSFALTLFGYGKTELLGKNITFLIPGFYSYMDLAYNSSLQLPDLASCLDVGNESGCGERTLDPWQGQDPAEGGQDPR

1s67L

0.15

0.14

4.81

1.17

DEthreader

LEQNMMGAVLINENDEVMFFN-PAAEKLWGYKREEVIGNNIDMLIPRLRPAHPEYIRHNREGGRVEGMSRLQLEKKDSKIWTRFALSKVS----AEGK

4zp4A2

0.15

0.14

4.82

2.23

SPARKS-K

---PTEFISRHNIEGIFTFVDHR-CVATVGYQPQELLGKNIVEFCHPEDQQLLRDSFQQVVKLKGVLSVMFRFRSKTREWLWMRTSSFTFQNPYSDEI

1x0oA

0.17

0.16

5.39

0.61

MapAlign

VCQPTEFISRHNIEGIFTFVDH-RCVATVGYQPQELLGKNIVEFCHEDQQLLRDSFQQVVKLKGQVLSVMFRFRSKNQEWLWMRTSSFTFQNPYSDE-

1x0oA

0.16

5.40

0.46

CEthreader

VCQPTEFISRHNIEGIFTFVDHR-CVATVGYQPQELLGKNIVEFCHPEQQLLRDSFQQVVKLKGQVLSVMFRFRSKNQEWLWMRTSSFTFQNPYSDEI

5iu1A

0.14

0.13

4.54

1.62

MUSTER

--FESQPCVSIDLRGNITSWN-RAAEQLYQFKEGEVMGRNLVDLIPPNAKTAALDTIMRVGQ-GEVWIGQFSCVRRDNAILNTVVTQKPILDDDQKIS

6hmjA

0.18

0.17

5.67

1.53

HHsearch

AHDASVAITVADPDQPLVYANPA-FERLTGYAAAEVLGRNCRFLQAESGDPHERSAIRSAIANGDAVTTLIRNFRQDGHAFWNEFHLSPVRNAGRVTH

1ew0A

0.20

0.19

6.19

1.19

FFAS-3D

LDTVPDATVVSATDGTIVSFNAA-AVRQFGYAEEEVIGQNLRILMPEPYRHEHDGYLQRYMATGEKRIIGIDRVRKDGSTFPMKLAVGEMRSGGE---

4m4xA

0.06

2.62

0.88

EigenThreader

LQALNGFVLVVTADALVFYASS-TIQDYLGFQQSDVIHQSVYELIHTEDRAEFQRQLHWALASFMERCFRCRLRCLLGFLAMNFQGRLKGQNLPP--Q

4zp4A

0.15

0.14

4.82

1.29

CNFpred

---PTEFISRHNIEGIFTFVDH-RCVATVGYQPQELLGKNIVEFCHPEDQQLLRDSFQQVVKLGQVLSVMFRFRSKTREWLWMRTSSFTFQNPYSDEI

1ew0A

0.19

0.18

5.92

1.17

DEthreader

LDTVPDATVVSATDGTIVSFN-AAAVRQFGYAEEEVIGQNLRILMPEYRHEHDGYLQRYMATGEKIIDRVVSGQRDGSTFPMKLAVGEMRS---GGER

(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	0.7053

(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	6e3sA	0.87	1.31	0.144	0.949	model1_6e3sA.pdb.gz
2	1x0oA	0.86	1.59	0.144	0.969	model1_1x0oA.pdb.gz
3	3h82A	0.85	1.47	0.144	0.959	model1_3h82A.pdb.gz
4	4f3lB	0.85	1.80	0.093	0.959	model1_4f3lB.pdb.gz
5	3lyxA	0.84	1.82	0.124	0.990	model1_3lyxA.pdb.gz
6	5f5yA	0.83	1.52	0.076	0.939	model1_5f5yA.pdb.gz
7	4dj3A	0.83	1.99	0.134	0.969	model1_4dj3A.pdb.gz
8	4dj2A	0.83	1.76	0.124	0.959	model1_4dj2A.pdb.gz
9	3gdiA	0.83	2.13	0.113	0.980	model1_3gdiA.pdb.gz
10	4zp4B2	0.82	2.16	0.168	0.969	model1_4zp4B2.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	1.00	catalytic activity
GO:0004674	0.91	protein serine/threonine kinase activity
GO:0035091	0.82	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:0050794	1.00	regulation of cellular process
GO:0009987	0.96	cellular process
GO:0044238	0.95	primary metabolic process
GO:0044237	0.95	cellular metabolic process
GO:0043170	0.95	macromolecule metabolic process
GO:0044260	0.94	cellular macromolecule metabolic process
GO:0080090	0.92	regulation of primary metabolic process
GO:0031323	0.92	regulation of cellular metabolic process
GO:0010906	0.91	regulation of glucose metabolic process
GO:0006468	0.91	protein phosphorylation
GO:0060255	0.84	regulation of macromolecule metabolic process
GO:2000112	0.83	regulation of cellular macromolecule biosynthetic process
GO:0065008	0.83	regulation of biological quality
GO:0048523	0.83	negative regulation of cellular process
GO:0009892	0.83	negative regulation of metabolic process
GO:2000505	0.82	regulation of energy homeostasis
GO:0070092	0.82	regulation of glucagon secretion
GO:0046777	0.82	protein autophosphorylation
GO:0045719	0.82	negative regulation of glycogen biosynthetic process
GO:0043576	0.82	regulation of respiratory gaseous exchange
GO:0051171	0.51	regulation of nitrogen compound metabolic process
GO:0048518	0.51	positive regulation of biological process
GO:0010468	0.51	regulation of gene expression
GO:0048522	0.50	positive regulation of 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:0044424	1.00	intracellular part
GO:0043226	0.96	organelle
GO:0005634	0.95	nucleus
GO:0044444	0.94	cytoplasmic part
GO:0005737	0.91	cytoplasm
GO:0005794	0.82	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	0.245	2gj3A	0.808	1.99	0.188	0.980	2.7.13.3	17,31,39
2	0.205	2vlgD	0.764	2.27	0.114	0.898	2.7.13.3	31
3	0.164	3fc7B	0.640	2.51	0.163	0.847	2.7.13.3	7,25
4	0.119	3eehA	0.769	1.97	0.138	0.929	2.7.13.3	21,30
5	0.060	1xj6B	0.710	2.74	0.176	0.918	2.7.13.3	9,28

	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:

Click to view	Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
	1	0.55	2pdtB	0.750	2.39	0.204	0.949	0.84	FAD	complex1.pdb.gz	9,11,15,40,41,42,44,45,53,56,57,60,73,83,85,87
	2	0.27	1s67L	0.741	2.28	0.191	0.959	0.82	UUU	complex2.pdb.gz	9,11,29,41,44,45,46,49,53,56,57,60,86

	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.