D-I-TASSER Q9Y2W1-D3

D-I-TASSER results for Q9Y2W1-D3

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

Input Sequence in FASTA format

>Q9Y2W1 (126 residues)
QNYRQAYSPRRGRSRSRSPKRRSPSPRSRSHSRNSDKSSSDRSRRSSSSRSSSNHSIERR
KKHKERDLKRGKSRESVDSRDSSHSRERSAEKTEKTHKGSKKQKKHRRARDRSRSSSSSS
QSSHSY

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| QNYRQAYSPRRGRSRSRSPKRRSPSPRSRSHSRNSDKSSSDRSRRSSSSRSSSNHSIERRKKHKERDLKRGKSRESVDSRDSSHSRERSAEKTEKTHKGSKKQKKHRRARDRSRSSSSSSQSSHSY
Prediction	CCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHCCCCCCCCCCCHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCHHHHHHHHHHHHHCCCCCCCCCCCHHHHCCCCCCCCCCCCCC
Confidence	912312575212333558666799976788876777430122103556678631025676655565430245421233467763022323343431012100122310121012345555444679
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| QNYRQAYSPRRGRSRSRSPKRRSPSPRSRSHSRNSDKSSSDRSRRSSSSRSSSNHSIERRKKHKERDLKRGKSRESVDSRDSSHSRERSAEKTEKTHKGSKKQKKHRRARDRSRSSSSSSQSSHSY
Prediction	853555244752554555464554546645455546654554555455654555443555554555426545546415657554546444654554464565566655446455555555555467
	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

CCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHCCCCCCCCCCCHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCHHHHHHHHHHHHHCCCCCCCCCCCHHHHCCCCCCCCCCCCCC
QNYRQAYSPRRGRSRSRSPKRRSPSPRSRSHSRNSDKSSSDRSRRSSSSRSSSNHSIERRKKHKERDLKRGKSRESVDSRDSSHSRERSAEKTEKTHKGSKKQKKHRRARDRSRSSSSSSQSSHSY

3rj1B

0.06

2.71

1.08

SPARKS-K

ISYGVS-IENENKVIIELPNEKFEIELLSLDDDSIVNHEQDLPKINDKRANLLVLRLLLVVIFKKTLRSRISSPHPILGKVRFANYKLLLKKIIKDYVLDIVPGSSFDKLLNIPRREGGGGGGGGG

6yvuB

0.13

0.11

3.83

1.00

DEthreader

----------------------KLQFLSNSKLASTLKISNLEDEKKFSLKKVDEIKAQRKEIKDRISCKEKTLEELEGTRVSLEERTKNLVSKMEKAEKTLKSTKHSISEAENMLELGQQEETEIL

4zxoA

0.06

2.71

0.43

CEthreader

HDDTAYGIGWEGDKGRSDVKSVCGAYPGVMSFDLGEIELGGTHNLDKVSFAHLREYIIEQYARGGMISLSWHVRNPKTGGDSWDVTDSTVVASVMQGGENHVKMLEWIRPWHEHTGSWFWWGKDLC

5araT

0.10

3.57

0.62

EigenThreader

ASVGEFADKLNEQKIAQLEEVKQASIKQIQDAIDMEKSQQALVQKRHYLFDVQRNNIAMALEVTYRERLHRVYREVKNRLDYHISVQNMMRQKEQEHMINWVEKRVVQSISAQQEKETIAKCIADL

1r5sA

0.17

0.15

4.97

0.45

FFAS-3D

------YAYFNGCSSPTAPLSPMSPPGYKLVTGDRNNSSCRNYNKQASEQNWANYSAEQNRMGQAGSTISNSHAQPFDFPDDN------QNAKKVAAGHELQPLAIVDQRPSSRASSRASSRPRP-

6xp5I

0.11

0.09

3.12

1.06

SPARKS-K

----------------------AIIKKLRAAQQQQAANPSSQAAAGGPGTTGAPGSQPSSSGPNATAAGGAIGTTSLPSSATTGPTPSNALHSVKELPATTDPIKHKLQRARAAVRLL--------

2ecbA

0.19

0.04

1.29

0.69

CNFpred

------------------------------------------------------------------------------------------------KKSKALKEEKMEIDESNAGSSSGPSSG---

1sjjA

0.07

0.06

2.69

1.00

DEthreader

--EKGNVKMTLGMIWTIRFAINRPAFMPEMVSDINNAGGLQAEGYWLNEIRRLLLDYYDSPSVNARCQICDQNALTQKRREALERTEKLLETIDQLYLEYAKRAAPFNNWMEGAMEDLQDTF-IVH

4lqlA2

0.03

1.86

0.74

MapAlign

QIKLGWTVDYYPTNELVAVVNGIAEDEIDAAYKDLEANYDLVEGDNDHEKYVHNVRYQLREYLGIKKFLDDNGYDAFTDNYGFGPEGDFKMAGLTRLLKIAADNKQTALMEDYTLDLRHGHEAIMG

1r5sA

0.15

0.14

4.80

0.84

MUSTER

PSKDCGSPKFNGCSSPTAPLSPMSPPGYKLVTGDRNNSSCRNYNKQASEQNWANYSAEQNRMGQASTISNSHAQPFDFPDDNQNAKKVAAGHELQPLAIVDQ-------RPSSRASSRASSRPRPD

(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	0.4557

(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	6uz0A2	0.50	4.41	0.034	0.818	model1_6uz0A2.pdb.gz
2	1wdlA	0.50	4.70	0.048	0.873	model1_1wdlA.pdb.gz
3	5oc9A	0.50	4.34	0.034	0.786	model1_5oc9A.pdb.gz
4	6oxcB	0.49	4.69	0.025	0.865	model1_6oxcB.pdb.gz
5	6nctA	0.49	4.43	0.026	0.762	model1_6nctA.pdb.gz
6	7reqB	0.48	4.84	0.084	0.873	model1_7reqB.pdb.gz
7	2vdcA	0.48	4.45	0.037	0.770	model1_2vdcA.pdb.gz
8	7abiU	0.48	5.07	0.044	0.873	model1_7abiU.pdb.gz
9	3hizA1	0.48	3.99	0.027	0.730	model1_3hizA1.pdb.gz
10	4av3A	0.48	4.66	0.034	0.809	model1_4av3A.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:0003676	0.84	nucleic acid binding
GO:0044212	0.68	transcription regulatory region DNA binding
GO:0043565	0.68	sequence-specific DNA binding
GO:0000989	0.68	transcription factor activity, transcription factor binding
GO:0051219	0.67	phosphoprotein binding
GO:0003713	0.67	transcription coactivator activity
GO:0001046	0.67	core promoter sequence-specific DNA binding
GO:0003723	0.55	RNA 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	0.92	cellular process
GO:0071704	0.85	organic substance metabolic process
GO:0044238	0.85	primary metabolic process
GO:0044237	0.85	cellular metabolic process
GO:0090304	0.82	nucleic acid metabolic process
GO:0044260	0.82	cellular macromolecule metabolic process
GO:0016070	0.81	RNA metabolic process
GO:0065007	0.80	biological regulation
GO:0065008	0.74	regulation of biological quality
GO:1901575	0.72	organic substance catabolic process
GO:0044248	0.72	cellular catabolic process
GO:0010468	0.72	regulation of gene expression
GO:0051252	0.71	regulation of RNA metabolic process
GO:0016071	0.71	mRNA metabolic process
GO:0010628	0.69	positive regulation of gene expression
GO:0051254	0.68	positive regulation of RNA metabolic process
GO:0044265	0.67	cellular macromolecule catabolic process
GO:0034655	0.67	nucleobase-containing compound catabolic process
GO:0000381	0.67	regulation of alternative mRNA splicing, via spliceosome
GO:0048255	0.66	mRNA stabilization
GO:0048026	0.66	positive regulation of mRNA splicing, via spliceosome
GO:0042753	0.66	positive regulation of circadian rhythm
GO:0000956	0.66	nuclear-transcribed mRNA catabolic 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	0.94	intracellular part
GO:0043229	0.86	intracellular organelle
GO:0043231	0.85	intracellular membrane-bounded organelle
GO:0032991	0.83	macromolecular complex
GO:0044446	0.82	intracellular organelle part
GO:0044428	0.81	nuclear part
GO:0043234	0.79	protein complex
GO:0005634	0.79	nucleus
GO:0044451	0.71	nucleoplasm part
GO:0005654	0.69	nucleoplasm
GO:0016607	0.68	nuclear speck
GO:0035145	0.66	exon-exon junction 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	0.060	3kvnX	0.449	5.00	0.025	0.841	3.1.1.1	NA
2	0.060	1a8hA	0.445	4.71	0.036	0.794	6.1.1.10	NA
3	0.060	1br2A	0.376	4.86	0.067	0.682	3.6.1.32	NA
4	0.060	1eulA	0.441	4.55	0.009	0.722	3.6.3.8	NA
5	0.060	7reqD	0.483	4.84	0.085	0.865	5.4.99.2	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	0.01	2qjyG	0.332	5.05	0.019	0.627	0.22	HEM	complex1.pdb.gz	12,93,94,97,98,100
2	0.01	2fynP	0.466	4.68	0.018	0.794	0.14	LOP	complex2.pdb.gz	53,70,92
3	0.01	2qjkP	0.384	5.15	0.024	0.730	0.15	LOP	complex3.pdb.gz	54,64,70
4	0.01	1zrtC	0.468	4.63	0.009	0.794	0.16	HEM	complex4.pdb.gz	91,92,95
5	0.01	2qjkD	0.384	5.16	0.024	0.730	0.19	HEM	complex5.pdb.gz	55,56,59
6	0.01	2yiuD	0.341	5.15	0.029	0.635	0.21	HEM	complex6.pdb.gz	95,99,100,102,103
7	0.01	2qjkA	0.385	5.21	0.024	0.738	0.23	HEM	complex7.pdb.gz	12,86,89,90,93,94,96,97

	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.