D-I-TASSER Q86XQ3-D1

D-I-TASSER results for Q86XQ3-D1

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

Input Sequence in FASTA format

>Q86XQ3 (159 residues)
MSQHRHQRHSRVISSSPVDTTSVGFCPTFKKFKRNDDECRAFVKRVIMSRFFKIIMISTV
TSNAFFMALWTSYDIRYRLFRLLEFSEIFFVSICTSELSMKVYVDPINYWKNGYNLLDVI
IIIVMFLPYALRQLMGKQFTYLYIADGMQSLRILKLIGY

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MSQHRHQRHSRVISSSPVDTTSVGFCPTFKKFKRNDDECRAFVKRVIMSRFFKIIMISTVTSNAFFMALWTSYDIRYRLFRLLEFSEIFFVSICTSELSMKVYVDPINYWKNGYNLLDVIIIIVMFLPYALRQLMGKQFTYLYIADGMQSLRILKLIGY
Prediction	CCHHHHCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHCCCCHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHCCC
Confidence	943444035555667765442220142222137751389999999982825999999999999999994268777448998999999999999999999999937511312875024689999999999999835777416779999999999971269
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MSQHRHQRHSRVISSSPVDTTSVGFCPTFKKFKRNDDECRAFVKRVIMSRFFKIIMISTVTSNAFFMALWTSYDIRYRLFRLLEFSEIFFVSICTSELSMKVYVDPINYWKNGYNLLDVIIIIVMFLPYALRQLMGKQFTYLYIADGMQSLRILKLIGY
Prediction	755544564454467444444433234404404434430141023005343111000301330020000102351353144024201110032033002010323334104321030003013313323213324464221022122232231233357
	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

                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCHHHHCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHCCCCHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHCCC
MSQHRHQRHSRVISSSPVDTTSVGFCPTFKKFKRNDDECRAFVKRVIMSRFFKIIMISTVTSNAFFMALWTSYDIRYRLFRLLEFSEIFFVSICTSELSMKVYVDPINYWKNGYNLLDVIIIIVMFLPYALRQLMGKQFTYLYIADGMQSLRILKLIGY

6uz0A2

0.17

0.13

4.35

1.17

DEthreader

--------------------------------GKVWWRLRKTCYRIVEHSWFETFIIFMILLSSGALAFE-DIYLRKTIKVLLEYADKMFTYVFVLEMLLKWVAYGKKYFTNAWCWLDFLIVDVSLVSLVANTGFAEMKSLRTLR-ALRPLRALSRFMR

7cu3A4

0.15

0.12

4.03

1.49

SPARKS-K

---------------------------LPPRPDND--GFRAKMYDITQHPFFKRTIALLVLAQSVLLSVKWDVE--DPVTVPLATMSVVFTFIFVLEVTMKIIASPAGFWQSRRNRYDLLVTSLGVVWVVLHFALLNA-YTYMMGACVIVFRFFSICGK

7cu3A

0.13

4.38

0.68

MapAlign

ENKGTALLTVDQRRWEDLKSRLKIAQPLHLPPRPDNDGFRAKMYDITQHPFFKRTIALLVLAQSVLLSVKWDVED--PVTVPLATMSVVFTFIFVLEVTMKIIAMSPGFWQSRRNRYDLLVTSLGVVWVVLHFALLNA-YTYMMGACVIVFRFFSICGK

7cu3A4

0.17

0.13

4.36

0.54

CEthreader

-----------------------------LPPRPDNDGFRAKMYDITQHPFFKRTIALLVLAQSVLLSVKW--DVEDPVTVPLATMSVVFTFIFVLEVTMKIIAMPAGFWQSRRNRYDLLVTSLGVVWVVLHFA-LLNAYTYMMGACVIVFRFFSICGK

5x0mA1

0.26

0.19

6.03

1.54

MUSTER

--------------------------------CVPWQKLQGAIGAVVLSPFFELFIAVIIVLNITFMALD-HHDMNIEFERILRTGNYIFTSIYIVEAVLKIIASPKFYFKDSWNVFDFIIVVFAILELGLEGVQG-----LSVFRSFRLLRVFRLAKF

7cu3A

0.14

4.70

1.51

HHsearch

IANFNEVDQRRWEDLKSRLK---IAQPLHLPPRPDNDGFRAKMYDITQHPFFKRTIALLVLAQSVLLSVKWDVE--DPVTVPLATMSVVFTFIFVLEVTMKIIASPAGFWQSRRNRYDLLVTSLGVVWVVLHFALLNA-YTYMMGACVIVFRFFSICGK

5oqkA

0.17

0.14

4.53

2.00

FFAS-3D

--------------------------------MRAPLDFRGMLRKLFSSHRFQVIIICLVVLDALLVLAELQPDKNNYAAMVFHYMSITILVFFMMEIIFKLFVFRLEFFHHKFEILDAVVVVVSFILDIVLLFQEHQFEALGLLILLRLWRVARIIN-

5x0mA

0.14

4.72

0.83

EigenThreader

SNSSHWYIPDDWIEYPLCGNSSGAGMCPAERECVPWQKLQGAIGAVVLSPFFELFIAVIIVLNITFMALD-HHDMNIEFERILRTGNYIFTSIYIVEAVLKIIALSPKFYFKDSWNVFDFIIVVFAILELGLEGVQGLSVFRSFRLLRVFRLAKFWP-T

3rkoB

0.06

0.04

1.94

0.85

CNFpred

---------------------------------------QTWLADAMAPTPVSALIHAATMVTAGVYLIARTHGLFLMTPEVLHLVGIVGAVTLLLAGFAALVQTDIKRVLAYSTMSQIGYMFLALGVQAWDAAIF-HLMTHAFFKALLFLASGSVILA

7cu3A

0.15

0.12

4.01

1.17

DEthreader

-----------RPD--------------------N-DGFRAKMYDITQHPFFKRTIALLVLAQSVLLSVKW-DVEDP-VTVPLATMSVVFTFIFVLEVTMKIIAMSAGFWQSRRNRYDLLVTSLGVVWVVLHFALL-NAYTYMMGACVIVFRFFSICLK

(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	0.6966

(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	7cu3A	0.75	1.74	0.123	0.811	model1_7cu3A.pdb.gz
2	6uz0A2	0.72	2.33	0.155	0.818	model1_6uz0A2.pdb.gz
3	6nq0A	0.71	2.13	0.096	0.818	model1_6nq0A.pdb.gz
4	7dtdA	0.71	2.31	0.155	0.818	model1_7dtdA.pdb.gz
5	5xsyA	0.70	2.46	0.149	0.811	model1_5xsyA.pdb.gz
6	3jbrA	0.69	1.85	0.132	0.767	model1_3jbrA.pdb.gz
7	5e1jA	0.68	2.82	0.152	0.805	model1_5e1jA.pdb.gz
8	5x0mA1	0.68	2.04	0.240	0.755	model1_5x0mA1.pdb.gz
9	7k18A2	0.68	2.69	0.125	0.799	model1_7k18A2.pdb.gz
10	6lqaB	0.68	2.47	0.127	0.786	model1_6lqaB.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:0005261	0.99	cation channel activity
GO:0046873	0.87	metal ion transmembrane transporter activity
GO:0005244	0.87	voltage-gated ion channel activity
GO:0015077	0.61	monovalent inorganic cation transmembrane transporter activity
GO:0015081	0.59	sodium ion transmembrane transporter activity
GO:0005248	0.57	voltage-gated sodium channel activity
GO:0022843	0.55	voltage-gated cation channel activity
GO:0015085	0.52	calcium ion transmembrane transporter activity
GO:0005245	0.50	voltage-gated calcium channel 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:0065008	0.95	regulation of biological quality
GO:0042391	0.94	regulation of membrane potential
GO:0086010	0.91	membrane depolarization during action potential
GO:0044699	0.72	single-organism process
GO:0051234	0.60	establishment of localization
GO:0006810	0.59	transport
GO:0006811	0.56	ion transport
GO:0019228	0.55	neuronal action potential
GO:0030001	0.54	metal ion transport

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:0016020	0.96	membrane
GO:0005886	0.91	plasma membrane

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	1tqgA	0.482	2.53	0.032	0.598	2.7.13.3	NA
2	0.066	2kk1A	0.485	3.43	0.046	0.648	2.7.10.2	NA
3	0.060	1jswB	0.505	4.56	0.051	0.818	4.3.1.1	NA
4	0.060	1yfmA	0.524	4.59	0.057	0.824	4.2.1.2	NA
5	0.060	1m56A	0.496	4.85	0.042	0.824	1.9.3.1	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	0.03	3lnmB	0.636	3.10	0.146	0.818	0.35	PGW	complex1.pdb.gz	113,114,152,155,158,159
2	0.01	3geeA	0.551	3.48	0.067	0.761	0.17	GDP	complex2.pdb.gz	152,154,155,156
3	0.01	1u6hA	0.524	4.00	0.039	0.761	0.25	III	complex3.pdb.gz	24,49,52,55,56,59,115
4	0.01	3tj5A	0.520	4.05	0.039	0.767	0.17	III	complex4.pdb.gz	24,49,52,55,159
5	0.01	1t01A	0.525	4.07	0.054	0.767	0.23	III	complex5.pdb.gz	24,49,52,53,59,118
6	0.01	3rf3A	0.520	4.07	0.039	0.761	0.30	III	complex6.pdb.gz	24,25,49,52,53,91,92,102,108,118

	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.