D-I-TASSER Q9H6E5-D2

D-I-TASSER results for Q9H6E5-D2

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

Input Sequence in FASTA format

>Q9H6E5 (239 residues)
PDSHQLAKALAEAADVGAQMIKLVGLRENRLALHNSRFLSLCSELDGRVRPLVYTLRCWA
QGRGLSGSGPLLSNYALTLLVIYFLQTRDPPVLPTVSQLTQKAGEGEQVEVDGWDCSFPR
DASRLEPSINVEPLSSLLAQFFSCVSCWDLRGSLLSLREGQALPVAGGLPSNLWEGLRLG
PLNLQDPFDLSHNVAANVTSRVAGRLQNCCRAAANYCRSLQYQRRSSRGRDWGLLPLLQ

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| PDSHQLAKALAEAADVGAQMIKLVGLRENRLALHNSRFLSLCSELDGRVRPLVYTLRCWAQGRGLSGSGPLLSNYALTLLVIYFLQTRDPPVLPTVSQLTQKAGEGEQVEVDGWDCSFPRDASRLEPSINVEPLSSLLAQFFSCVSCWDLRGSLLSLREGQALPVAGGLPSNLWEGLRLGPLNLQDPFDLSHNVAANVTSRVAGRLQNCCRAAANYCRSLQYQRRSSRGRDWGLLPLLQ
Prediction	CCCCCSSSSSSCCCCCCSSSSSCCCCCCCHHHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHCCCCCCCCCCHHHHHHHHHHHHHHCCCCCCCHHHHHHHCCCCCCCSSSCCSSCCCCCCHHHCCCCCCCCCHHHHHHHHHHHHHHCCCCCCSSSSSCCCSSSCCCCCCCCCCCCCCCCCSSSSCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCHHHHHC
Confidence	99976589864467984247821465455799999999999998585589999999999999199999999675999999999998269642201898621258744335558232566556552676686659999999999984112154158851495265131011123445676515997899888877678799999999999999999999524244424589875556519
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| PDSHQLAKALAEAADVGAQMIKLVGLRENRLALHNSRFLSLCSELDGRVRPLVYTLRCWAQGRGLSGSGPLLSNYALTLLVIYFLQTRDPPVLPTVSQLTQKAGEGEQVEVDGWDCSFPRDASRLEPSINVEPLSSLLAQFFSCVSCWDLRGSLLSLREGQALPVAGGLPSNLWEGLRLGPLNLQDPFDLSHNVAANVTSRVAGRLQNCCRAAANYCRSLQYQRRSSRGRDWGLLPLLQ
Prediction	86342001021642704120122343441220020030022004104203200000020044244454422011000000000001325441142044024325554323144130332441641445424430230011002000413154210003434314365434442253332210000002336311023034610430250043015105536354654644411013128
	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                 100                 120                 140                 160                 180                 200                 220

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCSSSSSSCCCCCCSSSSSCCCCCCCHHHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHCCCCCCCCCCHHHHHHHHHHHHHHCCCCCCCHHHHHHHCCCCCCCSSSCCSSCCCCCCHHHCCCCCCCCCHHHHHHHHHHHHHHCCCCCCSSSSSCCCSSSCCCCCCCCCCCCCCCCCSSSSCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCHHHHHC
PDSHQLAKALAEAADVGAQMIKLVGLRENRLALHNSRFLSLCSELDGRVRPLVYTLRCWAQGRGLSGSGPLLSNYALTLLVIYFLQTRDPPVLPTVSQLTQKAGEGEQVEVDGWDCSFPRDASRLEPSINVEPLSSLLAQFFSCVSCWDLRGSLLSLREGQALPVAGGLPSNLWEGLRLGPLNLQDPFDLSHNVAANVTSRVAGRLQNCCRAAANYCRSLQYQRRSSRGRDWGLLPLLQ

5wu1A

0.84

0.82

23.12

1.33

DEthreader

QFLVGILRVYRVFAHRP-GLHGDVS-LSNRLALHNSRFLSLASELDGRVRPLVYTLRAWAQGRGLSGSGPLLSNYALTLLVIYFLQTRDPPVLPTVSQLTQKAGEGEQVEVDGWDCSFPRDASRLEPSINVEPLSSLLAQFFSAVSSWDLRGSLLSLREGQALPVAGGLSNLWEGLRL-GPLNLQDPFDLSHNVAANVTSRVAGRLQNCCRAAANYARSLQYQRR-SR-RDWGLLPLLQ

5wu1A3

0.98

0.86

24.04

2.72

SPARKS-K

-----------------------------RLALHNSRFLSLASELDGRVRPLVYTLRAWAQGRGLSGSGPLLSNYALTLLVIYFLQTRDPPVLPTVSQLTQKAGEGEQVEVDGWDCSFPRDASRLEPSINVEPLSSLLAQFFSAVSSWDLRGSLLSLREGQALPVAGGLPSNLWEGLRLGPLNLQDPFDLSHNVAANVTSRVAGRLQNCCRAAANYARSLQYQRRSSRGRDWGLLPLLQ

5wu1A

0.79

22.35

1.45

MapAlign

EGAAMLELVGSILRAHRPSGLHGDVSLSNRLALHNSRFLSLASELDGRVRPLVYTLRAWAQGRGLSGSGPLLSNYALTLLVIYFLQTRDPPVLPTVSQLTQKAGEGEQVEVDGWDCSFPRDASRLEPSINVEPLSSLLAQFFSAVSSWDLRGSLLSLREGQALPVAGGLPSNLWEGLRLGPLNLQDPFDLSHNVAANVTSRVAGRLQNCCRAAANYARQYQRRSSRGRDWGLLPLLQP-

5wu1A

0.87

24.38

1.02

CEthreader

CVPGVYRVQTVPSARRPVVKFAHRPSLSNRLALHNSRFLSLASELDGRVRPLVYTLRAWAQGRGLSGSGPLLSNYALTLLVIYFLQTRDPPVLPTVSQLTQKAGEGEQVEVDGWDCSFPRDASRLEPSINVEPLSSLLAQFFSAVSSWDLRGSLLSLREGQALPVAGGLPSNLWEGLRLGPLNLQDPFDLSHNVAANVTSRVAGRLQNCCRAAANYARSLQYQRRSSRGRDWGLLPLLQ

5wu1A

0.87

24.38

1.86

MUSTER

AMLELVGSILRGCVPRPVVKFAHRPSLSNRLALHNSRFLSLASELDGRVRPLVYTLRAWAQGRGLSGSGPLLSNYALTLLVIYFLQTRDPPVLPTVSQLTQKAGEGEQVEVDGWDCSFPRDASRLEPSINVEPLSSLLAQFFSAVSSWDLRGSLLSLREGQALPVAGGLPSNLWEGLRLGPLNLQDPFDLSHNVAANVTSRVAGRLQNCCRAAANYARSLQYQRRSSRGRDWGLLPLLQ

5wu1A

0.88

24.72

2.76

HHsearch

AMLELVGSILRGCARRPVVKFGDVSL-SNRLALHNSRFLSLASELDGRVRPLVYTLRAWAQGRGLSGSGPLLSNYALTLLVIYFLQTRDPPVLPTVSQLTQKAGEGEQVEVDGWDCSFPRDASRLEPSINVEPLSSLLAQFFSAVSSWDLRGSLLSLREGQALPVAGGLPSNLWEGLRLGPLNLQDPFDLSHNVAANVTSRVAGRLQNCCRAAANYARSLQYQRRSSRGRDWGLLPLLQ

5wu1A3

0.98

0.85

23.92

2.80

FFAS-3D

------------------------------LALHNSRFLSLASELDGRVRPLVYTLRAWAQGRGLSGSGPLLSNYALTLLVIYFLQTRDPPVLPTVSQLTQKAGEGEQVEVDGWDCSFPRDASRLEPSINVEPLSSLLAQFFSAVSSWDLRGSLLSLREGQALPVAGGLPSNLWEGLRLGPLNLQDPFDLSHNVAANVTSRVAGRLQNCCRAAANYARSLQYQRRSSRGRDWGLLPLLQ

5wu1A

0.78

22.01

1.92

EigenThreader

AAMLELVGSILRGCVPGVYRVQTVPRPSGRLALHNSRFLSLASELDGRVRPLVYTLRAWAQGRGLSGSGPLLSNYALTLLVIYFLQTRDPPVLPTVSQLTQKAGEGEQVEVDGWDCSFPRDASRLEPSINVEPLSSLLAQFFSAVSSWDLRGSLLSLR-EGQALPVAGGLPSNLWEGLRLGLNLQDPFDLSHNVAANVTSRVAGRLQNCCRAAANYARSLQYQRRSSRGRDWGLLPLLQ

5wu5A

0.88

24.72

2.46

CNFpred

AMLELVGSILRGCV-RPVVKFCHGDVSLNRLALHNSRFLSLCSELDGRVRPLVYTLRCWAQGRGLSGSGPLLSNYALTLLVIYFLQTRDPPVLPTVSQLTQKAGEGEQVEVDGWDCSFPRDASRLEPSINVEPLSSLLAQFFSAVSSWDLRGSLLSLREGQALPVAGGLPSNLWEGLRLGPLNLQDPFDLSHNVAANVTSRVAGRLQNCCRAAANYCRSLQYQRRSSRGRDWGLLPLLQ

5a2vA

0.31

0.28

8.61

1.33

DEthreader

RALLIIGDLDGYSSVQ-KFSQCDLS-VSNSIAIRCSELLYIYGCLDPRVRALVFSLRCWARVHGLTNPGTWITNFSLTMMIMFFLQKRSPPIIPTLDQLKELADEKDKHVIGGYDCSFVSDLSKIKPTKNTETLDELLCDFFQYFGNFDFRKNSLNLRKGKEVNK---P--------ESSPLYIWNPFEQDLNISKNVNQPQLEKFVAMARESAWILQKE--DK--TQQMPWGLAAVLI

(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	0.8283

(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	5wu1A	0.97	0.98	0.878	0.992	model1_5wu1A.pdb.gz
2	5a2vA	0.88	2.13	0.311	0.954	model1_5a2vA.pdb.gz
3	4ep7A	0.82	2.42	0.282	0.920	model1_4ep7A.pdb.gz
4	6l3fA	0.79	2.38	0.255	0.887	model1_6l3fA.pdb.gz
5	6lbjA	0.78	2.77	0.225	0.900	model1_6lbjA.pdb.gz
6	5z4aA	0.78	2.67	0.214	0.879	model1_5z4aA.pdb.gz
7	6ywnA	0.77	2.89	0.263	0.887	model1_6ywnA.pdb.gz
8	3hiyA	0.76	2.88	0.127	0.887	model1_3hiyA.pdb.gz
9	2b51A	0.70	3.40	0.142	0.841	model1_2b51A.pdb.gz
10	3pq1A	0.60	1.85	0.306	0.657	model1_3pq1A.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:0016779	0.93	nucleotidyltransferase activity
GO:1901363	0.76	heterocyclic compound binding
GO:0097159	0.76	organic cyclic compound binding
GO:0004652	0.74	polynucleotide adenylyltransferase activity
GO:0003723	0.74	RNA binding
GO:0044822	0.71	poly(A) RNA binding
GO:0050265	0.68	RNA uridylyltransferase 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:0009987	1.00	cellular process
GO:0006139	0.97	nucleobase-containing compound metabolic process
GO:0016070	0.96	RNA metabolic process
GO:0006396	0.83	RNA processing
GO:0031123	0.81	RNA 3'-end processing
GO:0016071	0.80	mRNA metabolic process
GO:0043631	0.78	RNA polyadenylation
GO:0031124	0.65	mRNA 3'-end processing
GO:0006378	0.62	mRNA polyadenylation
GO:0008334	0.54	histone mRNA metabolic process
GO:0034660	0.52	ncRNA metabolic process
GO:0071044	0.51	histone mRNA catabolic process
GO:0034470	0.51	ncRNA processing
GO:0090305	0.50	nucleic acid phosphodiester bond hydrolysis

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:0044444	1.00	cytoplasmic part
GO:0043229	0.90	intracellular organelle
GO:0044428	0.66	nuclear part
GO:0043232	0.64	intracellular non-membrane-bounded organelle
GO:0043227	0.60	membrane-bounded organelle
GO:0005730	0.59	nucleolus
GO:0043231	0.57	intracellular membrane-bounded organelle
GO:0032991	0.52	macromolecular complex
GO:0043234	0.50	protein complex

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	0.187	2q0cB	0.655	3.50	0.188	0.795	2.7.7.52	NA
2	0.172	2nomB	0.622	3.35	0.185	0.741	2.7.7.52	NA
3	0.158	2q0eA	0.676	3.29	0.192	0.803	2.7.7.52	NA
4	0.060	2e1qA	0.375	5.93	0.043	0.653	1.17.3.2 1.17.1.4	NA
5	0.060	3e9iA	0.392	5.70	0.046	0.648	6.1.1.6	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	0.03	3hiyA	0.787	2.58	0.131	0.895	0.13	UTP	complex1.pdb.gz	47,49,87,95,128
2	0.02	1tfwD	0.565	2.43	0.182	0.644	0.22	RQA	complex2.pdb.gz	36,67,68,69,196,197
3	0.01	1xvgA	0.433	5.40	0.077	0.678	0.29	BRJ	complex3.pdb.gz	48,51,52,81,135
4	0.01	1xvbA	0.430	5.44	0.082	0.678	0.17	BHL	complex4.pdb.gz	47,48,51
5	0.01	2avu2	0.128	2.82	0.103	0.151	0.15	III	complex5.pdb.gz	220,221,223,225,234,235,236

	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, Qiqige Wuyun, Yang Li, Quancheng Liu, Xiaogen Zhou, Yiheng Zhu, P. Lydia Freddolino, Yang Zhang. Integrating deep learning potentials with I-TASSER for single- and multi-domain protein structure prediction. Submitted. 2023.