D-I-TASSER Q8N9C0-D1

D-I-TASSER results for Q8N9C0-D1

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

Input Sequence in FASTA format

>Q8N9C0 (229 residues)
MTTIHSRQMLQEHVSMEFSSSTTHVQTFSQTTKIVGEEVVRRKSSSIVEFFSLVTRSSNI
PAGDSVPEFVEKPQPVTAPEGDKAVFRARVQGNAKPHISWKRESGIPIKESAKIFYDSIN
KEHVLKLEPLTSDDSDNYKCIASNDHADAIYTVSLLVTEGQEKMDFKKMLKKRAPPAPKK
KQKKVANEKEMLEILSKVPKKDFEKVCMEYGFTDFRGLLRKLKEMKKKV

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| MTTIHSRQMLQEHVSMEFSSSTTHVQTFSQTTKIVGEEVVRRKSSSIVEFFSLVTRSSNIPAGDSVPEFVEKPQPVTAPEGDKAVFRARVQGNAKPHISWKRESGIPIKESAKIFYDSINKEHVLKLEPLTSDDSDNYKCIASNDHADAIYTVSLLVTEGQEKMDFKKMLKKRAPPAPKKKQKKVANEKEMLEILSKVPKKDFEKVCMEYGFTDFRGLLRKLKEMKKKV
Prediction	CCSSSCCSSSSSCSSSSSSCCCSSSSSSCCCCCSSSSSSSSSSSCCCCCSSSSSSSCCCCCCCCCCCSSSSCCCCSSSCCCCCSSSSSSSSSCCCCSSSSSSCCCSSCCCCCCSSSSSCCCSSSSSSCCCCCCCCSSSSSSSSSCCCSSSSSSSSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSSCCCCCCCCCSSSSSSCCSSCHHHHHHHHHHHCCC
Confidence	9067423254300459994287899994352221046899999178510134554113467789998489547508990893299999998418987999969955479997389998299799999466513067999999979976999999999947988887644422245554321113689862378615899887503677636231255666666653139
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| MTTIHSRQMLQEHVSMEFSSSTTHVQTFSQTTKIVGEEVVRRKSSSIVEFFSLVTRSSNIPAGDSVPEFVEKPQPVTAPEGDKAVFRARVQGNAKPHISWKRESGIPIKESAKIFYDSINKEHVLKLEPLTSDDSDNYKCIASNDHADAIYTVSLLVTEGQEKMDFKKMLKKRAPPAPKKKQKKVANEKEMLEILSKVPKKDFEKVCMEYGFTDFRGLLRKLKEMKKKV
Prediction	7444444342454253525654233442544453324331414345435344324445635666320501440552414346504441404251444036335764415764313124655411020360357142403030316434240303020433564451454155435633556456476344004003515344243013524042132005415524665
	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

CCSSSCCSSSSSCSSSSSSCCCSSSSSSCCCCCSSSSSSSSSSSCCCCCSSSSSSSCCCCCCCCCCCSSSSCCCCSSSCCCCCSSSSSSSSSCCCCSSSSSSCCCSSCCCCCCSSSSSCCCSSSSSSCCCCCCCCSSSSSSSSSCCCSSSSSSSSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSSCCCCCCCCCSSSSSSCCSSCHHHHHHHHHHHCCC
MTTIHSRQMLQEHVSMEFSSSTTHVQTFSQTTKIVGEEVVRRKSSSIVEFFSLVTRSSNIPAGDSVPEFVEKPQPVTAPEGDKAVFRARVQGNAKPHISWKRESGIPIKESAKIFYDSINKEHVLKLEPLTSDDSDNYKCIASNDHADAIYTVSLLVTEGQEKMDFKKMLKKRAPPAPKKKQKKVANEKEMLEILSKVPKKDFEKVCMEYGFTDFRGLLRKLKEMKKKV

5t89X

0.10

0.07

2.78

1.00

DEthreader

VTLKKFDTLIPRIIWDSR-----KGFIISNATYEIGLLTCEATV--NGHLYKTNYLTHRQT--NTIIDVQISTPPVKLLRGHTLVLNCTATTLTRVQMTWSY-P--DE-KNKRASVRRRIFYSVLTIDKMQNKDKGLYTCRVRSGPSFKSVNTSVHIYDKAFIASPEV--VW-LKD-----EKSAR-L-TRGYS-I--------------------------K-NL-AT

3b43A

0.14

4.76

1.45

SPARKS-K

IAWYKEHTKLRSAYKMQFKNNVASLVINKVDHSDVGEYTCKAENS---VGAVASSAVLVIKERKLPPSFARKLKDVHETLGFPVAFECRINGSEPLQVSWYKDGELLKDDAN-LQTSFIHNVATLQILQTDQSHVGQYNCSASNPLGTASSSAKLTLSEHEVPPFFDLKPVSLGESGTFKCHVTGTAPIKITWAKDNREIRPGGNYKMTLVENTATLTVLKVTKGDAGQ

3dmkA

0.13

4.40

0.58

MapAlign

FRWYKFKQAVVLNDRVKQV--SGTLIIKDAVVEDSGKYLCVVNNSVGGESVETVLTVLKLGGRFDPPVIRQAFQEETMEPGPSVFLKCVAGGNPTPEISWELDGKKIANDRYQVGQYVGDVVSYLNITSVHANDGGLYKCIAKSKVGVAEHSAKLNVYGVTCPVAGYPIDSIVWERDNRALPINRKQKVFGTLIIENVERNSDQATYTCVAKNQEGYSARGSLEVQ---

3b43A

0.16

5.23

0.51

CEthreader

IAWYKEHTKLRSAYKMQFKNNVASLVINKVDHSDVGEYTCKAENSVGAVASSAVLVIK---ERKLPPSFARKLKDVHETLGFPVAFECRINGSEPLQVSWYK-DGELLKDDANLQTSFIHNVATLQILQTDQSHVGQYNCSASNPLGTASSSAKLTLSEHEVPPFFDLKPVSVDLALGFKCHVTGTAPIKITWAKDNREIRPGGNYKMTLVENTATLTVLKVTKGDAGQ

3b43A

0.15

0.14

4.86

1.13

MUSTER

IAWYKEHTKLRSAYKMQFKNNVASLVINKVDHSDVGEYTCKAENSVG---AVASSAVLVIKERKLPPSFARKLKDVHETLGFPVAFECRINGSEPLQVSWYKDGELLKDDAN-LQTSFIHNVATLQILQTDQSHVGQYNCSASNPLGTASSSAKLTLSEHEVPPFFDLKPVSVDLALTFKCHVTGTAPIKITWAKDNREIRPGGNYKMTLVENTATLTVLKVT--KGDA

3b43A

0.17

0.16

5.19

0.53

HHsearch

VLWYKDETEIQESFRMSFVESVAVLEMYNLSVEDSGDYTCEAHNAAGSASSSTSLKVK------EPPVFRKKPHPVETLKGADVHLECELQGTPPFQVSWHKDKRELRSGKKYK-IMSENFLTSIHILNVDSADIGEYQCKASNDVGSDTCVGSITL---KAPPRFVKKLSDISTVVGLQATIEGAEPISVAWFKDKGEIVESDNIWISYSEANAGKYTCTLSVLE---

2bk8A

0.14

0.06

2.07

1.73

FFAS-3D

-----------------------------------------------------------------GAMVSGQIMHAVGEEGGHVKYVCKIENYDQSTQVTWYFGVRQLENSEKYEITYEDGVAILYVKDITKLDDGTYRCKVVNDYGEDSSYAELFVKGVRE-------------------------------------------------------------------

2r15A

0.13

0.09

3.03

0.58

EigenThreader

LKWSHNGSAIRYSVKTGVTGEQIWLQINEPTPNDKGKYVMELFD--GKTGHQKTVDLSAAIAEKNRARVLGGLPDVIQE-GKALNLTCNVWGDPPPEVSWLKN--EKQTDHCNLKFEA-GRTAYFTINGVSTADSGKYGLVVKNKYGSETSDFTVSVFIPE--------------------------------------------------------------------

2rikA

0.15

0.14

4.72

3.15

CNFpred

ITWAKDNREIRGNYKMTLVENTATLTVLKVTKGDAGQYTCYASNV-AGKDSCSAQLGVQE-----PPRFIKKLESRIVKQDEHTRYECKIGGSPEIKVLWYKDETEIQE-SSKFRMSFVESVAVLEMYNLSVEDSGDYTCEAHNAAGSASSSTSLKVKEP---PVFRKKPHPVETDVHLECELQGTPPFQVSWHKDKRELRSGKKYKIMSE--NFLTSIHILNVDSADI

2e9wB

0.12

0.10

3.43

1.00

DEthreader

YSLKGCQKPLPKLRFIPDP-KAGIMIKSVKRA-YHRLCLHCSVDQE-SVLSEKFILKVRPA-FKAVPVVSVSKASYLLREGEEFTVTCTIKDVSSVYSTWKRESQTKLQ-E--KYNSWHERQATLTISSARVNDSGVFMCYANNTFGSANVTTTLEVVDK-GFIN---IF-PNTTVFVNDENVDLWWEDYPKS----------------ENESNIR-V----V--A---

(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	0.7373

(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	3b43A	0.88	2.02	0.148	0.974	model1_3b43A.pdb.gz
2	1e0oB	0.55	3.44	0.160	0.681	model1_1e0oB.pdb.gz
3	2nziA	0.53	4.98	0.116	0.825	model1_2nziA.pdb.gz
4	1ya5A	0.52	3.72	0.166	0.699	model1_1ya5A.pdb.gz
5	6s9fA	0.52	5.48	0.136	0.799	model1_6s9fA.pdb.gz
6	6iaaA	0.52	5.32	0.096	0.852	model1_6iaaA.pdb.gz
7	1qz1A	0.51	5.18	0.141	0.834	model1_1qz1A.pdb.gz
8	6vs7A	0.51	4.29	0.041	0.686	model1_6vs7A.pdb.gz
9	1koaA	0.50	3.98	0.154	0.629	model1_1koaA.pdb.gz
10	2yd9A	0.50	3.91	0.091	0.620	model1_2yd9A.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:0003824	0.44	catalytic activity
GO:1901363	0.43	heterocyclic compound binding
GO:0097159	0.43	organic cyclic compound binding
GO:0042802	0.43	identical protein binding
GO:0008092	0.42	cytoskeletal protein binding
GO:0005198	0.42	structural molecule activity
GO:0097367	0.40	carbohydrate derivative binding
GO:0046872	0.39	metal ion binding
GO:0044877	0.39	macromolecular complex binding
GO:0032403	0.38	protein complex binding
GO:0016740	0.38	transferase activity
GO:0036094	0.37	small molecule binding
GO:0008307	0.37	structural constituent of muscle
GO:0004672	0.37	protein kinase activity
GO:0035639	0.36	purine ribonucleoside triphosphate binding
GO:0032555	0.36	purine ribonucleotide binding
GO:0032550	0.36	purine ribonucleoside binding
GO:0005524	0.34	ATP binding
GO:0003779	0.34	actin binding
GO:0051015	0.33	actin filament binding
GO:0005509	0.33	calcium ion binding
GO:0097493	0.32	structural molecule activity conferring elasticity
GO:0051371	0.32	muscle alpha-actinin binding
GO:0019899	0.30	enzyme binding
GO:0004713	0.30	protein tyrosine kinase activity
GO:0004674	0.30	protein serine/threonine kinase 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:0044699	0.90	single-organism process
GO:0009987	0.89	cellular process
GO:0044763	0.84	single-organism cellular process
GO:0065007	0.76	biological regulation
GO:0050789	0.75	regulation of biological process
GO:0032502	0.74	developmental process
GO:0050794	0.70	regulation of cellular process
GO:0044767	0.70	single-organism developmental process
GO:0016043	0.61	cellular component organization
GO:0048869	0.59	cellular developmental process
GO:0009653	0.56	anatomical structure morphogenesis
GO:0048856	0.53	anatomical structure development
GO:0006928	0.52	movement of cell or subcellular component

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	0.99	cell part
GO:0044424	0.88	intracellular part
GO:0044444	0.71	cytoplasmic part
GO:0044425	0.67	membrane part
GO:0016020	0.66	membrane
GO:0031224	0.64	intrinsic component of membrane
GO:0044422	0.63	organelle part
GO:0016021	0.63	integral component of membrane
GO:0043226	0.58	organelle
GO:0005886	0.55	plasma membrane
GO:0044449	0.50	contractile fiber part

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	3lxuX	0.388	5.32	0.041	0.629	3.4.14.10	NA
2	0.060	2biiA	0.413	4.37	0.071	0.576	1.7.1.3	NA
3	0.060	1nunB	0.433	2.85	0.205	0.498	2.7.10.1	128,137
4	0.060	1wvzA	0.346	2.79	0.179	0.415	2.7.10.1	137,156
5	0.060	2gqhA	0.383	2.46	0.179	0.428	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	0.02	1iil1	0.448	3.44	0.131	0.550	0.42	III	complex1.pdb.gz	75,76,77,78,79,82,158,159,160
2	0.02	1ry71	0.456	4.12	0.178	0.576	0.51	III	complex2.pdb.gz	35,59,62,68,70,89,90,91,92,95,96,97,123,144,148
3	0.01	1op3M	0.456	4.55	0.072	0.620	0.48	MAN	complex3.pdb.gz	90,91,92,96,97,142
4	0.01	3ob0M	0.456	4.63	0.066	0.625	0.62	2M6	complex4.pdb.gz	91,92,93,95,142,143,145
5	0.01	3oayM	0.463	4.80	0.072	0.638	0.41	BDF	complex5.pdb.gz	95,96,143,145

	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.