D-I-TASSER Q16775-D1

D-I-TASSER results for Q16775-D1

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

Input Sequence in FASTA format

>Q16775 (308 residues)
MVVGRGLLGRRSLAALGAACARRGLGPALLGVFCHTDLRKNLTVDEGTMKVEVLPALTDN
YMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESG
LKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFT
GDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAA
IREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREK
DQFKMPRD

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| MVVGRGLLGRRSLAALGAACARRGLGPALLGVFCHTDLRKNLTVDEGTMKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD
Prediction	CCCCCCCCCCCHHHHCCCCCCCCCCCCCHHHCCCCCCCCCCCSCCCCCSSSSSSCCCCCSSSSSSSSCCCCSSSSSSCCCCHHHHHHHHHHCCSSSSSSSCCCCCCCCCHHHHHHHHCCCCSSSSCCCCCCCCCSSCCCCCSSSSCCSSSSSSSCCCCCCCCSSSSSCCCCCCCCCSSSSCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHCCCCCSSSCCCCCCHHHHHHHHHHCCCCHHHHHHHHHHHHHHHCCCCCCCCCHHHHHHHCCCCCCCCHHHHHHHCCCCHHHHHHHHHHHHHCCCCCCC
Confidence	95113322431122123111245445311210133122454110478739999721073379999978999599991998099999999909958899908888101266999999759997980723577897443899199769989999987999999489998289999887899576323589789999899999999999998199981996698640557999997299899999999999999980999888759999974913279999999985799989999999999721799999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| MVVGRGLLGRRSLAALGAACARRGLGPALLGVFCHTDLRKNLTVDEGTMKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD
Prediction	32114132023203413332433322321222223331345231545404143040320000000004643200000013143005105737050412022313121020044027425603000153505202230544240431604020100100030000000226646421000000000001001244131620150036204702630100001200240042035134525403511540452275741122010130362200010426403531675422500330162146254368
	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                 240                 260                 280                 300

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCHHHHCCCCCCCCCCCCCHHHCCCCCCCCCCCSCCCCCSSSSSSCCCCCSSSSSSSSCCCCSSSSSSCCCCHHHHHHHHHHCCSSSSSSSCCCCCCCCCHHHHHHHHCCCCSSSSCCCCCCCCCSSCCCCCSSSSCCSSSSSSSCCCCCCCCSSSSSCCCCCCCCCSSSSCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHCCCCCSSSCCCCCCHHHHHHHHHHCCCCHHHHHHHHHHHHHHHCCCCCCCCCHHHHHHHCCCCCCCCHHHHHHHCCCCHHHHHHHHHHHHHCCCCCCC
MVVGRGLLGRRSLAALGAACARRGLGPALLGVFCHTDLRKNLTVDEGTMKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD

1qh5A

1.00

0.84

23.64

1.33

DEthreader

------------------------------------------------MKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD

1qh5A

1.00

0.84

23.64

2.38

SPARKS-K

------------------------------------------------MKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD

1qh5A

1.00

0.83

23.18

0.97

MapAlign

------------------------------------------------MKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQF-----

1qh5A

1.00

0.84

23.64

0.69

CEthreader

------------------------------------------------MKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD

1qh5A

1.00

0.84

23.64

2.00

MUSTER

------------------------------------------------MKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD

1qh5A

1.00

0.84

23.64

1.77

HHsearch

------------------------------------------------MKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD

1qh5A

1.00

0.84

23.64

3.20

FFAS-3D

------------------------------------------------MKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD

1qh5A

0.97

0.81

22.85

1.18

EigenThreader

----------------------------------------------MKVEVLPALT--DNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD

1qh3A

1.00

0.84

23.64

2.72

CNFpred

------------------------------------------------MKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD

2p18A

0.35

0.29

8.73

1.33

DEthreader

------------------------M---R----NYC--T--KTFGS-AFSVTVVPTLKDNFSYLINDHTTHTLAAVDVNDYKPILTYIEEHLYTFSTILSTHKHWDHSGGNAKLKAELEPVVVVGGANSIPAVTKPVREGDRVQVGDLSVEVIDAPCHTRGHVLYKVQHPQPNDGVALFTGDTMFIAGIGAFFEGDEKDMCRAMEKVYHIHLDKTFIFPGHEYTSGFMTFSEKTFPRLAFIQAQRAKYAAAVKTGDPSVPSSLAEEKRQNLFLRVFVAKMN----QGNAHALMMYLYNA---------

(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	0.7792

(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	1qh5A	0.84	0.50	1.000	0.844	model1_1qh5A.pdb.gz
2	2p18A	0.80	1.81	0.355	0.851	model1_2p18A.pdb.gz
3	1xm8A	0.78	1.13	0.371	0.805	model1_1xm8A.pdb.gz
4	2qedA	0.78	1.17	0.344	0.802	model1_2qedA.pdb.gz
5	4yskA	0.65	2.27	0.233	0.711	model1_4yskA.pdb.gz
6	4efzA	0.65	2.34	0.267	0.705	model1_4efzA.pdb.gz
7	3r2uA1	0.64	2.72	0.237	0.711	model1_3r2uA1.pdb.gz
8	2gcuA	0.64	2.03	0.250	0.685	model1_2gcuA.pdb.gz
9	2cg2A	0.64	4.13	0.119	0.799	model1_2cg2A.pdb.gz
10	4nurA1	0.63	4.13	0.139	0.795	model1_4nurA1.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	0.91	catalytic activity
GO:0016787	0.82	hydrolase activity
GO:0016788	0.76	hydrolase activity, acting on ester bonds
GO:0016790	0.74	thiolester hydrolase activity
GO:0004416	0.72	hydroxyacylglutathione hydrolase 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	0.92	cellular process
GO:0008152	0.92	metabolic process
GO:0044237	0.89	cellular metabolic process
GO:0071704	0.88	organic substance metabolic process
GO:0006807	0.75	nitrogen compound metabolic process
GO:0034641	0.74	cellular nitrogen compound metabolic process
GO:0044699	0.70	single-organism process
GO:0009058	0.69	biosynthetic process
GO:1901576	0.67	organic substance biosynthetic process
GO:0044249	0.67	cellular biosynthetic process
GO:0044238	0.63	primary metabolic process
GO:0044271	0.61	cellular nitrogen compound biosynthetic process
GO:1901360	0.57	organic cyclic compound metabolic process
GO:0044710	0.57	single-organism metabolic process
GO:0043170	0.57	macromolecule metabolic process
GO:0046483	0.56	heterocycle metabolic process
GO:0044260	0.56	cellular macromolecule metabolic process
GO:0006725	0.56	cellular aromatic compound metabolic process
GO:0006139	0.55	nucleobase-containing compound metabolic process
GO:1901362	0.53	organic cyclic compound biosynthetic process
GO:0044763	0.53	single-organism cellular process
GO:0019438	0.53	aromatic compound biosynthetic process
GO:0016070	0.53	RNA metabolic process
GO:0034645	0.52	cellular macromolecule biosynthetic process
GO:0006351	0.51	transcription, DNA-templated
GO:0044281	0.50	small molecule metabolic 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:0044464	1.00	cell part
GO:0044424	0.99	intracellular part
GO:0043226	0.88	organelle
GO:0043227	0.87	membrane-bounded organelle
GO:0043229	0.84	intracellular organelle
GO:0043231	0.83	intracellular membrane-bounded organelle
GO:0044444	0.78	cytoplasmic part
GO:0005634	0.65	nucleus

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	0.662	1qh3A	0.838	0.54	1.000	0.844	3.1.2.6	106
2	0.535	2q42A	0.781	1.18	0.371	0.805	3.1.2.6	59,104,106,156,185,194,223
3	0.377	1m2xA	0.559	2.76	0.173	0.640	3.5.2.6	106
4	0.343	1l9yA	0.582	3.98	0.155	0.708	3.5.2.6	106
5	0.289	1qh5A	0.839	0.50	1.000	0.844	3.1.2.6	79,103,105,108,126,156,160,163,185,189,192,223

	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	0.88	1qh5A	0.839	0.50	1.000	0.844	1.94	GTT	complex1.pdb.gz	106,158,182,185,189,190,191,193,221,223,297,300
2	0.64	1qh3B	0.835	0.67	1.000	0.844	1.70	ACT	complex2.pdb.gz	185,189,223,297,300
3	0.52	1qh3A	0.838	0.54	1.000	0.844	1.96	CAC	complex3.pdb.gz	104,106,158,182,193,221
4	0.30	2p18A	0.801	1.81	0.355	0.851	1.21	SPD	complex4.pdb.gz	189,190,191,223,227,272,296,297
5	0.23	1xm8A	0.783	1.13	0.371	0.805	1.11	FE	complex5.pdb.gz	102,106,107,182,221

	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.