D-I-TASSER Q9HBK9-D1

D-I-TASSER results for Q9HBK9-D1

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

Input Sequence in FASTA format

>Q9HBK9 (134 residues)
MAALRDAEIQKDVQTYYGQVLKRSADLQTNGCVTTARPVPKHIREALQNVHEEVALRYYG
CGLVIPEHLENCWILDLGSGSGRDCYVLSQLVGEKGHVTGIDMTKGQVEVAEKYLDYHME
KYGFQASNVTFIHG

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MAALRDAEIQKDVQTYYGQVLKRSADLQTNGCVTTARPVPKHIREALQNVHEEVALRYYGCGLVIPEHLENCWILDLGSGSGRDCYVLSQLVGEKGHVTGIDMTKGQVEVAEKYLDYHMEKYGFQASNVTFIHG
Prediction	CCCCCHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCHHHHHHCCHHHHHHCCCCCCCCCCCCCCCSSSSSCCCCCHHHHHHHHHHCCCCSSSSSSCCHHHHHHHHHHHHHHHHHHCCCCCCSSSSCC
Confidence	98632799999999999999813456677766677544666568999855499998466888666657999699996799989999999996999879998299899999999999999982998888599619
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MAALRDAEIQKDVQTYYGQVLKRSADLQTNGCVTTARPVPKHIREALQNVHEEVALRYYGCGLVIPEHLENCWILDLGSGSGRDCYVLSQLVGEKGHVTGIDMTKGQVEVAEKYLDYHMEKYGFQASNVTFIHG
Prediction	87536575126304620451065375354412134554335234620451254034322212221340454220000012313101200430365130100133560052046315532752616353041258
	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

                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCHHHHHHCCHHHHHHCCCCCCCCCCCCCCCSSSSSCCCCCHHHHHHHHHHCCCCSSSSSSCCHHHHHHHHHHHHHHHHHHCCCCCCSSSSCC
MAALRDAEIQKDVQTYYGQVLKRSADLQTNGCVTTARPVPKHIREALQNVHEEVALRYYGCGLVIPEHLENCWILDLGSGSGRDCYVLSQLVGEKGHVTGIDMTKGQVEVAEKYLDYHMEKYGFQASNVTFIHG

3vc1A

0.13

0.11

3.87

1.17

DEthreader

-----ATPYQEDIARYWNNE-ARPVNLRLGDVD------SEYEKKVIAELHRLESAQAEFLMDHLG-QAGPDTLVDAGCGRGGSMVMAHRRFG--SRVEGVTLSAAQADFGNRRARE-L----RIDDHVRSRVC

5evjA1

0.49

0.36

10.40

1.10

SPARKS-K

-------------------------------------APPPAVRAALADVPTEVKEKFWGCGNPIPAGIEGLRVLDLGAGSGRDAYVAAKLVGEKGSVTGVDMTPAQLEVAISHADAYARDLGYGKSNMTFIQG

4pneA

0.20

0.18

5.72

0.63

MapAlign

---IPVAPTSQQVGQMYDLVTPLLNSVAGGPCAIHHGYWENDGR----ASWQQAADRL--TDLVAERTVGGVRLLDVGCGTGQPALRVARDN--AIQITGITVSQVQVAIAADCARE----RGL-SHRVDFSCV

4pneA

0.17

0.16

5.15

0.36

CEthreader

RSGIPVAPTSQQVGQMYDLVTPLLNSVAGGPCAIHHGYWENDGRA----SWQQAADRLTDLVAERTVLDGGVRLLDVGCGTGQPALRVARDNA--IQITGITVSQVQVAIAADCARERGLS-----HRVDFSCV

5evjA1

0.48

0.35

10.19

1.36

MUSTER

-------------------------------------APPPAVRAALADVPTEVKEKFWGCGNPIPAGIEGLRVLDLGAGSGRDAYVAAKLVGEKGSVTGVDMTPAQLEVAISHADAYARDKLYGKSNMTFIQG

3p7eA

0.49

0.35

10.19

0.74

HHsearch

--------------------------------------VPESHRKILADIADEVLEKFYGCGSTLPASLEGATVLDLGCGTGRDVYLASKLVGEHGKVIGVDMLDNQLEVARKYVEYHAEKFFPSRSNVRFLKG

5evjA1

0.49

0.36

10.40

1.48

FFAS-3D

-------------------------------------APPPAVRAALADVPTEVKEKFWGCGNPIPAGIEGLRVLDLGAGSGRDAYVAAKLVGEKGSVTGVDMTPAQLEVAISHADAYARDLGYGKSNMTFIQG

5wmmA

0.17

0.15

4.93

0.50

EigenThreader

GADEDSTEHVEKWRAIYDSMYDETATEIGNDFTGWKSSYTRD------NIPLSEMRRWRDSVVEEVRGLRARRILEIGVGSGLLLGPLAPEA---EAYWGTDFSLPVIERLEVQVGTDP----CLKEKVSLRCQ

5evjA

0.51

0.36

10.38

1.00

CNFpred

---------------------------------------PPAVRAALADVPTEVKEKFWGCGNPIPAGIEGLRVLDLGAGSGRDAYVAAKLVGEKGSVTGVDMTPAQLEVAISHADAYARDKGYGKSNMTFIQG

4pneA

0.16

0.13

4.22

1.00

DEthreader

IPVA---PTSQQVGQMYDLVTPLLNSVA--GGP--------------ASWQQAADRLTDLV-AERTVLDGGVRLLDVGCGTGQPALRVARDNA--IQITGITVSQVQVAIAADCARERG----L-SHRVDFSCV

(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	0.7358

(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	4pneA	0.67	2.83	0.150	0.843	model1_4pneA.pdb.gz
2	3vc1A	0.66	2.98	0.138	0.851	model1_3vc1A.pdb.gz
3	6gkvA	0.65	3.32	0.142	0.888	model1_6gkvA.pdb.gz
4	3hemA	0.64	3.31	0.121	0.858	model1_3hemA.pdb.gz
5	4qdjA	0.63	3.41	0.170	0.806	model1_4qdjA.pdb.gz
6	6uv6A	0.61	2.45	0.210	0.746	model1_6uv6A.pdb.gz
7	2ex4A	0.61	2.72	0.175	0.769	model1_2ex4A.pdb.gz
8	2o57A	0.60	3.46	0.204	0.806	model1_2o57A.pdb.gz
9	1kpgA	0.60	3.52	0.132	0.828	model1_1kpgA.pdb.gz
10	4ineA2	0.58	3.11	0.159	0.761	model1_4ineA2.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:0008757	1.00	S-adenosylmethionine-dependent methyltransferase 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:0008152	1.00	metabolic process
GO:0032259	0.96	methylation
GO:0009987	0.55	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:0005737	0.92	cytoplasm

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	2pbfA	0.543	2.81	0.132	0.664	2.1.1.77	79
2	0.060	2pxxA	0.544	2.99	0.160	0.694	3.4.24.71	NA
3	0.060	1tpyA	0.625	3.38	0.162	0.858	2.1.1.79	NA
4	0.060	1jg3B	0.519	2.88	0.191	0.649	2.1.1.77	78,80
5	0.060	1im8A	0.554	3.06	0.147	0.709	2.1.1.-	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	0.59	3uj6A	0.581	2.84	0.196	0.724	0.80	SAM	complex1.pdb.gz	13,17,35,36,78,102,103,104,107,134
2	0.19	1xtpA	0.588	2.96	0.165	0.769	0.72	SAI	complex2.pdb.gz	17,78,79,80,83,84,102,103,104
3	0.13	1l1eB	0.571	3.19	0.126	0.769	0.71	CO3	complex3.pdb.gz	78,101,102,103

	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.