D-I-TASSER Q9NQL2-D1

D-I-TASSER results for Q9NQL2-D1

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

Input Sequence in FASTA format

>Q9NQL2 (239 residues)
MSQVLGKPQPQDEDDAEEEEEEDELVGLADYGDGPDSSDADPDSGTEEGVLDFSDPFSTE
VKPRILLMGLRRSGKSSIQKVVFHKMSPNETLFLESTNKICREDVSNSSFVNFQIWDFPG
QIDFFDPTFDYEMIFRGTGALIFVIDSQDDYMEALARLHLTVTRAYKVNTDINFEVFIHK
VDGLSDDHKIETQRDIHQRANDDLADAGLEKIHLSFYLTSIYDHSIFEAFSKVVQKLIP

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| MSQVLGKPQPQDEDDAEEEEEEDELVGLADYGDGPDSSDADPDSGTEEGVLDFSDPFSTEVKPRILLMGLRRSGKSSIQKVVFHKMSPNETLFLESTNKICREDVSNSSFVNFQIWDFPGQIDFFDPTFDYEMIFRGTGALIFVIDSQDDYMEALARLHLTVTRAYKVNTDINFEVFIHKVDGLSDDHKIETQRDIHQRANDDLADAGLEKIHLSFYLTSIYDHSIFEAFSKVVQKLIP
Prediction	CCCCCCCCCCCCCCHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCCSSSSSSCCCCCCHHHHHHHHHHCCCCCCSSSSCCCCCCSSSSSSCCCCSSSSSSSCCCCHHHHHCCCCHHHHHCCCCSSSSSSSCCCCHHHHHHHHHHHHHHHHHHCCCCSSSSSSSCCCCCCHHHHHHHHHHHHHHHHHHHHHCCCCCCSSSSSSCCCCCCHHHHHHHHHHHHHCC
Confidence	98655789887775145666777651211025674323457664433332100001245564289998899987687999998439986536663653818999973894389999779961343123216677537878999995998457899999999999986469982899986234887456689999999999999997087662156886325655299999999998588
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| MSQVLGKPQPQDEDDAEEEEEEDELVGLADYGDGPDSSDADPDSGTEEGVLDFSDPFSTEVKPRILLMGLRRSGKSSIQKVVFHKMSPNETLFLESTNKICREDVSNSSFVNFQIWDFPGQIDFFDPTFDYEMIFRGTGALIFVIDSQDDYMEALARLHLTVTRAYKVNTDINFEVFIHKVDGLSDDHKIETQRDIHQRANDDLADAGLEKIHLSFYLTSIYDHSIFEAFSKVVQKLIP
Prediction	74433654524466654454465424424524434544545454434543243455345642110000224401010003201450436323413124414344043543030100003334412421231320043010000000043524511440340044036425502010000001014574345325403530352036341641312111010344301400130034127
	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

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCCSSSSSSCCCCCCHHHHHHHHHHCCCCCCSSSSCCCCCCSSSSSSCCCCSSSSSSSCCCCHHHHHCCCCHHHHHCCCCSSSSSSSCCCCHHHHHHHHHHHHHHHHHHCCCCSSSSSSSCCCCCCHHHHHHHHHHHHHHHHHHHHHCCCCCCSSSSSSCCCCCCHHHHHHHHHHHHHCC
MSQVLGKPQPQDEDDAEEEEEEDELVGLADYGDGPDSSDADPDSGTEEGVLDFSDPFSTEVKPRILLMGLRRSGKSSIQKVVFHKMSPNETLFLESTNKICREDVSNSSFVNFQIWDFPGQIDFFDPTFDYEMIFRGTGALIFVIDSQDDYMEALARLHLTVTRAYKVNTDINFEVFIHKVDGLSDDHKIETQRDIHQRANDDLADAGLEKIHLSFYLTSIYDHSIFEAFSKVVQKLIP

3jb9B1

0.13

0.10

3.61

1.00

DEthreader

-----------------------------------------IETTNVPDKKELFGLLTGTDVRSFIVAGHLHHGKSALLDLLVYHTPLRDRSKSTPLTLAVSD-MKGK-TFAFQCIDTPGHVDFV--DE-VAAPMAISDGVVLVVDVIEGVMINTTRIIKHAIL-H---D-MPIVLVLNKVDRLILPDAYHKLRHVIDEVNDNICQSKDLKYRVNVCFASCLGYCFPGFVNAVTRHIPS

2q3fA

0.99

0.72

20.28

1.54

SPARKS-K

------------------------------------------------------------VKPRILL-GLRRSGKSSIQKVVFHK-SPNETLFLESTNKICREDVSNSSFVNFQIWDFPGQIDFFDPTFD-YEIFRGTGALIFVIDSQDDY-EALARLHLTVTRAYKVNTDINFEVFIHKVDGLSDDHKIETQRDIHQRANDDLADAGLEKIHLSFYLTSIYDHSIFEAFSKVVQKLIP

1n6oA

0.25

0.17

5.20

0.45

MapAlign

--------------------------------------------------------GNKICQFKLVLLGESKVGKSSLVLRFVKGQFHESTIGAAFLTQTVC---LDDTTVKFEIWDTAGQERYH---SLAPMYYRGAQAAIVVYDIT--NEESFARAKNWVKELQRQAPNIVIALSGNKADLA-------NKRAVFQEAQSYADD-----NSLLFMETSAKSMNVNEIFMAIAKKLK-

2f9mA

0.22

0.15

4.75

0.31

CEthreader

---------------------------------------------------------MYDYLFKVVLIGDSGVGKSNLLSRFTRNLESKSTIGVEFATRSIQV---DGKTIKAQIWDTAGQERYRRIT---SAYYRGAVGALLVYDIAKLTYENVERWLKELRDHA--DSNIVIMLVGNKSDLRHLR-----------AVPTDEARAFAEKNNLSFIETSALSTNVEEAFKNILTEIYR

2q3fA

0.95

0.70

19.60

1.32

MUSTER

------------------------------------------------------------VKP-RILLGLRRSGKSSIQKVVFHK-SPNETLFLESTNKICREDVSNSSFVNFQIWDFPGQIDFFDPT-FDYEIFRGTGALIFVIDSQDD-YEALARLHLTVTRAYKVNTDINFEVFIHKVDGLSDDHKIETQRDIHQRANDDLADAGLEKIHLSFYLTSIYDHSIFEAFSKVVQKLIP

6wj2G

0.92

0.68

19.04

0.94

HHsearch

--------------------------------------------------------------PRILLMGLRRSGKSSIQKVVFHKMSPNETLFLESTNKIYKDDISNSSFVNFQIWDFPGQMDFFDPTFDYEMIFRGTGALIYVIDAQDDYMEALTRLHITVSKAYKVNPDMNFEVFIHKVNGLSDDHKIETQRDIHQRANDDLADAGLEKLHLSFYLTSIYDHSIFEAFSKVVQKLIP

2q3fA

0.87

0.63

17.67

2.30

FFAS-3D

---------------------------------------------------------------PRILLGLRRSGKSSIQKVVFHK-SPNETLFLESTNKICREDVSNSSFVNFQIWDFPGQIDFFDPTFD---YEIFRGTGALIFVIDSQDDEALARLHLTVTRAYKVNTDINFEVFIHKVDGLSDDHKIETQRDIHQRANDDLADAGLEKIHLSFYLTSIYDHSIFEAFSKVVQKLIP

2wkpA

0.09

0.08

3.19

0.60

EigenThreader

-LATTLERIEKNFASDSFLQLTEEEILGRNPETDRATVRKIRDAIDNQTETEHVRDEAAKELIKCVVVGDGAVGKTCLLISYTTNAYI--PTVFDNYSANVMVD---GKPVNLGLWDTGLE----DYDRLRPLSYPQTDVFLICFSLV-SPASFHHVRAKWYPEVRHHCPNTPIILVGTKLDLRDDKDTIEKLKEKPQGLAMAKEIGAV-----KYLECSALTRGLKTVFDEAIRAVLC

2q3fA

1.00

0.75

20.97

1.72

CNFpred

------------------------------------------------------------VKPRILLMGLRRSGKSSIQKVVFHKMSPNETLFLESTNKICREDVSNSSFVNFQIWDFPGQIDFFDPTFDYEMIFRGTGALIFVIDSQDDYMEALARLHLTVTRAYKVNTDINFEVFIHKVDGLSDDHKIETQRDIHQRANDDLADAGLEKIHLSFYLTSIYDHSIFEAFSKVVQKLIP

3jb9B

0.13

0.10

3.61

1.00

DEthreader

-----------------------------------------IETTNVPDKKELFGLLTGTDVRSFIVAGHLHHGKSALLDLLVYHTPLRDRSKSTPLTLAVSD-MKGK-TFAFQCIDTPGHVDFV--DE-VAAPMAISDGVVLVVDVIEGVMINTTRIIKHAIL-H---D-MPIVLVLNKVDRLILPDAYHKLRHVIDEVNDNICQSKDLKYRVNVCFASCLGYCFPGFVNAVTRHIPS

(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	0.7598

(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	6bbpA	0.67	3.60	0.150	0.816	model1_6bbpA.pdb.gz
2	3jb9B1	0.67	3.03	0.118	0.791	model1_3jb9B1.pdb.gz
3	5ganC	0.66	3.28	0.135	0.803	model1_5ganC.pdb.gz
4	7abir	0.66	2.99	0.135	0.787	model1_7abir.pdb.gz
5	2q3fA	0.66	1.90	0.865	0.711	model1_2q3fA.pdb.gz
6	1eftA1	0.62	2.38	0.135	0.711	model1_1eftA1.pdb.gz
7	3r7wA	0.62	2.20	0.261	0.690	model1_3r7wA.pdb.gz
8	3lvqE	0.61	2.02	0.151	0.665	model1_3lvqE.pdb.gz
9	1r4aA	0.60	2.09	0.226	0.665	model1_1r4aA.pdb.gz
10	1ukvY	0.60	2.61	0.178	0.682	model1_1ukvY.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:0003924	1.00	GTPase 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:0065007	1.00	biological regulation
GO:0050789	1.00	regulation of biological process
GO:0071230	0.99	cellular response to amino acid stimulus
GO:0032008	0.99	positive regulation of TOR signaling
GO:0010506	0.99	regulation of autophagy
GO:0009267	0.99	cellular response to starvation

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:0044444	1.00	cytoplasmic part
GO:0043231	0.99	intracellular membrane-bounded organelle
GO:0044446	0.98	intracellular organelle part
GO:0005634	0.98	nucleus
GO:1990131	0.97	Gtr1-Gtr2 GTPase complex
GO:0034448	0.97	EGO complex
GO:0005764	0.97	lysosome

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	0.440	2atxA	0.605	2.88	0.094	0.707	3.6.5.2	121
2	0.290	3bfkB	0.616	2.33	0.201	0.686	3.6.5.2	121
3	0.092	1aa9A	0.579	2.67	0.150	0.669	3.6.5.-	121
4	0.079	1e0sA	0.571	3.06	0.181	0.665	3.6.1.47	121
5	0.060	2j3eA	0.620	3.63	0.089	0.787	3.6.5.-	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	0.94	2q3fA	0.671	1.87	0.919	0.724	1.63	GNP	complex1.pdb.gz	71,72,73,74,75,76,77,120,179,180,182,220,221,222
2	0.04	1z0k0	0.603	2.42	0.233	0.678	0.86	III	complex2.pdb.gz	92,93,94,95,96,97,98,112,114,116,123,124
3	0.04	1fqj0	0.619	2.25	0.212	0.690	0.92	III	complex3.pdb.gz	122,135,136,157,158,161,162,166,168

	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.