D-I-TASSER Q16099-D2

D-I-TASSER results for Q16099-D2

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

Input Sequence in FASTA format

>Q16099 (263 residues)
SNTDISVAVAGILNFFNCTTACLICAKAECLLNLEKLLRQFLISKDTLSVRMLDDTRDPT
PLLKEIRDDKTATIIIHANASMSHTILLKAAELGMVSAYYTYIFTNLEFSLQRMDSLVDD
RVNILGFSIYALKILQFTRNGFRQIGQWHVAEGLSMDSHLYASNSIHPRRRRAAVPPPRP
PIPEERRPRGTATLSNGKLCGAGEPDQLAQRLAQEAALVARGCTHIRVCPECRRFQGLRA
RPSPARSEESLEWEKTTNSSEPE

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| SNTDISVAVAGILNFFNCTTACLICAKAECLLNLEKLLRQFLISKDTLSVRMLDDTRDPTPLLKEIRDDKTATIIIHANASMSHTILLKAAELGMVSAYYTYIFTNLEFSLQRMDSLVDDRVNILGFSIYALKILQFTRNGFRQIGQWHVAEGLSMDSHLYASNSIHPRRRRAAVPPPRPPIPEERRPRGTATLSNGKLCGAGEPDQLAQRLAQEAALVARGCTHIRVCPECRRFQGLRARPSPARSEESLEWEKTTNSSEPE
Prediction	CHHHHHHHHHHHHHHHCCCSSSSSSSCCHHHHHHHHHHHHHCCCCCSSSSSSCCCCCCHHHHHHHHHHCCCCSSSSSCCHHHHHHHHHHHHHHCCCCCCSSSSSSCCCCCCCCCHHHCCCCSSSSSSSSSCCCHHHHHHHHHHHCCCCCCCCCCCHHHHHHHHHHHHHHHHHHCCCCCCCCCHHHCCCCCCCCCSCCSSSCCCCCCHHHHHHHHHCCCCCCCCCCSSSCHHHHHHCCCCCCCCCCCCCCCCSSCCCCCCCCCC
Confidence	87899999999999819988999994981689999999973337977999986999668999999996399489997884899999999998502578618999335421012211125853789999852614565542221102213344421357999999899999872578888886232266667511055551588887034444443011124664222353343110344678888763221111357777999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| SNTDISVAVAGILNFFNCTTACLICAKAECLLNLEKLLRQFLISKDTLSVRMLDDTRDPTPLLKEIRDDKTATIIIHANASMSHTILLKAAELGMVSAYYTYIFTNLEFSLQRMDSLVDDRVNILGFSIYALKILQFTRNGFRQIGQWHVAEGLSMDSHLYASNSIHPRRRRAAVPPPRPPIPEERRPRGTATLSNGKLCGAGEPDQLAQRLAQEAALVARGCTHIRVCPECRRFQGLRARPSPARSEESLEWEKTTNSSEPE
Prediction	76531140021004326043000000354001102300532564613010220464740340043047463210000033720340042036341345310000011213323044043430001001011363253346325434514334422331221023103323344553446433454443543431451402152345524453355142233313114004304515515443424446541515544566658
	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                 240                 260

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CHHHHHHHHHHHHHHHCCCSSSSSSSCCHHHHHHHHHHHHHCCCCCSSSSSSCCCCCCHHHHHHHHHHCCCCSSSSSCCHHHHHHHHHHHHHHCCCCCCSSSSSSCCCCCCCCCHHHCCCCSSSSSSSSSCCCHHHHHHHHHHHCCCCCCCCCCCHHHHHHHHHHHHHHHHHHCCCCCCCCCHHHCCCCCCCCCSCCSSSCCCCCCHHHHHHHHHCCCCCCCCCCSSSCHHHHHHCCCCCCCCCCCCCCCCSSCCCCCCCCCC
SNTDISVAVAGILNFFNCTTACLICAKAECLLNLEKLLRQFLISKDTLSVRMLDDTRDPTPLLKEIRDDKTATIIIHANASMSHTILLKAAELGMVSAYYTYIFTNLEFSLQRMDSLVDDRVNILGFSIYALKILQFTRNGFRQIGQWHVAEGLSMDSHLYASNSIHPRRRRAAVPPPRPPIPEERRPRGTATLSNGKLCGAGEPDQLAQRLAQEAALVARGCTHIRVCPECRRFQGLRARPSPARSEESLEWEKTTNSSEPE

4uqqA

0.29

0.18

5.45

1.00

DEthreader

DFSSLSRAILDLVQFFKWKTVTVVYDDSTGLIRLQELIKAPSRYNLRLKIRQLPADTDAKPLLKEMKRGKEFHVIFDCSHEMAAGILKQALAMGMMTEYYHYIFTTLDLFALDVEPYRYSGVNMTGFRIFDLDVISLKEEGLEKIGTWDPASGLNMTE----------------------------------------------------------------------------------------LQLQEE-----------

7ks0A

0.45

0.41

12.11

1.36

SPARKS-K

SNEDVSLAVSRILKSFNYPSASLICAKAECLLRLEELVRGFLISKETLSVRMLDDSRDPTPLLKEIRDDKVSTIIIDANASISHLVLRKASELGMTSAFYKYILTTMDFPILHLDGIVEDSSNILGFSMYTLRILEKSRQGHREIGVWYSNRTLAM-------NATTLDINLTLVVTTILE-----NPYVMRRPNFQALSGNERFEGFCVDMLRELAELLRFRYRLRLVEDG---------LYGAPE-PNGSWTGMVGELINR

7ks0B

0.25

0.22

6.73

0.82

MapAlign

-FSSLSRAILDLVQFFKWKTVTVVYDDSTGLIRLQELIKAPSRYNLRLKIRQLADTKDAKPLLKEMKRGKEFHVIFDCSHEMAAGILKQALAMGMMTEYYHYIFTTLDLFALDVEPYRYSGVNMTGFRDFDLDVISLKEEGLEKIGTWDPASGLNMTE-------------------SLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVE---------DGKYGAQDDVNGQWNGMVREL---

4uqqA3

0.30

0.18

5.43

0.49

CEthreader

DFSSLSRAILDLVQFFKWKTVTVVYDDSTGLIRLQELIKAPSRYNLRLKIRQLPATKDAKPLLKEMKRGKEFHVIFDCSHEMAAGILKQALAMGMMTEYYHYIFTTLDLFALDVEPYRYSGVNMTGFRIFDLDVISLKEEGLEKIGTWDPASGLNMTE---------------------------------------------------------------------------------------------------------

3om0A2

0.63

0.36

10.22

1.22

MUSTER

SNEDVSLAVSRILKSFNYPSASLICAKAECLLRLEELVRGFLISKETLSVRML-DSRDPTPLLKEIRDDKVSTIIIDANASISHLVLRKASELGMTSAFYKYILTTMDFPILHLDGIVEDSSNILGFSY-TLRILEKSRQGHREIGVWYSN----------------------------------------------------------------------------------------------------------------

7ks0A

0.45

0.41

12.00

2.90

HHsearch

SNEDVSLAVSRILKSFNYPSASLICAKAECLLRLEELVRGFLISKETLSVRMLDDSRDPTPLLKEIRDDKVSTIIIDANASISHLVLRKASELGMTSAFYKYILTTMDFPILHLDGIVEDSSNILGFSMYTLRILEKSRQGHREIGVWYSNRTLAMNA-------TTLDINLTLVVTTILE-----NPYVMRRPNFQALSGNERFEGFCVDMLRELAELLRFRYRLRLVEDG---------LYGAPEP-NGSWTGMVGELINR

3om0A2

0.62

0.35

10.11

1.51

FFAS-3D

SNEDVSLAVSRILKSFNYPSASLICAKAECLLRLEELVRGFLISKETLSVRMLD-SRDPTPLLKEIRDDKVSTIIIDANASISHLVLRKASELGMTSAFYKYILTTMDFPILHLDGIVEDSSNILGFSYTL-RILEKSRQGHREIGVWYSN----------------------------------------------------------------------------------------------------------------

4uqqA

0.20

0.18

5.73

0.82

EigenThreader

FFSSLSRAILDLVQFFKWKTVTVVYDDSTGLIRL--QELIKAPSRYNLKIRQLADTKDAKPLLKEMKRGKEFHVIFDCSHEMAAGILKQALAMGMMTEYYHYIFTTLDL-FALDVEPYRYSGVNMTGFRIRTDVISLKEEGLEKIGTWDPASGLN-----------MTENRSLITILEE-------PYVLFK---KSDKPLYGNDRFCIDLLRELSTILGFTYEIRLVEDGKYGAQDDVNGQWNPLAITYVREKVIDFSKPFM

5kufA

0.24

0.22

7.00

1.59

CNFpred

DFSSLSRAILDLVQFFKWKTVTVVYDDSTGLIRLQELIKAPSRYNLRLKIRQLPATKDAKPLLKEMKRGKEFHVIFDCSHEMAAGILKQALAMGMMTEYYHYIFTTLDLFALDVEPYRYSGVNMTGFRIFDLDVISLKEEGLEKIGTWDPASGLNMT-KGKPANITDSLSNRSLIVTTIL-----EEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVED---------GKYGAQDDVNGQWNGMVRELIDH

3kg2A

0.16

0.11

3.53

1.00

DEthreader

PTDDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINVGNINKTYSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANLGFTDGDLLKIQFGGAEVSGFQIYTINIMELKTNGPRKIGYWSEVDKMVLTE--DDTSGL----------------------------------------------H--G---------------------------Q-LLKLKN------------

(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	0.7545

(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	7ks0A	0.85	2.03	0.444	0.912	model1_7ks0A.pdb.gz
2	4uqqA	0.73	3.22	0.221	0.893	model1_4uqqA.pdb.gz
3	3kg2A	0.72	3.61	0.147	0.905	model1_3kg2A.pdb.gz
4	5l2eA	0.60	4.01	0.078	0.760	model1_5l2eA.pdb.gz
5	3h6gB	0.59	0.97	0.291	0.601	model1_3h6gB.pdb.gz
6	4gpaA1	0.55	1.82	0.168	0.589	model1_4gpaA1.pdb.gz
7	3o21A	0.54	2.29	0.178	0.597	model1_3o21A.pdb.gz
8	3om0A	0.54	1.61	0.633	0.570	model1_3om0A.pdb.gz
9	3sajA	0.53	2.61	0.178	0.597	model1_3sajA.pdb.gz
10	1ewtA2	0.38	4.17	0.074	0.494	model1_1ewtA2.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:0099600	0.94	transmembrane receptor activity
GO:0005216	0.94	ion channel activity
GO:0008066	0.93	glutamate receptor activity
GO:0005230	0.91	extracellular ligand-gated ion channel activity
GO:0004970	0.89	ionotropic glutamate receptor activity
GO:0015277	0.65	kainate selective glutamate receptor 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	0.89	regulation of cellular process
GO:0009987	0.82	cellular process
GO:0044763	0.78	single-organism cellular process
GO:0007268	0.70	chemical synaptic transmission
GO:0051179	0.64	localization
GO:0051234	0.62	establishment of localization
GO:0023051	0.59	regulation of signaling
GO:0010646	0.58	regulation of cell communication
GO:0050804	0.57	modulation of synaptic transmission
GO:0006810	0.57	transport
GO:0007165	0.56	signal transduction
GO:0007215	0.51	glutamate receptor signaling pathway

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:0016021	1.00	integral component of membrane
GO:0005886	1.00	plasma membrane
GO:0044456	0.87	synapse part
GO:0097060	0.79	synaptic membrane
GO:0008328	0.75	ionotropic glutamate receptor complex
GO:0097458	0.74	neuron part
GO:0045202	0.70	synapse
GO:0045211	0.69	postsynaptic membrane
GO:0044424	0.67	intracellular part
GO:0043005	0.67	neuron projection
GO:0044463	0.65	cell projection part
GO:0030054	0.64	cell junction
GO:0043229	0.60	intracellular organelle
GO:0043195	0.56	terminal bouton
GO:0099572	0.54	postsynaptic specialization
GO:0014069	0.52	postsynaptic density

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	1uyvA	0.450	6.44	0.060	0.802	6.3.4.14 6.4.1.2	NA
2	0.060	3dlaD	0.468	5.95	0.083	0.779	6.3.5.1	NA
3	0.060	2v3wA	0.497	5.61	0.067	0.783	4.1.1.7	NA
4	0.060	1t34A	0.541	3.08	0.119	0.643	4.6.1.2	NA
5	0.060	2q28A	0.504	5.59	0.062	0.787	4.1.1.8	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	0.01	3en3A	0.258	5.17	0.036	0.395	0.15	KAI	complex1.pdb.gz	19,21,101
2	0.01	2i3vC	0.256	5.38	0.062	0.403	0.19	GLU	complex2.pdb.gz	13,73,75,125
3	0.01	3dlnA	0.258	5.15	0.027	0.395	0.20	GLU	complex3.pdb.gz	63,64,94,95,96
4	0.01	3o29A	0.262	5.19	0.093	0.388	0.15	O29	complex4.pdb.gz	126,149,154
5	0.01	1ftkA	0.262	5.15	0.092	0.388	0.17	KAI	complex5.pdb.gz	61,63,70,95,96
6	0.01	2al4A	0.259	5.24	0.053	0.399	0.18	QUS	complex6.pdb.gz	50,65,66,67
7	0.01	1lbcA	0.259	5.23	0.053	0.399	0.29	CYZ	complex7.pdb.gz	94,97,123
8	0.01	1n0tC	0.258	5.24	0.046	0.392	0.10	AT1	complex8.pdb.gz	11,12,13,18
9	0.01	3ijoH	0.259	5.16	0.054	0.395	0.38	B4D	complex9.pdb.gz	11,128,129,148,149,155
10	0.01	3fatA	0.246	5.36	0.033	0.384	0.20	AMQ	complex10.pdb.gz	94,95,96,114,117,118

	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, 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.