D-I-TASSER Q9NSA0-D2

D-I-TASSER results for Q9NSA0-D2

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

Input Sequence in FASTA format

>Q9NSA0 (72 residues)
RCWTHMLDNGSAVSTNMTPKALLTISIPPGPNQGPHQCRRFRQPQWQLLDPNATATSWSE
ADTEPCVDGWVY

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| RCWTHMLDNGSAVSTNMTPKALLTISIPPGPNQGPHQCRRFRQPQWQLLDPNATATSWSEADTEPCVDGWVY
Prediction	CCCCCCCCCCCCCCCCCCHHHHSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSC
Confidence	974311257776788999778333451489998942233536875233567777788887774357998019
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| RCWTHMLDNGSAVSTNMTPKALLTISIPPGPNQGPHQCRRFRQPQWQLLDPNATATSWSEADTEPCVDGWVY
Prediction	714243344544345514463203030244674535414323525253344443454465342441554368
	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

                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCCCHHHHSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSC
RCWTHMLDNGSAVSTNMTPKALLTISIPPGPNQGPHQCRRFRQPQWQLLDPNATATSWSEADTEPCVDGWVY

3rfzB

0.11

4.00

0.75

CEthreader

RYRAFNFGIGKNMGALGALSVDMTQANSTLPDDSQHDGQSVRFLYNKSLNESGTNIQLVGYRYSTSGYFNFA

3vbfB

0.09

0.08

3.19

0.57

EigenThreader

WPSYCSDSDATAVDKPTRPD--VSVNRFDVL--TETFCHVQCYVIGTLQHPYVLDAGIPRTNNCATIIVPYI

2ic4A1

0.25

0.19

6.03

0.31

FFAS-3D

PCDYPDIKHGGLYHENMRRP---YFPVAVGKYYSY-YC-----------DEHFETPSGSYWDHIHCTDGWS-

1ntlA5

0.04

2.08

1.09

SPARKS-K

PCEIPPGIPNGDFFSSTDFHYGMVVTYRCNTDARGKALFNLVGEPSLYCTSNDGEIGVWSGPPPQCIEL---

2g7pA

0.09

0.04

1.57

0.51

CNFpred

-------------------LTSIVRGIPFWGGSIDTELKVIDTNCINVIQP---------------------

1qvrA

0.09

0.08

3.14

0.83

DEthreader

RWTREALAQAQAIDLRLS-GALNRAELMEEL---KDRYVAVDTLV-LALAEPPGLEALKALLGRVQTEH---

6w1cE3

0.01

1.31

0.74

MapAlign

PAMIENIQADATDGTLK----IQ-FASYAEGHDIAEAKVHSSSECTVTGTGHFILAKCPPGERISVSFVTCR

2ic4A1

0.23

0.18

5.65

0.79

MUSTER

PCDYPDIKHGGLYHENMRR---------PYFPVAVGKYYSYY-------DEHFETPSGSYWDHIHCTDGWSP

2dkvA2

0.16

0.06

1.85

0.41

HHsearch

---KQEQN-----------------------------P----------PSDYC-----QPSPEWPCAPGRKY

2gtlN

0.08

3.25

0.49

CEthreader

GNVFSGTSTWHGCLAREDHVTRITITASKRRKFFTARIWLRALVESELERHGENVTSSFNAKGYYNFASRRL

(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	0.646

(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	5dp2A	0.52	3.49	0.029	0.931	model1_5dp2A.pdb.gz
2	6fn6A3	0.51	3.73	0.056	0.944	model1_6fn6A3.pdb.gz
3	6lhrA	0.50	3.80	0.042	0.917	model1_6lhrA.pdb.gz
4	3jynA	0.49	3.75	0.086	0.889	model1_3jynA.pdb.gz
5	6fw2A	0.49	3.51	0.047	0.847	model1_6fw2A.pdb.gz
6	2f5uA1	0.49	3.88	0.085	0.958	model1_2f5uA1.pdb.gz
7	3w6qA	0.49	3.65	0.028	0.861	model1_3w6qA.pdb.gz
8	2obyA	0.49	4.02	0.056	0.958	model1_2obyA.pdb.gz
9	1iyzA	0.49	3.61	0.072	0.889	model1_1iyzA.pdb.gz
10	3h10A	0.49	3.90	0.083	0.917	model1_3h10A.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:0022891	0.99	substrate-specific transmembrane transporter activity
GO:0015075	0.98	ion transmembrane transporter activity
GO:0008514	0.97	organic anion transmembrane transporter activity
GO:0022804	0.93	active transmembrane transporter activity
GO:0015291	0.92	secondary active transmembrane transporter activity
GO:0015103	0.91	inorganic anion transmembrane transporter activity
GO:0005452	0.90	inorganic anion exchanger activity
GO:0015347	0.88	sodium-independent organic anion transmembrane transporter 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:0071702	0.99	organic substance transport
GO:0006811	0.99	ion transport
GO:0015711	0.98	organic anion transport
GO:0043252	0.93	sodium-independent organic anion transport
GO:0009987	0.61	cellular 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:0044459	1.00	plasma membrane part
GO:0005887	0.98	integral component of plasma membrane
GO:0016020	0.61	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	0.060	1p0fA	0.462	3.62	0.015	0.875	1.1.1.2	NA
2	0.060	1n1zA	0.442	3.55	0.045	0.819	5.5.1.8	NA
3	0.060	2h6eA	0.447	3.72	0.029	0.847	1.1.1.1	4
4	0.060	1f2jA	0.438	3.81	0.014	0.819	4.1.2.13	NA
5	0.060	1a71A	0.449	4.16	0.043	0.889	1.1.1.1	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	0.04	2bmcB	0.402	3.89	0.061	0.750	0.12	MPY	complex1.pdb.gz	64,65,66,67,69
2	0.01	3h0zA	0.376	4.18	0.045	0.750	0.18	45B	complex2.pdb.gz	64,66,68,69,70,72
3	0.01	3h10B	0.465	3.84	0.083	0.903	0.10	97B	complex3.pdb.gz	9,10,11,71
4	0.01	3nrmA	0.396	4.04	0.045	0.764	0.16	NRM	complex4.pdb.gz	26,27,28,69,70
5	0.01	3h10A	0.485	3.90	0.083	0.917	0.19	97B	complex5.pdb.gz	30,37,38,67,68,69,71
6	0.01	3d2kA	0.392	4.08	0.045	0.764	0.10	AK4	complex6.pdb.gz	64,66,70
7	0.01	1ol6A	0.395	4.19	0.059	0.778	0.13	ATP	complex7.pdb.gz	29,30,31,36,67
8	0.01	2x81A	0.357	4.16	0.045	0.694	0.15	ZZL	complex8.pdb.gz	65,66,69
9	0.01	3h0zC	0.360	4.15	0.045	0.708	0.14	45B	complex9.pdb.gz	23,37,38,39
10	0.01	3h10D	0.365	3.74	0.018	0.708	0.17	97B	complex10.pdb.gz	26,27,67,69

	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.