D-I-TASSER Q9UBK8-D2

D-I-TASSER results for Q9UBK8-D2

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

Input Sequence in FASTA format

>Q9UBK8 (173 residues)
ASSRTDLVKSELLHIESQVELLRFDDSGRKDSEVLKQNAVNSNQSNVVIEDFESSLTRSV
PPLSQASLNIPGLPPEYLQVHLQESLGQEESQVSVTICPNSDSEVQSLLQRLQLEDKREH
CVLLKIKADTKKKGATLPQHIPAGCSLQFIFTWCLEIQPPLSLLLEHLPKLQP

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| ASSRTDLVKSELLHIESQVELLRFDDSGRKDSEVLKQNAVNSNQSNVVIEDFESSLTRSVPPLSQASLNIPGLPPEYLQVHLQESLGQEESQVSVTICPNSDSEVQSLLQRLQLEDKREHCVLLKIKADTKKKGATLPQHIPAGCSLQFIFTWCLEIQPPLSLLLEHLPKLQP
Prediction	CCCCCCCCCCCCCCCHHHHHHSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCSSSSSCCCCCCCCCCSSSSSCCCCHHHHHHHHHHHCCHHHCCCSSSSSSCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHCCCCHHHHHHHHHHCC
Confidence	98655678832124234554201113465332223544344345676334555310221687430125788899011699846887878883589978999899999999929512138369999766665457778887899888999998875415753899998775289
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| ASSRTDLVKSELLHIESQVELLRFDDSGRKDSEVLKQNAVNSNQSNVVIEDFESSLTRSVPPLSQASLNIPGLPPEYLQVHLQESLGQEESQVSVTICPNSDSEVQSLLQRLQLEDKREHCVLLKIKADTKKKGATLPQHIPAGCSLQFIFTWCLEIQPPLSLLLEHLPKLQP
Prediction	86464542446314143314314154565544634556425476444326433440343233124341524523352040306434735324120000215662044006305046336440303135715544352252027613033002100303224330032047258
	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

                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCHHHHHHSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCSSSSSCCCCCCCCCCSSSSSCCCCHHHHHHHHHHHCCHHHCCCSSSSSSCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHCCCCHHHHHHHHHHCC
ASSRTDLVKSELLHIESQVELLRFDDSGRKDSEVLKQNAVNSNQSNVVIEDFESSLTRSVPPLSQASLNIPGLPPEYLQVHLQESLGQEESQVSVTICPNSDSEVQSLLQRLQLEDKREHCVLLKIKADTKKKGATLPQHIPAGCSLQFIFTWCLEIQPPLSLLLEHLPKLQP

1tllA

0.16

5.36

1.14

SPARKS-K

CGQEEAFRTWAKKVFKAACDVFCVGDDVNIESNDRRNKLTYVAEAPDLTQGLSNVHKKRVRLLSRQNLQSPKSSRSTIFVRLHTNGNQEQPGDHLGVFPNHEDLVNALIERLEDAPPANHVVKVEMLEERNTALGVIESRLP-PCTIFQAFKYYLDITTPPTLQLQQFASLAT

2qtzA

0.81

0.60

16.97

3.70

HHsearch

--------------------------------------------SNVVIEDFESSLTRSVPPLSQASLNIPGLPPEYLQVHLQESVFQVPTDVELVICPNSDSEVQSLLQRLQLEDKREHV-LLKIKADTKKKGATLPQHIPAGCSLQFIFTWCLEIRAIPKKFLRALVDYTS

2qtlA

0.79

0.59

16.66

1.44

CNFpred

--------------------------------------------SNVVIEDFESSLTRSVPPLSQASLNIPGLPPEYLQVHLQESFSYQPGDAFSVICPNSDSEVQSLLQRLQLEDKREHMVLLKIKADTKKKGATLPQHIPAGMSLQFIFTWCLEIRAIPKAFLRALVDYTS

4f4cA

0.04

0.03

1.73

0.83

DEthreader

IAGLPLMSILQGKVSQAFINEQIVNGSTNYTTDFEHDVMNVVWSYAAMTVGMWAAGQITVTCYYVAEQMNNRLR--ERKEG-------------TGDKIGMAFQYLSQFGMGMALGLAGPAVTAAAAFASGFCEL---------------------QGSYGCASSVLYLLNTC

2qtzA1

0.81

0.54

15.18

1.13

SPARKS-K

--------------------------------------------SNVVIEDFESSLTRSVPPLSQASLNIPGLPPEYL--QVHLQESP-----------NSDSEVQSLLQRLQLEDKREH-VLLKIKADTKKKGATLPQHIPAGCSLQFIFTWCLEIRAIPKAFLRALVDYTS

2bf4A

0.13

0.12

4.21

1.00

MapAlign

EDFICNAEAGALSNLRYNMFGLGNSTYEFFNGAAKKAEKHLSAAGAIRDYMAWKDSILEVLKDELHLDEQEAKFTSQFQYTVLNEITDSMGDHLAVWPSNPLEKVEQFLSIFNL--DPETIFDLKPL----DPTVKVP--FPTPTTIGAAIKHYLEITGPVSRQLFSSLI---

2qtzA

0.79

0.58

16.50

0.82

CEthreader

--------------------------------------------SNVVIEDFESSLTRSVPPLSQASLNIPGLPPEYLQVHLQESFSYQPGDAFSVICPNSDSEVQSLLQRLQLEDKREH-VLLKIKADTKKKGATLPQHIPAGCSLQFIFTWCLEIRAIPKKAFLRALVDYT

2qtzA1

0.88

0.58

16.27

0.82

MUSTER

--------------------------------------------SNVVIEDFESSLTRSVPPLSQASLNIPGLPPEYLQVHLQE--------------PNSDSEVQSLLQRLQLEDKREH-VLLKIKADTKKKGATLPQHIPAGCSLQFIFTWCLEIRAIPKAFLRALVDYTS

2qtzA1

0.86

0.57

16.12

3.12

HHsearch

--------------------------------------------SNVVIEDFESSLTRSVPPLSQASLNIPGLPPEYLQVHLQE-------------SPNSDSEVQSLLQRLQLEDKREHV-LLKIKADTKKKGATLPQHIPAGCSLQFIFTWCLEIRAIPKKFLRALVDYTS

2qtzA1

0.54

0.35

10.01

0.87

FFAS-3D

----------------------------------------------------------SNVVIEDFESSLTRSVPPL--SQASLNIPGLPPEYLQVHSPNSDSEVQSLLQRLQLEDKREHVLL-KIKADTKKKGATLPQHIPAGCSLQFIFTWCLEIRAIPKAFLRALVDYTS

(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	0.5392

(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	1yrlA	0.47	5.25	0.054	0.809	model1_1yrlA.pdb.gz
2	4j4wA	0.45	5.39	0.034	0.769	model1_4j4wA.pdb.gz
3	3lyfA	0.44	5.20	0.035	0.763	model1_3lyfA.pdb.gz
4	3fr8B	0.44	5.55	0.030	0.792	model1_3fr8B.pdb.gz
5	4j4rA	0.44	5.33	0.063	0.775	model1_4j4rA.pdb.gz
6	3ccyA	0.35	5.74	0.076	0.653	model1_3ccyA.pdb.gz
7	3rp6A	0.34	5.28	0.030	0.590	model1_3rp6A.pdb.gz
8	4e4fA	0.34	5.99	0.038	0.665	model1_4e4fA.pdb.gz
9	2zbwB	0.32	5.58	0.051	0.590	model1_2zbwB.pdb.gz
10	2owoA2	0.32	5.26	0.074	0.572	model1_2owoA2.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:0016491	1.00	oxidoreductase activity
GO:0030586	0.97	[methionine synthase] reductase 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	0.98	cellular process
GO:0044699	0.97	single-organism process
GO:0008152	0.97	metabolic process
GO:0044237	0.96	cellular metabolic process
GO:0071704	0.95	organic substance metabolic process
GO:0044763	0.95	single-organism cellular process
GO:0044710	0.95	single-organism metabolic process
GO:0044238	0.95	primary metabolic process
GO:0044281	0.94	small molecule metabolic process
GO:1901564	0.93	organonitrogen compound metabolic process
GO:0044260	0.93	cellular macromolecule metabolic process
GO:0034641	0.93	cellular nitrogen compound metabolic process
GO:0006082	0.93	organic acid metabolic process
GO:1901360	0.92	organic cyclic compound metabolic process
GO:0043412	0.92	macromolecule modification
GO:0090304	0.91	nucleic acid metabolic process
GO:0046655	0.90	folic acid metabolic process
GO:0006306	0.90	DNA methylation
GO:0065007	0.65	biological regulation
GO:0050790	0.56	regulation of catalytic activity
GO:0044249	0.56	cellular biosynthetic process
GO:0051339	0.55	regulation of lyase activity
GO:1901576	0.54	organic substance biosynthetic process
GO:0019752	0.54	carboxylic acid metabolic process
GO:1901605	0.53	alpha-amino acid metabolic process
GO:1901566	0.53	organonitrogen compound biosynthetic process
GO:0006520	0.53	cellular amino acid metabolic process
GO:1901575	0.52	organic substance catabolic process
GO:0055114	0.52	oxidation-reduction process
GO:0044711	0.52	single-organism biosynthetic process
GO:0044248	0.52	cellular catabolic process
GO:1901657	0.51	glycosyl compound metabolic process
GO:1901607	0.51	alpha-amino acid biosynthetic process
GO:1901606	0.51	alpha-amino acid catabolic process
GO:0055086	0.51	nucleobase-containing small molecule metabolic process
GO:0008652	0.51	cellular amino acid biosynthetic process
GO:0006790	0.51	sulfur compound metabolic process
GO:0046128	0.50	purine ribonucleoside metabolic process
GO:0043086	0.50	negative regulation of catalytic activity
GO:0009086	0.50	methionine biosynthetic process
GO:0009069	0.50	serine family amino acid 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:0044424	1.00	intracellular part
GO:0043226	0.99	organelle
GO:0043229	0.98	intracellular organelle
GO:0044422	0.96	organelle part
GO:0044446	0.95	intracellular organelle part
GO:0005737	0.94	cytoplasm
GO:0043232	0.93	intracellular non-membrane-bounded organelle
GO:0045111	0.92	intermediate filament cytoskeleton
GO:0044428	0.92	nuclear part
GO:0005654	0.91	nucleoplasm
GO:0044444	0.82	cytoplasmic part
GO:0005829	0.66	cytosol

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	1w4xA	0.407	5.17	0.013	0.676	1.14.13.92	NA
2	0.060	1iynA	0.399	4.89	0.059	0.653	1.11.1.11	NA
3	0.060	1wdkD	0.294	6.01	0.050	0.567	2.3.1.16	NA
4	0.060	2qtlA	0.417	3.12	0.581	0.503	1.16.1.8	NA
5	0.060	1tt0A	0.405	5.43	0.076	0.734	1.1.3.10	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:

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	0.01	1kfeB	0.376	5.55	0.049	0.682	0.11	PLS	complex1.pdb.gz	62,63,138,139,141,142
	2	0.01	1a5sB	0.383	5.77	0.062	0.728	0.15	UUU	complex2.pdb.gz	26,27,28,29,30

	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.