D-I-TASSER Q9H9R9-D1

D-I-TASSER results for Q9H9R9-D1

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

Input Sequence in FASTA format

>Q9H9R9 (158 residues)
MEPPEGAGTGEIVKEAEVPQAALGVPAQGTGDNGHTPVEEEVGGIPVPAPGLLQVTERRQ
PLSSVSSLEVHFDLLDLTELTDMSDQELAEVFADSDDENLNTESPAGLHPLPRAGYLRSP
SWTRTRAEQSHEKQPLGDPERQATVLDTFLTVERPQED

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MEPPEGAGTGEIVKEAEVPQAALGVPAQGTGDNGHTPVEEEVGGIPVPAPGLLQVTERRQPLSSVSSLEVHFDLLDLTELTDMSDQELAEVFADSDDENLNTESPAGLHPLPRAGYLRSPSWTRTRAEQSHEKQPLGDPERQATVLDTFLTVERPQED
Prediction	CCCCCCCCCCCCCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSSCCCCCCCCCCCSSSHHHHHHHHHCCCCHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	99877899986551001212215887777787678875200267667888724432135887765421221235543310233126788886337875556779877887776633038981220456787778999965578866655445677779
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MEPPEGAGTGEIVKEAEVPQAALGVPAQGTGDNGHTPVEEEVGGIPVPAPGLLQVTERRQPLSSVSSLEVHFDLLDLTELTDMSDQELAEVFADSDDENLNTESPAGLHPLPRAGYLRSPSWTRTRAEQSHEKQPLGDPERQATVLDTFLTVERPQED
Prediction	86467564555334526145334634454447434443555514133434331303453643552542413142143341342445421421242445645444455344145523041243463545454565445456567335543343554788
	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

                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSSCCCCCCCCCCCSSSHHHHHHHHHCCCCHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
MEPPEGAGTGEIVKEAEVPQAALGVPAQGTGDNGHTPVEEEVGGIPVPAPGLLQVTERRQPLSSVSSLEVHFDLLDLTELTDMSDQELAEVFADSDDENLNTESPAGLHPLPRAGYLRSPSWTRTRAEQSHEKQPLGDPERQATVLDTFLTVERPQED

6emkG

0.09

0.08

3.13

1.08

SPARKS-K

-SSLHYASYHGRYLICVYLIQ-LGHDKHELIKT-------FKGNTCVHMKGHEQTLHLPRFINHRGENGRAPIHI----ACMNDYYQCLSLLIGVGADLWVTNGDTPLHVCLEYGSISCMKMLLNEGDNVRDKGNWKPIDVQTFEVGNIYSKVLKEV-

1vt4I3

0.09

0.08

3.18

1.11

MapAlign

GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG------

3cu9A

0.04

2.20

0.52

CEthreader

NQTLDPRDPDYEWKDMGPVIHSTASDNYNAIDPNVVFDQEGQPWLSFGSFWSGIQLIQLMKPAAQAELLTIASLFVSFDFCCRGIESTYKIAVGRSKDITGPYVDKNGVSMMQGGGTILDEGNDRWIGPGHCAVYFSGVSAILVNHAYDALKNGEPTL

6gapA

0.05

2.35

0.45

EigenThreader

GLESRVSALEKTSQIHSDTILRITQGLDDANKRIIALEQSRDDLVASVSDAQLAISRLESSIGALQTV--VNGLDSSVTQLGARVGQLETGLAELRVDHDNLVARVDTAERNIGSLTTELSTLTLRVTSIQADFESRISTLERTAVTSAGAPLNDGLT

3tb8A

0.19

0.17

5.53

0.34

FFAS-3D

-PAADGVGAASRDLEKHGAITSSNTAANNAACAWLEAQEEEKVGFPVPQVPL-------RPMTYKAAVDLSHFLKEKGGLEGLIRQDILDLWIYHTDWQNYTPGPGIRYPLTFGWCLVPVEPDKVEEANKGENTSLLHPVSLHGMDDPEREV------

5yfpH2

0.07

0.06

2.66

0.92

SPARKS-K

RDRSSVLILEKFWDTELDQKNVEGAQKFINSTKGRH-ILMNSANWMELNTTLVLIADKSRDKQNDFIVSQCYPLKDEEFSTKRDADECSRLLDVI--RKAKDDLCDIFHVEEENSKRIRESFRYLQSTQQTPGRENNRSPNKNKRRSMGGSITP----

2wk3A

0.15

0.04

1.28

0.42

CNFpred

---------------------------------------------------LYKIVPIK----DIRNLYVTFPIPDLQKYYKSNPGHYLGHLIGH---------------------------------------------------------------

6z2wE

0.06

2.44

0.83

DEthreader

AIKFLQWLKLIDINLVLLRQGYIIPYAI-QYKSDVL-IKVNLLKKNSRQTAEITILCLRWEQQAPKK-RHLNDEELSTVIDSL---LKPYTTLALVPGILARDG------QFARMVNIRSTDLISDITLDVTKGDIDASRRSLGIN--VVVTLRSSL-

1jmxA

0.05

2.30

0.89

MapAlign

PDQGDTFKVEVKGAYADGTPFNGSGSAILYNGYEWRGNVKVLRQVFAALDGEMKGRMFEAEHDERGLDFTAVKEGKARLLAVQGESEITLVGSGLAGKPDLGAGVEVTEVLEQTPTLVRLKARAAADAKPGQREVAVGTLKGVNLAV-----------

1jvrA

0.16

0.13

4.23

0.67

MUSTER

-------------------------HMGQIHGLSPTPIPKAPRGLSTHHLNFLQAAYRLQPGPSDFDFQQLRRFLKLAIWLNPIDYSLLASLIPKGYPGRVVEIINILQVSPSAPAAPVPTPICPTTTPPPPPPPSPEAHVPPPYVEPTTTQCF----

(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	0.4567

(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	6fz6A	0.49	4.44	0.061	0.778	model1_6fz6A.pdb.gz
2	3w5mA	0.49	5.01	0.028	0.823	model1_3w5mA.pdb.gz
3	6f8zA	0.49	4.72	0.054	0.797	model1_6f8zA.pdb.gz
4	2xsgA	0.49	4.82	0.034	0.817	model1_2xsgA.pdb.gz
5	6ysgA	0.49	4.78	0.066	0.804	model1_6ysgA.pdb.gz
6	6klgA	0.48	4.99	0.041	0.842	model1_6klgA.pdb.gz
7	3rf9A	0.48	4.55	0.076	0.778	model1_3rf9A.pdb.gz
8	2okxA	0.48	5.03	0.028	0.823	model1_2okxA.pdb.gz
9	2jd1A	0.48	5.24	0.068	0.848	model1_2jd1A.pdb.gz
10	1rw9A	0.48	4.67	0.070	0.778	model1_1rw9A.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:0043169	0.54	cation 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:0065007	0.90	biological regulation
GO:0050789	0.90	regulation of biological process
GO:0050794	0.89	regulation of cellular process
GO:0044699	0.83	single-organism process
GO:0009987	0.82	cellular process
GO:0044763	0.77	single-organism cellular process
GO:0051179	0.76	localization
GO:0060255	0.75	regulation of macromolecule metabolic process
GO:0006810	0.75	transport
GO:0044765	0.74	single-organism transport
GO:0051641	0.73	cellular localization
GO:0016043	0.73	cellular component organization
GO:0006928	0.73	movement of cell or subcellular component
GO:0048518	0.72	positive regulation of biological process
GO:0048490	0.72	anterograde synaptic vesicle transport
GO:0031175	0.72	neuron projection development
GO:0051050	0.71	positive regulation of transport
GO:0048522	0.71	positive regulation of cellular process
GO:0023051	0.71	regulation of signaling
GO:0010646	0.71	regulation of cell communication
GO:0001956	0.70	positive regulation of neurotransmitter secretion
GO:0032502	0.61	developmental process
GO:0044767	0.60	single-organism developmental process
GO:0010628	0.59	positive regulation of gene expression
GO:0009966	0.59	regulation of signal transduction
GO:0060159	0.58	regulation of dopamine receptor signaling pathway
GO:0048812	0.58	neuron projection morphogenesis
GO:0031532	0.58	actin cytoskeleton reorganization

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:0031083	1.00	BLOC-1 complex
GO:0044446	0.88	intracellular organelle part
GO:0043229	0.87	intracellular organelle
GO:0016020	0.87	membrane
GO:0044425	0.84	membrane part
GO:0098805	0.83	whole membrane
GO:0098588	0.83	bounding membrane of organelle
GO:0043232	0.83	intracellular non-membrane-bounded organelle
GO:0005789	0.83	endoplasmic reticulum membrane
GO:0030658	0.82	transport vesicle membrane
GO:0043197	0.81	dendritic spine
GO:0030672	0.81	synaptic vesicle membrane
GO:0030426	0.81	growth cone
GO:0030424	0.81	axon
GO:0014069	0.81	postsynaptic density
GO:0005737	0.70	cytoplasm
GO:0043231	0.60	intracellular membrane-bounded organelle
GO:0005886	0.57	plasma membrane
GO:0005829	0.57	cytosol
GO:0005634	0.51	nucleus

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	1i8qA	0.461	4.77	0.079	0.766	4.2.2.1	NA
2	0.060	1kyaA	0.455	5.22	0.063	0.829	1.10.3.2	NA
3	0.060	1gycA	0.462	4.99	0.043	0.810	1.10.3.2	NA
4	0.060	2qt6A	0.459	5.10	0.056	0.823	1.10.3.2	NA
5	0.060	2nvrA	0.446	5.02	0.048	0.785	3.5.1.98	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	2jcvB	0.365	5.26	0.079	0.665	0.17	NDP	complex1.pdb.gz	28,30,31,32,49,50,51
2	0.01	2jcvA	0.482	4.94	0.069	0.829	0.22	FOM	complex2.pdb.gz	52,104,106
3	0.01	2jcvA	0.482	4.94	0.069	0.829	0.12	NDP	complex3.pdb.gz	16,17,44,59,91
4	0.01	2jczB	0.436	5.59	0.060	0.842	0.14	NDP	complex4.pdb.gz	17,44,45,112
5	0.01	2ih8A	0.465	4.94	0.048	0.817	0.25	UUU	complex5.pdb.gz	118,120,124,132,134,135
6	0.01	3rasA	0.483	5.02	0.063	0.842	0.13	UUU	complex6.pdb.gz	76,80,124

	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.