D-I-TASSER Q8NE63-D1

D-I-TASSER results for Q8NE63-D1

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

Input Sequence in FASTA format

>Q8NE63 (175 residues)
MSTIQSETDCYDIIEVLGKGTFGEVAKGWRRSTGEMVAIKILKNDAYRNRIIKNELKLLH
CMRGLDPEEAHVIRFLEFFHDALKFYLVFELLEQNLFEFQKENNFAPLPARHIRTVTLQV
LTALARLKELAIIHADLKPENIMLVDQTRCPFRVKVIDFGSASIFSEVRYVKEPY

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MSTIQSETDCYDIIEVLGKGTFGEVAKGWRRSTGEMVAIKILKNDAYRNRIIKNELKLLHCMRGLDPEEAHVIRFLEFFHDALKFYLVFELLEQNLFEFQKENNFAPLPARHIRTVTLQVLTALARLKELAIIHADLKPENIMLVDQTRCPFRVKVIDFGSASIFSEVRYVKEPY
Prediction	CCCCCCCCCCSSSSSSSSSCCCSSSSSSSSCCCCCSSSSSSSSCCHHHHHHHHHHHHHHHHHHHCCCCCCCSSSSSSSSSSCCSSSSSSSCCCCCHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHHCCSSCCCCCHHHSSSCCCCCCCCCSSSSSCCCCCSCCCCCSCCCCC
Confidence	9875566546699988741228499999998899699999984884389999999999999984199999688665677569979999826898889999974999989999999999999999999983915167991228863799887648993158861026764236999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MSTIQSETDCYDIIEVLGKGTFGEVAKGWRRSTGEMVAIKILKNDAYRNRIIKNELKLLHCMRGLDPEEAHVIRFLEFFHDALKFYLVFELLEQNLFEFQKENNFAPLPARHIRTVTLQVLTALARLKELAIIHADLKPENIMLVDQTRCPFRVKVIDFGSASIFSEVRYVKEPY
Prediction	8645654253041253135222030110313744430000102546523610330140043037426734100102210435620000001154302410463764504272023003000300310372400000010200001376553230000000001334643333358
	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                 160

                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCSSSSSSSSSCCCSSSSSSSSCCCCCSSSSSSSSCCHHHHHHHHHHHHHHHHHHHCCCCCCCSSSSSSSSSSCCSSSSSSSCCCCCHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHHCCSSCCCCCHHHSSSCCCCCCCCCSSSSSCCCCCSCCCCCSCCCCC
MSTIQSETDCYDIIEVLGKGTFGEVAKGWRRSTGEMVAIKILKNDAYRNRIIKNELKLLHCMRGLDPEEAHVIRFLEFFHDALKFYLVFELLEQNLFEFQKENNFAPLPARHIRTVTLQVLTALARLKELAIIHADLKPENIMLVDQTRCPFRVKVIDFGSASIFSEVRYVKEPY

3kvwA

0.33

9.77

1.50

DEthreader

DYQDHVA-YRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQDKDNTNVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLKPENILLKQQG--RSGIKVIDFGSSCYEHQRVYTVIE-

6gubA1

0.29

0.26

7.99

1.76

SPARKS-K

------SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTEGVPSTAIREISLLKEL-----NHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEG----AIKLADFGLARAFGVPVRTY---

1wakA

0.29

0.28

8.53

0.42

MapAlign

VKIGDLFNGRYHVIRKLGWGHFSTVWLSWDIQGKKFVAMKVVKSAEHYTETALDEIRLLKSVRNSDPNREMVVQLLDDFKIGTHICMVFEVLGHHLLKWIIKSNYQGLPLPCVKKIIQQVLQGLDYLHTCRIIHTDIKPENILLSVKNAEKLKVKIADLGNACWVHKHFT-----

1wakA

0.28

8.56

0.31

CEthreader

VKIGDLFNGRYHVIRKLGWGHFSTVWLSWDIQGKKFVAMKVVKSAEHYTETALDEIRLLKSVRNSDPNREMVVQLLDDFKISGHICMVFEVLGHHLLKWIIKSNYQGLPLPCVKKIIQQVLQGLDYLHTCRIIHTDIKPENILLSVNNAEKLKVKIADLGNACWVHKHFTEDIQT

3kvwA

0.34

0.33

9.94

1.42

MUSTER

QVPHDHVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQDKDNMNVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLKPENILLKQQGRSG--IKVIDFGSSCYEHQRVYTIQSR

4tnbA

0.23

0.22

6.97

0.69

HHsearch

LERQPVTKNTFRQYRVLGKGGFGEVCACQVRATGKMYACKRLEKKRIGESMALNEKQILEKV-----NSQFVVNLAYAYETKDALCLVLTIMNGDLKFHIYNMGNPGFEEERALFYAAEILCGLEDLHHENTVYRDLKPENILLDDYG----HIRISDLGLAVKIPEGDLIRGRV

4aguA1

0.29

0.25

7.49

2.46

FFAS-3D

--------EKYEKIGKIGEGSYGVVFKCRNRDTGQIVAIKKFLESE-DPVIKKIALREIRMLKQLK--HPNLVNLLEVFRRKRRLHLVFEYCDHTVLHELDRYQ-RGVPEHLVKSITWQTLQAVNFCHKHNCIHRDVKPENILITKHSV----IKLCDFGFARLL----------

2y7jA

0.25

0.24

7.42

0.60

EigenThreader

ELPAKEFYQKYDPKDVIGRGVSSVVRRCVHRATGHEFAVKIMEVTEEVREATRRETHILRQVAGH----PHIITLIDSYESSSFMFLVFDMRKGELFDYLTEKVA--LSEKETRSIMRSLLEAVSFLHANNIVHRDLKPENILLD----DNMQIRLSDFGFSCHLEPGEKLRELC

5y86A

0.34

0.30

8.91

1.82

CNFpred

---------RYEVLKIIGKGSFGQVARVYDHKLRQYVALKMVRNEKRFHRQAAEEIRILEHLKKQDKGSMNVIHMLESFTFRNHVCMAFELLSIDLYELIKKNKFQGFSVQLVRKFAQSILQSLDALHKNKIIHCDLKPENILLKHH--GRSMTKVIDFGSSCFEY---------

2vx3A

0.34

10.09

1.50

DEthreader

YDY-EKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATLSIIHCDLKPENILLCNPK--RSAIKIVDFGSSCQLGQRIYQVGNE

(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	0.8593

(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	3kvwA	0.92	1.65	0.331	0.983	model1_3kvwA.pdb.gz
2	2vx3A	0.91	1.62	0.343	0.977	model1_2vx3A.pdb.gz
3	1q99B	0.90	1.88	0.247	0.989	model1_1q99B.pdb.gz
4	2wu6A	0.89	2.26	0.320	1.000	model1_2wu6A.pdb.gz
5	4ianA	0.89	2.07	0.285	0.977	model1_4ianA.pdb.gz
6	3lltA	0.89	2.24	0.270	0.994	model1_3lltA.pdb.gz
7	1z57A	0.89	2.26	0.314	1.000	model1_1z57A.pdb.gz
8	1wakA	0.89	2.18	0.286	0.994	model1_1wakA.pdb.gz
9	4btjA	0.85	2.42	0.206	0.971	model1_4btjA.pdb.gz
10	2owbA	0.85	2.05	0.250	0.937	model1_2owbA.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:0004672	0.98	protein kinase activity
GO:0004674	0.91	protein serine/threonine kinase activity
GO:1901363	0.54	heterocyclic compound binding
GO:0097159	0.54	organic cyclic compound binding

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:0009987	0.95	cellular process
GO:0008152	0.91	metabolic process
GO:0044238	0.90	primary metabolic process
GO:0043170	0.90	macromolecule metabolic process
GO:0044260	0.89	cellular macromolecule metabolic process
GO:0065007	0.81	biological regulation
GO:0050789	0.81	regulation of biological process
GO:0050794	0.80	regulation of cellular process
GO:0006468	0.80	protein phosphorylation
GO:0007165	0.61	signal transduction

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	0.95	intracellular part
GO:0043226	0.78	organelle
GO:0043229	0.77	intracellular organelle
GO:0043227	0.75	membrane-bounded organelle
GO:0043231	0.74	intracellular membrane-bounded organelle
GO:0005634	0.72	nucleus
GO:0005737	0.56	cytoplasm

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	0.276	3cokB	0.781	1.86	0.230	0.863	2.7.11.21	18,25,38,76
2	0.256	1ztfA	0.701	2.71	0.176	0.846	2.7.11.1	38,40,59,72,87,134,141,157,160,162
3	0.256	3lm0A	0.801	2.44	0.238	0.914	2.7.11.1	55,58
4	0.118	2iwiB	0.794	2.30	0.308	0.886	2.7.11.1	NA
5	0.105	2clqA	0.798	2.11	0.231	0.891	2.7.11.25	19

	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	0.76	2vx3A	0.916	1.73	0.343	0.983	1.53	D15	complex1.pdb.gz	18,19,20,23,24,25,38,40,89,90,91,92,93,94,141,143,158
2	0.70	3anrD	0.900	2.08	0.343	0.983	1.44	HRM	complex2.pdb.gz	17,22,38,40,89,90,92,143,158,159
3	0.70	1wbpA	0.882	2.21	0.286	0.994	1.37	ADP	complex3.pdb.gz	17,18,19,20,23,25,38,40,90,92
4	0.69	2wu6A	0.891	2.26	0.320	1.000	1.29	DKI	complex4.pdb.gz	17,25,38,73,89,90,92,93,94,98,141,143,158
5	0.55	3kvwA	0.915	1.64	0.331	0.983	1.16	IRB	complex5.pdb.gz	18,24,39,41,89,91,92,93,143,158,159
6	0.51	3gubA	0.841	2.06	0.315	0.931	1.15	GUB	complex6.pdb.gz	18,19,25,38,40,73,74,75,87,89,90,92,95,140,143,157
7	0.49	1wvxA	0.835	2.13	0.315	0.931	0.96	BD4	complex7.pdb.gz	17,18,25,37,89,90,91,92,93,95,140,143
8	0.46	2ckeC	0.820	2.41	0.298	0.931	0.88	IQU	complex8.pdb.gz	17,18,24,38,90,91,92,157
9	0.33	1eh4A	0.816	2.45	0.176	0.937	0.91	IC1	complex9.pdb.gz	17,25,40,89,140,141,157,158

	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.