D-I-TASSER Q96EE3-D3

D-I-TASSER results for Q96EE3-D3

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

Input Sequence in FASTA format

>Q96EE3 (88 residues)
QFDNHNSQVWRVSWNITGTVLASSGDDGCVRLWKANYMDNWKCTGILKGNGSPVNGSSQQ
GTSNPSLGSTIPSLQNSLNGSSAGRKHS

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| QFDNHNSQVWRVSWNITGTVLASSGDDGCVRLWKANYMDNWKCTGILKGNGSPVNGSSQQGTSNPSLGSTIPSLQNSLNGSSAGRKHS
Prediction	CCCCCCCCSSSSSSCCCCCSSSSSCCCCSSSSSSCCCCCCSSSSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	9788878668989869999899972999199972258997699999975898755433367777644456776544322345555579
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| QFDNHNSQVWRVSWNITGTVLASSGDDGCVRLWKANYMDNWKCTGILKGNGSPVNGSSQQGTSNPSLGSTIPSLQNSLNGSSAGRKHS
Prediction	8376274402302124533200012444302013343754142213041574435545444444443455345454445445444658
	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

CCCCCCCCSSSSSSCCCCCSSSSSCCCCSSSSSSCCCCCCSSSSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
QFDNHNSQVWRVSWNITGTVLASSGDDGCVRLWKANYMDNWKCTGILKGNGSPVNGSSQQGTSNPSLGSTIPSLQNSLNGSSAGRKHS

4zovA

0.21

0.18

5.80

1.33

DEthreader

YFDKHTDSVFAIGHHPNLPLVCTGGGDNLAHLWTSHS-QPPKFAGTLTGYGESVISCSFTEGGF-LVTAKV--LV--HM---GQKGG-

5nnzB3

0.14

4.62

1.86

SPARKS-K

--RGHTAEIVCLSFNPQSTLVATGSMDTTAKLWDI---QNGEEVYTLRGHSAEIISLSFNTSGDRIITGSFDHTVVVWDADTGRKVNI

6jp6A1

0.12

0.10

3.65

0.34

MapAlign

VGWSHTARIWNLMFFDNDSKLISVSEDCTCRVWNIINVAELSISNVYEVHLKSIWGVDVKDDEMIAVTSGNDGRLKLI----------

6jp6A

0.11

4.07

0.23

CEthreader

VGWSHTARIWNLMFFDNDSKLISVSEDCTCRVWNIINVAELSISNVYEVHLKSIWGVDVKDDEMIAVTSGNDGRLKLIDLLQLKRHGD

2h9lA

0.20

0.19

6.17

1.13

MUSTER

TISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDV---SSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWD-VKTGKCLK

3dm0A

0.18

0.17

5.57

0.63

HHsearch

RLTGHSHFVEDVVLSSDGQFALSGSWDGELRLWDL---AAGVSTRRFVGHTKDVLSVAFSLDNRQIVSASRDRTIKLWNTLECKEGHR

4zovA1

0.20

0.19

6.17

1.24

FFAS-3D

YFDKHTDSVFAIGHHPNLPLVCTGGGDNLAHLWTSHS-QPPKFAGTLTGYGESVISCSFTSEGGFLVTADMSGKVLVHMGQKGGA---

6yleA1

0.07

2.82

0.43

EigenThreader

LCIDHTLPVTDFQVSSQTDTLFTVSQDATIRCYDLSLIGSPVLLAFTTPY--SIKSIVLDPADRACYIGTAEGCFSLNLLVQRLYAMG

5l8eA

0.11

4.07

1.38

CNFpred

VEKYNRNGVNALQLDPALNRLFTAGRDSIIRIWSVNQHKQDPYIASMEHHTDWVNDIVLCCNGKTLISASSDTTVKVWNAHKGFCMST

4zovA1

0.21

0.18

5.80

1.33

DEthreader

YFDKHTDSVFAIGHHPNLPLVCTGGGDNLAHLWTSHS-QPPKFAGTLTGYGESVISCSFTEGGF-LVTAKV--LV--HM---GQKGG-

(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	0.7673

(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	4wjsA	0.92	0.79	0.224	0.966	model1_4wjsA.pdb.gz
2	5mzhA	0.92	0.80	0.129	0.966	model1_5mzhA.pdb.gz
3	6f3tA2	0.92	0.83	0.165	0.966	model1_6f3tA2.pdb.gz
4	5nnzB	0.91	0.85	0.141	0.966	model1_5nnzB.pdb.gz
5	1vyhT	0.91	0.88	0.165	0.966	model1_1vyhT.pdb.gz
6	5nuvA	0.91	1.12	0.195	0.989	model1_5nuvA.pdb.gz
7	5yzvA	0.91	0.81	0.167	0.955	model1_5yzvA.pdb.gz
8	3jctx	0.91	0.90	0.129	0.966	model1_3jctx.pdb.gz
9	4j87A	0.91	1.22	0.149	0.989	model1_4j87A.pdb.gz
10	5vh9B	0.91	1.35	0.080	1.000	model1_5vh9B.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:0043167	0.43	ion binding
GO:0000989	0.40	transcription factor activity, transcription factor binding
GO:0098772	0.39	molecular function regulator
GO:0030695	0.38	GTPase regulator activity
GO:1901363	0.36	heterocyclic compound binding
GO:0097159	0.36	organic cyclic compound binding
GO:0044877	0.36	macromolecular complex binding
GO:0043168	0.35	anion binding
GO:0032403	0.35	protein complex binding
GO:0019899	0.35	enzyme binding
GO:0001076	0.35	transcription factor activity, RNA polymerase II transcription factor 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:0009987	0.93	cellular process
GO:0016043	0.85	cellular component organization
GO:0051179	0.84	localization
GO:0051234	0.83	establishment of localization
GO:0051641	0.78	cellular localization
GO:0051649	0.77	establishment of localization in cell
GO:0006996	0.66	organelle organization
GO:0022402	0.64	cell cycle process
GO:1903047	0.61	mitotic cell cycle process
GO:0006997	0.57	nucleus organization
GO:0051315	0.56	attachment of mitotic spindle microtubules to kinetochore
GO:0007080	0.56	mitotic metaphase plate congression
GO:0006999	0.56	nuclear pore organization

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:0044446	0.95	intracellular organelle part
GO:0043234	0.94	protein complex
GO:0044428	0.85	nuclear part
GO:0043229	0.84	intracellular organelle
GO:0031080	0.69	nuclear pore outer ring
GO:0044427	0.68	chromosomal part
GO:0043232	0.67	intracellular non-membrane-bounded organelle
GO:0000776	0.65	kinetochore
GO:0044444	0.55	cytoplasmic part

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	1v04A	0.785	1.99	0.081	0.977	3.1.1.2 3.1.8.1	NA
2	0.060	1jofA	0.818	1.87	0.102	1.000	5.5.1.5	NA
3	0.060	1madH	0.726	2.33	0.081	0.977	1.4.99.3	18,35,63
4	0.060	2ebsB	0.705	2.64	0.048	0.955	3.2.1.150	NA
5	0.060	2jkbA	0.712	2.55	0.058	0.977	3.2.1.18 4.2.2.15	NA

	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	0.09	1omw3	0.903	1.01	0.153	0.966	0.47	III	complex1.pdb.gz	6,8,10,26,27,29,48,49,50,52,53,55,71
2	0.05	2xl2A	0.843	1.54	0.212	0.966	0.75	III	complex2.pdb.gz	16,17,19,20,59,61,81
3	0.04	1a0rB	0.898	1.05	0.153	0.966	0.43	FAR	complex3.pdb.gz	54,68,70,72,74

	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.