D-I-TASSER Q9NR23-D2

D-I-TASSER results for Q9NR23-D2

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

Input Sequence in FASTA format

>Q9NR23 (150 residues)
LPDQGFFLYPKKISQASSCLQKLLYFNLSAIKEREQLTLAQLGLDLGPNSYYNLGPELEL
ALFLVQEPHVWGQTTPKPGKMFVLRSVPWPQGAVHFNLLDVAKDWNDNPRKNFGLFLEIL
VKEDRDSGVNFQPEDTCARLRCSLHASLLV

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| LPDQGFFLYPKKISQASSCLQKLLYFNLSAIKEREQLTLAQLGLDLGPNSYYNLGPELELALFLVQEPHVWGQTTPKPGKMFVLRSVPWPQGAVHFNLLDVAKDWNDNPRKNFGLFLEILVKEDRDSGVNFQPEDTCARLRCSLHASLLV
Prediction	CCCCCCCCCCCCCCCCCCCCSSSSSSSCCCCCCCCCCSSSSSSSSSCCHHHCCCCCCSSSSSSSSSCCCCCCCCCCCCCCSSSSSSSSCCCCCSSSSHHHHHHHHHCCCCCCCSSSSSSSSCCCCCCCCCCCCCHHHHHHHHHHHHHHCC
Confidence	998875357888887777732589987123891113215568887561231368862799999852245578888765641467664068961899727889988608663523799999558888877665301346788777876349
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| LPDQGFFLYPKKISQASSCLQKLLYFNLSAIKEREQLTLAQLGLDLGPNSYYNLGPELELALFLVQEPHVWGQTTPKPGKMFVLRSVPWPQGAVHFNLLDVAKDWNDNPRKNFGLFLEILVKEDRDSGVNFQPEDTCARLRCSLHASLLV
Prediction	654433414366464444114230202043147734242141404134532454444130202214446154464654331112431534553030302410551475344211000101244646454434255304413421432137
	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 AttentionPotential. 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

                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCCCCCSSSSSSSCCCCCCCCCCSSSSSSSSSCCHHHCCCCCCSSSSSSSSSCCCCCCCCCCCCCCSSSSSSSSCCCCCSSSSHHHHHHHHHCCCCCCCSSSSSSSSCCCCCCCCCCCCCHHHHHHHHHHHHHHCC
LPDQGFFLYPKKISQASSCLQKLLYFNLSAIKEREQLTLAQLGLDLGPNSYYNLGPELELALFLVQEPHVWGQTTPKPGKMFVLRSVPWPQGAVHFNLLDVAKDWNDNPRKNFGLFLEILVKEDRDSGVNFQPEDTCARLRCSLHASLLV

4ycgA

0.14

0.13

4.57

1.17

DEthreader

SFSVEDAIST-AATEDFPFQKHILIFNI-SIPRHEQITRAELRLYVSCQNDSTHGLEGSMVVYDVLEDSETWDQATGTKTFLVSQDIR-DEGWETLEVSSAVKRWVRADSTNKKLEVTVQSHR-ESCDTLDSVGKNLPFFVVFSNDRSKE

5ntuA2

0.15

0.14

4.73

1.60

SPARKS-K

---EDDDYHATTETIITMPTEKCCFFKFSSKIQYNKVVKAQLWIYLRPVETP---TTVFVQILRLI-KPMKDGTRYTGIRSLKLDMNPGTGIWQSIDVKTVLQNWLAAPASNLGIEIKALDENGHDLAVTFPGPGLNPFLEVKVTDTPKR

4ycgA

0.15

0.14

4.70

1.03

MapAlign

FSVEDAIST--AATEDFPFQKHILIFNI-SIPRHEQITRAELRLYVSCQNDVDSGLEGSMVVYDVLEDSETWDQATGTKTFLVSQDIRD-EGWETLEVSSAVKRWVDSTTNKNKLEVTVQSHRESCDTL-----DISPFFVVFSNDR---

4ycgA

0.14

0.13

4.57

1.07

CEthreader

FSVEDAIST--AATEDFPFQKHILIFNIS-IPRHEQITRAELRLYVSCQNDVDSGLEGSMVVYDVLEDSETWDQATGTKTFLVSQDIRDE-GWETLEVSSAVKRWVRADSNKNKLEVTVQSHRESCDTSVPPGSKNLPFFVVFSNDRSNG

4ycgA

0.14

0.13

4.57

1.16

MUSTER

FSVED--AISTAATEDFPFQKHILIFNIS-IPRHEQITRAELRLYVSCQNDVDSGLEGSMVVYDVLEDSETWDQATGTKTFLVSQDI-RDEGWETLEVSSAVKRWVRADTNKNKLEVTVQSHRESCDTSVPPGSKNLPFFVVFSNDRSNG

4ycgA

0.15

4.92

3.17

HHsearch

FSVEDAISAAT---EDFPFQKHILIFNIS-IPRHEQITRAELRLYVSCQNDVDHGLEGSMVVYDVLEDSETDQATG-TKTFLVSQDI-RDEGWETLEVSSAVKRWVRADSNKNKLEVTVQSHRESCLDSVPPGSKNLPFFVVFSNDRSNG

5ntuA2

0.18

0.15

4.99

1.30

FFAS-3D

-EDDDYHATTETIITMPT--EKCCFFKFSSKIQYNKVVKAQLWIYLRP---VETPTTVFVQILRLIKPMKDGTRYTGI-RSLKLDMNPGTGIWQSIDVKTVLQNWLAAPASNLGIEIKALDENGHDLAVTFPGPG---------------

5ntuA2

0.15

0.13

4.29

0.87

EigenThreader

HATTEMPTEK------------CCFFKFSSKIQYNKVVKAQLWIYLRPVET---PTTVFVQILRLIKPMK----DGTRYTGIRSLKLNPGTGIQSIDVKTVLQNWLAAPASNLGIEIKALDENGHDLAVTFPGPGLNPFLEVKVTDTPKR

4ycgA

0.16

0.13

4.46

1.79

CNFpred

-------------------QKHILIFNIS-IPRHEQITRAELRLYVSCQNDSTHGLEGSMVVYDVLEDSETWDQATGTKTFLVSQDIR-DEGWETLEVSSAVKRWVRADSNKNKLEVTVQSHRESCDTLDISGSKNLPFFVVFSNDRSNG

1a6cA

0.04

2.02

1.00

DEthreader

CCGTLSFK-VPKDA-KKGKHLGTFDIRIMSWCKGIVNPTFTVRMHAPR---NAFAGLSIACTFDDYKRIDLALGNECPSMFELPTKVFMDADVHEWQFNELTGHGLCANVTQPTLYFFVAS--TNQVTMAADWQ-CIVTMHVDMGPVID-

(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	0.8086

(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 AttentionPotential, 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	4ycgA	0.86	1.97	0.136	0.980	model1_4ycgA.pdb.gz
2	3rjrA1	0.66	3.29	0.146	0.867	model1_3rjrA1.pdb.gz
3	5hlyA	0.66	3.25	0.107	0.853	model1_5hlyA.pdb.gz
4	5ntuA	0.65	2.63	0.130	0.793	model1_5ntuA.pdb.gz
5	6mnjA1	0.62	3.41	0.131	0.833	model1_6mnjA1.pdb.gz
6	4bbwA1	0.61	3.32	0.094	0.820	model1_4bbwA1.pdb.gz
7	4fj6A1	0.59	3.52	0.102	0.820	model1_4fj6A1.pdb.gz
8	1w8nA	0.56	3.32	0.062	0.753	model1_1w8nA.pdb.gz
9	2yglA1	0.50	3.82	0.070	0.747	model1_2yglA1.pdb.gz
10	1vb3A	0.36	5.45	0.055	0.673	model1_1vb3A.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:0005102	0.98	receptor binding
GO:0005160	0.97	transforming growth factor beta receptor binding
GO:0005125	0.97	cytokine 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:0090100	1.00	positive regulation of transmembrane receptor protein serine/threonine kinase signaling pathway
GO:0048856	1.00	anatomical structure development
GO:0044767	1.00	single-organism developmental process
GO:0006357	1.00	regulation of transcription from RNA polymerase II promoter
GO:0044763	0.98	single-organism cellular process
GO:0031325	0.98	positive regulation of cellular metabolic process
GO:0060395	0.97	SMAD protein signal transduction
GO:0048468	0.97	cell development
GO:0043408	0.97	regulation of MAPK cascade
GO:0042981	0.97	regulation of apoptotic process
GO:0010862	0.97	positive regulation of pathway-restricted SMAD protein phosphorylation
GO:0030509	0.88	BMP signaling pathway

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:0005615	0.97	extracellular space
GO:0044464	0.75	cell part
GO:0044424	0.65	intracellular part

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	0.066	2j1eA	0.549	3.30	0.045	0.733	3.2.1.52	NA
2	0.066	1cx1A	0.539	3.86	0.076	0.787	3.2.1.4	113
3	0.066	1w0nA	0.506	3.32	0.028	0.687	3.2.1.55	99
4	0.066	1gu3A	0.524	3.81	0.094	0.767	3.2.1.4	NA
5	0.060	1r64A	0.564	3.69	0.041	0.813	3.4.21.61	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	0.05	1na1A	0.588	4.13	0.097	0.880	0.40	W11	complex1.pdb.gz	25,43,59,61,86,87,95,101,113,118
2	0.03	1oopA	0.586	4.22	0.067	0.887	0.41	SPH	complex2.pdb.gz	21,23,42,44,60,95,97,113,114
3	0.03	2hwb1	0.550	4.27	0.058	0.860	0.60	W91	complex3.pdb.gz	24,43,60,62,83,84,85,95,114,117
4	0.02	1po21	0.553	4.20	0.066	0.853	0.42	J77	complex4.pdb.gz	22,24,42,44,85,95,97,120
5	0.01	1eah1	0.556	4.10	0.051	0.847	0.50	SC4	complex5.pdb.gz	25,27,37,42,44,63,97,99,104,113,116

	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, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.