D-I-TASSER Q6PL18-D2

D-I-TASSER results for Q6PL18-D2

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

Input Sequence in FASTA format

>Q6PL18 (115 residues)
SSFEKNVEITEQLANGRHFTRQLARQQADKKKEEHREDKVIPVTRSLRARNIVQSTEHLH
EDNGDVEVRRSCRIRSRYSGVNQSMLFDKLITNTAEAVLQKMDDMKKMRRQRMRE

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| SSFEKNVEITEQLANGRHFTRQLARQQADKKKEEHREDKVIPVTRSLRARNIVQSTEHLHEDNGDVEVRRSCRIRSRYSGVNQSMLFDKLITNTAEAVLQKMDDMKKMRRQRMRE
Prediction	CCCCHHHHHHHHHCCCCHHHHHHHHHHCCCHHHCCCCCCCCCCCCCHHHCCCCCCCHHHHHHCCCSSSSSHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
Confidence	9731235777752364323334445412310320321133421012132166542001334318801110222233331100578899988668999999999899999987239
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| SSFEKNVEITEQLANGRHFTRQLARQQADKKKEEHREDKVIPVTRSLRARNIVQSTEHLHEDNGDVEVRRSCRIRSRYSGVNQSMLFDKLITNTAEAVLQKMDDMKKMRRQRMRE
Prediction	8545543533574254441345255454566566255443342445254464464465346565424234424345425424331112312343143115415515534555568
	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

CCCCHHHHHHHHHCCCCHHHHHHHHHHCCCHHHCCCCCCCCCCCCCHHHCCCCCCCHHHHHHCCCSSSSSHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
SSFEKNVEITEQLANGRHFTRQLARQQADKKKEEHREDKVIPVTRSLRARNIVQSTEHLHEDNGDVEVRRSCRIRSRYSGVNQSMLFDKLITNTAEAVLQKMDDMKKMRRQRMRE

1p4pA

0.04

2.17

0.46

CEthreader

LTRSNGTTLEYSQITDADNATKAVETLKNSIKLEEIKEGTVTLKRLNDTAGSNKKTGKWEDSTSTLTISADSKKTKDLVFLTDGTITVQQYNTAGTSLEGSASEIKNLSELKNAL

6yvuB

0.08

3.11

0.58

EigenThreader

EDEKMKFQESLKKVDEIKAQRKEIKDRISSCSSKEKTLVLERRELEGTRVSLEERTKNLVSKMEKAEKTLKSTKHSISEAENMLEELRGQQTEHETEIKDLTQLLEKERSILDDI

6zywd

0.11

0.09

3.12

0.33

FFAS-3D

DYIWKESNEYKTQEEIRDTKKALIKERNKFNYNTRECQTINPSIRERGVSTEPPPSDTIC------------------GNITQWEIFD--------AYYAEIMKDHQIENKKKKE

6ybtu

0.10

3.82

1.17

SPARKS-K

QTIEERKERLESLNIQREKLEQREAELQKVRKAEEERLRQEAKEREKERILQEHEQIKKKTVRERLEQIKKTELGAKAFKDIEELDPDFIMAKQVEQLEKEKKELQERLKNQEKK

5on7A

0.10

0.06

2.26

0.47

CNFpred

PSIDTLDDLAQRSDFFEIMDMLDKRLNDKGKYWRHVA--------------------------------------------KSLTVLDYLVRFGSENCVLWCRENFYVIKTLREF

1xi5A

0.06

0.05

2.29

0.83

DEthreader

AEAPK-GILRTPLNKY-LSEGDIAETGVNVPAQCTAVAGN-EELVNFSLVLEQL--CNEPKAD--KDTA-TCYD---MPYFIQV-MKEYLTKVDKLDASESLRKEEEQATE-TQ-

1i6vD6

0.11

4.05

0.76

MapAlign

LSLEDVHFLIKAAEAGEVREVPVRSPLTCQTRYGVCQKCYGYDLSMARPVSIGEGTDITQGLPRVIELFEARRPKAKALTRGAIDPHQLLEAKGPEAVERYLVDEIQKVYRAQGV

2w0cT

0.10

3.58

0.59

MUSTER

NFLTKNFVWILAAGVGVWFYQKADNAAKTATKADFLAELQFLVNGSNYKFPNAGFVLTRDALQDDFIAYDDRIKAWLGTHDRHKDFLAEILDHERRKLIGNIIDASTIRAASGVE

2pffB

0.18

0.17

5.67

0.64

HHsearch

TTLVKTKEITARIMAKRPFDKKWLENPSNT-PDKDLLSIVTAKLLGFTLRSHSQGAVAIAETDSWESFFVSVRKRYPNTSLPPSILEDSLENNEGVP--SPMLSISNLTKSLSLE

1i6vD6

0.04

2.17

0.39

CEthreader

VREVPVRSPLTCQTRYGVCQKCYGYDLSMARPVSIGEAVGVVAAESIGEPGTQLTMRTGTDITQGLPRVARRPKAKALTRGAIDPHQLLEAKGPEAVERYLVDEIQKVYRAQGVK

(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	0.4795

(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	1eflA	0.52	4.41	0.089	0.939	model1_1eflA.pdb.gz
2	1o0sA	0.51	4.65	0.054	0.930	model1_1o0sA.pdb.gz
3	1l8wD	0.51	4.71	0.045	0.930	model1_1l8wD.pdb.gz
4	2aw5B	0.50	4.47	0.073	0.904	model1_2aw5B.pdb.gz
5	4zpjA	0.50	4.34	0.071	0.852	model1_4zpjA.pdb.gz
6	6te8A	0.50	4.18	0.055	0.835	model1_6te8A.pdb.gz
7	6shuA	0.50	4.03	0.058	0.809	model1_6shuA.pdb.gz
8	6w29A	0.50	5.00	0.027	0.939	model1_6w29A.pdb.gz
9	6a2jA	0.49	4.49	0.069	0.835	model1_6a2jA.pdb.gz
10	6y9uA	0.49	4.10	0.114	0.800	model1_6y9uA.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:0042393	1.00	histone binding
GO:0016887	1.00	ATPase activity
GO:0003682	1.00	chromatin 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:0045944	1.00	positive regulation of transcription from RNA polymerase II promoter
GO:0031936	1.00	negative regulation of chromatin silencing
GO:0009987	0.61	cellular process

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:0044424	1.00	intracellular part
GO:0043229	0.96	intracellular organelle
GO:0043227	0.96	membrane-bounded organelle
GO:0005634	0.95	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	2r8jA	0.456	4.75	0.075	0.774	2.7.7.7	NA
2	0.060	2jfbA	0.377	4.46	0.043	0.670	2.5.1.9	NA
3	0.060	2aw5B	0.503	4.47	0.073	0.904	1.1.1.40	NA
4	0.060	3n2zB	0.445	4.44	0.065	0.791	3.4.16.2	9
5	0.060	2p2wA	0.455	4.44	0.031	0.800	2.3.3.-	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	1gq2K	0.533	4.36	0.071	0.948	0.38	NA	complex1.pdb.gz	73,74,75,77
2	0.01	1gz4B	0.513	4.58	0.063	0.957	0.14	ATP	complex2.pdb.gz	47,48,95
3	0.01	1gq2G	0.534	4.44	0.071	0.957	0.35	NA	complex3.pdb.gz	74,75,76,77
4	0.01	1pj2A	0.530	4.45	0.045	0.930	0.13	MLT	complex4.pdb.gz	11,12,89
5	0.01	1gz3A	0.530	4.36	0.036	0.930	0.16	ATP	complex5.pdb.gz	74,75,77,80,88
6	0.01	1do8B	0.525	4.51	0.089	0.948	0.12	NAD	complex6.pdb.gz	14,65,66
7	0.01	1do8A	0.523	4.42	0.089	0.939	0.16	OXL	complex7.pdb.gz	11,60,92
8	0.01	1pjlA	0.493	4.35	0.046	0.835	0.13	NAD	complex8.pdb.gz	64,65,91
9	0.01	1llqA	0.507	4.76	0.054	0.939	0.11	NAD	complex9.pdb.gz	65,66,67,76,80,82
10	0.01	1pjlF	0.502	4.51	0.071	0.913	0.16	NAD	complex10.pdb.gz	76,77,80

	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.