D-I-TASSER Q8N0Z9-D2

D-I-TASSER results for Q8N0Z9-D2

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

Input Sequence in FASTA format

>Q8N0Z9 (100 residues)
GPYQIEVHIVATGTLPNGTLYAARGSQVDFSCNSSSRPPPVVEWWFQALNSSSESFGHNL
TVNFFSLLLISPNLQGNYTCLALNQLSKRHRKVTTELLVY

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| GPYQIEVHIVATGTLPNGTLYAARGSQVDFSCNSSSRPPPVVEWWFQALNSSSESFGHNLTVNFFSLLLISPNLQGNYTCLALNQLSKRHRKVTTELLVY
Prediction	CCSSSSSSSCCCCSCCCCCSSSSCCCSSSSSSSCCCCCCCSSSSSSCCCCCCCCSSSSCCCCCSSSSSCCCCCCCSSSSSSSSSCCCCCSSSSSSSSSSC
Confidence	9836899968951216876899828379999990110898799998797788503231258638999147811277999999966886178899999989
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| GPYQIEVHIVATGTLPNGTLYAARGSQVDFSCNSSSRPPPVVEWWFQALNSSSESFGHNLTVNFFSLLLISPNLQGNYTCLALNQLSKRHRKVTTELLVY
Prediction	8555140423254434645231444451405241644231413422546634454345644433030441367341302030314345545523240404
	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

                   |                   |                   |                   |                   |

SS
Seq

CCSSSSSSSCCCCSCCCCCSSSSCCCSSSSSSSCCCCCCCSSSSSSCCCCCCCCSSSSCCCCCSSSSSCCCCCCCSSSSSSSSSCCCCCSSSSSSSSSSC
GPYQIEVHIVATGTLPNGTLYAARGSQVDFSCNSSSRPPPVVEWWFQALNSSSESFGHNLTVNFFSLLLISPNLQGNYTCLALNQLSKRHRKVTTELLVY

6efyA

0.22

0.21

6.63

1.33

DEthreader

QIGFLDVVIPPDFISTSSDVIVPEGSSVRLTCRARGYPEPIVTWRREDGNEIVLASFRG---EVLKLSKISRNEMGSYLCIASNGV-PPSVSKRISLSIH

2v44A2

0.20

0.18

5.78

1.14

SPARKS-K

--------QKLTFREVVSPQEFKQGEDAEVVCRVSSSPAPAVSWLYHNVTTISDNRFAMLANNNLQILNINKSDEGIYRCEGRVEARGEIDFRDIIVIVN

3pucA

0.14

0.13

4.45

1.62

FFAS-3D

GPIS----SKPVIVTGLQDTTVSSDSVAKFAVKATGEPRPTAIWTKDGKAITQGGKYKLSEGFFLEIHKTDTSDSGLYTCTVKNSAGSVSSSCKLTIK--

5lfrA

0.24

0.23

7.17

1.64

CNFpred

GYASLDVKYPPVIVEMNSSVEAIEGSHVSLLCGADSNPPPLLTWMRDGMVLR----EAVAKSLYLDLEEVTPGEDGVYACLAENAYGQDNRTVELSVMYA

2wv3A

0.20

6.38

1.33

DEthreader

RITTIEVKAAPDITGHKRSENKNEGQDAMMYCKSVGYPHPEWMWRKKEEEISNFFIINKENYTELNIVNLQIEDPGEYECNATNSI-G-SASVSTVLRVR

1g1cA

0.11

0.10

3.64

1.09

SPARKS-K

------SMEAPKIFERIQSQTVGQGSDAHFRVRVVGKPDPECEWYKNGVKIERSDRWPEDNVCELVIRDVTGEDSASIMVKAINIAGETSSHAFLLVQAK

1g1cA

0.15

0.14

4.69

0.47

MapAlign

-------MEAPKIFERIQSQTVGQGSDAHFRVRVVGKPDPECEWYKNGERSDRIYWYWPDNVCELVIRDVTGEDSASIMVKAINIAG--ETSSHAFLLVQ

3pxjA1

0.15

0.14

4.71

0.33

CEthreader

------AAHPPEIIRKPQNQGVRVGGVASFYCAARGDPPPSIVWRKNGKKVSGTVLEQPGGISILRIEPVRARDDAPYECVAENGVG-DAVSADATLTIY

4u7mA

0.18

5.86

0.96

MUSTER

ANATLTVLETPSLVVPLEDRVVSVGETVALQCKATGNPPPRITWFKGDRPLSLTERHHTPDNQLLVVQNVVAEDAGRYTCEMSNTLGTERAHSQLSVLLE

3p3yA

0.14

4.76

0.48

HHsearch

HTISVRVKAAPYWLDEPKNLILAPGEDGRLVCRANGNPKPTVQWMVNGEPLQSAPPNREVAGDTIIFRDTQISSRAVYQCNTSNEHGYLLANA--FVSVL

(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	0.8278

(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	1tlkA	0.87	1.50	0.216	0.970	model1_1tlkA.pdb.gz
2	2wv3A	0.86	1.55	0.204	0.980	model1_2wv3A.pdb.gz
3	2nziA	0.85	1.74	0.224	0.980	model1_2nziA.pdb.gz
4	6dldA	0.85	1.45	0.219	0.960	model1_6dldA.pdb.gz
5	1ya5A	0.85	1.25	0.237	0.930	model1_1ya5A.pdb.gz
6	6fwxB	0.85	1.41	0.245	0.930	model1_6fwxB.pdb.gz
7	3b43A	0.84	1.78	0.163	0.980	model1_3b43A.pdb.gz
8	1u2hA	0.84	1.28	0.209	0.910	model1_1u2hA.pdb.gz
9	3lcyA	0.84	1.87	0.133	0.980	model1_3lcyA.pdb.gz
10	3pxjA	0.84	1.44	0.151	0.930	model1_3pxjA.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:1901363	0.81	heterocyclic compound binding
GO:0097159	0.81	organic cyclic compound binding
GO:0005198	0.64	structural molecule activity
GO:0097367	0.62	carbohydrate derivative binding
GO:0005524	0.61	ATP binding
GO:0003723	0.52	RNA binding
GO:0042802	0.50	identical protein binding
GO:0003824	0.50	catalytic 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:0050794	1.00	regulation of cellular process
GO:0048518	1.00	positive regulation of biological process
GO:0009987	0.84	cellular process
GO:0044699	0.80	single-organism process
GO:0044763	0.76	single-organism cellular process
GO:0048583	0.72	regulation of response to stimulus
GO:0048522	0.72	positive regulation of cellular process
GO:0007165	0.71	signal transduction
GO:0032268	0.69	regulation of cellular protein metabolic process
GO:0032270	0.68	positive regulation of cellular protein metabolic process
GO:2000112	0.67	regulation of cellular macromolecule biosynthetic process
GO:0051171	0.67	regulation of nitrogen compound metabolic process
GO:0048584	0.67	positive regulation of response to stimulus
GO:0010468	0.67	regulation of gene expression
GO:0032502	0.66	developmental process
GO:0044767	0.62	single-organism developmental process
GO:0002376	0.54	immune system process
GO:0048856	0.53	anatomical structure development
GO:0071704	0.52	organic substance metabolic process
GO:0045727	0.52	positive regulation of translation
GO:0002682	0.52	regulation of immune system process
GO:0080134	0.51	regulation of response to stress
GO:0050776	0.51	regulation of immune response
GO:0044267	0.51	cellular protein metabolic process
GO:0009653	0.51	anatomical structure morphogenesis
GO:0002684	0.51	positive regulation of immune system process
GO:0050778	0.50	positive regulation of immune response
GO:0031347	0.50	regulation of defense response
GO:0006468	0.50	protein phosphorylation

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	0.88	intracellular part
GO:0043226	0.85	organelle
GO:0043229	0.79	intracellular organelle
GO:0016020	0.79	membrane
GO:0005886	0.77	plasma membrane
GO:0043227	0.75	membrane-bounded organelle
GO:0043231	0.67	intracellular membrane-bounded organelle
GO:0005634	0.65	nucleus
GO:0044444	0.62	cytoplasmic part
GO:0005737	0.61	cytoplasm
GO:0044422	0.57	organelle part
GO:0044425	0.53	membrane part
GO:0031224	0.50	intrinsic component of 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	0.255	2bk8A	0.767	1.63	0.180	0.890	2.7.11.1	28,96
2	0.237	2edtA	0.722	2.16	0.167	0.880	2.7.11.1	43
3	0.201	2edwA	0.715	1.99	0.167	0.860	2.7.11.1	32,43
4	0.185	1u2hA	0.842	1.28	0.209	0.910	2.7.11.1	NA
5	0.140	2eo1A	0.715	2.03	0.174	0.850	2.7.11.1	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	2iep0	0.822	1.81	0.177	0.960	0.76	III	complex1.pdb.gz	14,15,18,27,29,31,33,35
2	0.04	2fdb1	0.806	1.90	0.198	0.960	0.50	III	complex2.pdb.gz	36,37,38,39,40,41,43,45,47,63,81,83,84,87,92
3	0.04	2pyeD	0.762	1.94	0.143	0.910	0.68	III	complex3.pdb.gz	25,74,75,76,97
4	0.04	2bnqD	0.748	1.92	0.135	0.890	0.68	III	complex4.pdb.gz	25,69,70,71,72,75,76
5	0.04	3mj9A	0.759	2.58	0.194	0.960	0.46	UUU	complex5.pdb.gz	25,26,28,74,76
6	0.03	1g6rA	0.747	2.19	0.144	0.900	0.47	III	complex6.pdb.gz	25,71,75

	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.