D-I-TASSER P02647-D2

D-I-TASSER results for P02647-D2

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

Input Sequence in FASTA format

>P02647 (66 residues)
LGPVTQEFWDNLEKETEGLRQEMSKDLEEVKAKVQPYLDDFQKKWQEEMELYRQKVEPLR
AELQEG

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| LGPVTQEFWDNLEKETEGLRQEMSKDLEEVKAKVQPYLDDFQKKWQEEMELYRQKVEPLRAELQEG
Prediction	CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
Confidence	983468999988886899999999999999999858899999999999999999986589986229
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| LGPVTQEFWDNLEKETEGLRQEMSKDLEEVKAKVQPYLDDFQKKWQEEMELYRQKVEPLRAELQEG
Prediction	744435403741464164036314541551364044205513641464155146414413641588
	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

                   |                   |                   |

SS
Seq

CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
LGPVTQEFWDNLEKETEGLRQEMSKDLEEVKAKVQPYLDDFQKKWQEEMELYRQKVEPLRAELQEG

2qa7C

0.08

3.05

1.67

DEthreader

GLKAQLENMKTESQRVVLQLKGHVSELEADLAEQQHLRQQAADDCEFLRAELDELRRQREDTEKAQ

6cfeA

0.23

7.14

1.63

HHsearch

LTPVAEETRARLSKELQAAQARLGADMEDVCGRLVQYRGEVQAMLGQSTEELRVRLATHLNKLRQR

6r17A

0.11

3.86

1.67

DEthreader

RQKDHALMTNFRNSLKTKVSDLTEKLEERIYQIYNDHNKIIQEKLQEFTQKMAKISHLETELKQVC

4tqlA2

0.15

5.09

0.82

SPARKS-K

MKKLYDEAKKKIEQMIQQIKQGDKQKMEELLKRAKEEMKKVKDKMKQVAEELIKKILQLIEKAKEI

1o4vA

0.09

3.44

0.53

MapAlign

MGSDSDLPVMKQAAEAKNAGILAASILGIPEIARKVKEYKERMKREVLEKAQRLEQIGYKEYLNQ-

1t1mC

0.09

3.45

0.39

CEthreader

LNPINDVIRLVFPSPTTEQREKWVKKAKEIVEEGKIAIRNIRREILKKIKEDQKEGLIPEDDAKRL

1av1A

1.00

28.00

0.81

MUSTER

LGPVTQEFWDNLEKETEGLRQEMSKDLEEVKAKVQPYLDDFQKKWQEEMELYRQKVEPLRAELQEG

2kc3A

0.23

7.14

1.61

HHsearch

LTPVAEETRARLSKELQAAQARLGADMEDVCGRLVQYRGEVQAMLGQSTEELRVRLASHLRKLRKR

6cfeA

0.23

7.12

0.82

FFAS-3D

LTPVAEETRARLSKELQAAQARLGADMEDVCGRLVQYRGEVQAMLGQSTEELRVRLATHLNKLRQ-

4ehpB

0.06

2.64

0.40

EigenThreader

PSLEERLESIISGAARDDRRERIVAECNAVRQALQDLLSEYMGNAGRKERNSAIDKMTKKTRDLRR

(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	0.4565

(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	5izsA	0.86	1.24	0.125	0.970	model1_5izsA.pdb.gz
2	5j0lA	0.85	1.33	0.106	1.000	model1_5j0lA.pdb.gz
3	7jh5A	0.85	1.48	0.106	1.000	model1_7jh5A.pdb.gz
4	3pmrA1	0.83	1.37	0.106	1.000	model1_3pmrA1.pdb.gz
5	6ldiC	0.83	1.62	0.182	1.000	model1_6ldiC.pdb.gz
6	5tw1D1	0.83	1.47	0.182	1.000	model1_5tw1D1.pdb.gz
7	4tqlA	0.83	1.34	0.188	0.970	model1_4tqlA.pdb.gz
8	5wp3B	0.82	1.47	0.108	0.985	model1_5wp3B.pdb.gz
9	6vvsD	0.82	1.49	0.182	1.000	model1_6vvsD.pdb.gz
10	1is1A	0.82	1.57	0.121	1.000	model1_1is1A.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:0060228	1.00	phosphatidylcholine-sterol O-acyltransferase activator activity
GO:0031210	1.00	phosphatidylcholine binding
GO:0017127	1.00	cholesterol transporter activity
GO:0015485	1.00	cholesterol binding
GO:0005102	0.68	receptor binding
GO:0070325	0.65	lipoprotein particle receptor binding
GO:0070653	0.63	high-density lipoprotein particle receptor 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:0044763	0.99	single-organism cellular process
GO:0044710	0.99	single-organism metabolic process
GO:0044238	0.99	primary metabolic process
GO:0044237	0.99	cellular metabolic process
GO:0043170	0.99	macromolecule metabolic process
GO:0065007	0.84	biological regulation
GO:0050789	0.83	regulation of biological process
GO:0050794	0.81	regulation of cellular process
GO:0050896	0.79	response to stimulus
GO:0048518	0.79	positive regulation of biological process
GO:0044281	0.79	small molecule metabolic process
GO:1901576	0.78	organic substance biosynthetic process
GO:0080090	0.78	regulation of primary metabolic process
GO:0048522	0.78	positive regulation of cellular process
GO:0031323	0.78	regulation of cellular metabolic process
GO:1901360	0.77	organic cyclic compound metabolic process
GO:0065008	0.77	regulation of biological quality
GO:0051239	0.77	regulation of multicellular organismal process
GO:0048856	0.77	anatomical structure development
GO:0044767	0.77	single-organism developmental process
GO:0044765	0.77	single-organism transport
GO:0031326	0.77	regulation of cellular biosynthetic process
GO:0031325	0.77	positive regulation of cellular metabolic process
GO:0006807	0.77	nitrogen compound metabolic process
GO:0006629	0.77	lipid metabolic process
GO:0070328	0.76	triglyceride homeostasis
GO:0051006	0.76	positive regulation of lipoprotein lipase activity
GO:0046470	0.76	phosphatidylcholine metabolic process
GO:0045723	0.76	positive regulation of fatty acid biosynthetic process
GO:0044255	0.76	cellular lipid metabolic process
GO:0044248	0.76	cellular catabolic process
GO:0043691	0.76	reverse cholesterol transport
GO:0042632	0.76	cholesterol homeostasis
GO:0042157	0.76	lipoprotein metabolic process
GO:0034380	0.76	high-density lipoprotein particle assembly
GO:0033700	0.76	phospholipid efflux
GO:0033344	0.76	cholesterol efflux
GO:0031102	0.76	neuron projection regeneration
GO:0030300	0.76	regulation of intestinal cholesterol absorption
GO:0016042	0.76	lipid catabolic process
GO:0010898	0.76	positive regulation of triglyceride catabolic process
GO:0010873	0.76	positive regulation of cholesterol esterification
GO:0006695	0.76	cholesterol biosynthetic process
GO:0034369	0.74	plasma lipoprotein particle remodeling
GO:0019433	0.74	triglyceride catabolic process
GO:0034372	0.69	very-low-density lipoprotein particle remodeling

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:0044421	0.99	extracellular region part
GO:0072562	0.97	blood microparticle
GO:0042627	0.97	chylomicron
GO:0034364	0.97	high-density lipoprotein particle
GO:0044464	0.64	cell part
GO:0044424	0.54	intracellular 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	0.126	2w5jA	0.698	1.71	0.000	0.924	3.6.3.14	NA
2	0.095	1a91A	0.661	2.34	0.062	0.985	3.6.3.14	NA
3	0.089	1joyA	0.578	2.50	0.068	0.894	2.7.13.3	NA
4	0.073	2wieA	0.649	2.17	0.032	0.955	3.6.3.14	NA
5	0.067	1wu0A	0.651	2.40	0.094	0.970	3.6.3.14	47

	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:

No Binding sites was predicted

Click to view	Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues

	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.