D-I-TASSER P25445-D1

D-I-TASSER results for P25445-D1

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

Input Sequence in FASTA format

>P25445 (166 residues)
MLGIWTLLPLVLTSVARLSSKSVNAQVTDINSKGLELRKTVTTVETQNLEGLHHDGQFCH
KPCPPGERKARDCTVNGDEPDCVPCQEGKEYTDKAHFSSKCRRCRLCDEGHGLEVEINCT
RTQNTKCRCKPNFFCNSTVCEHCDPCTKCEHGIIKECTLTSNTKCK

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MLGIWTLLPLVLTSVARLSSKSVNAQVTDINSKGLELRKTVTTVETQNLEGLHHDGQFCHKPCPPGERKARDCTVNGDEPDCVPCQEGKEYTDKAHFSSKCRRCRLCDEGHGLEVEINCTRTQNTKCRCKPNFFCNSTVCEHCDPCTKCEHGIIKECTLTSNTKCK
Prediction	CCCSHHHHHHHHHHCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCSSCCCCSSCCCCCCCCSSSCCCCCCCCCCCSSSCCCCCSSCCCCCCCCCCSCCCCCCCCCCCSSSCCCCCCCCCSSCCCCCSSSCCCCCCCCCCCCCCCCCSSSCCCCCCCCCCC
Confidence	9420677888863234456777776411368775312564243236788865557986638999992571268899988711117999652478899985615777777678178637878888546289983567999711436887999848248788776169
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MLGIWTLLPLVLTSVARLSSKSVNAQVTDINSKGLELRKTVTTVETQNLEGLHHDGQFCHKPCPPGERKARDCTVNGDEPDCVPCQEGKEYTDKAHFSSKCRRCRLCDEGHGLEVEINCTRTQNTKCRCKPNFFCNSTVCEHCDPCTKCEHGIIKECTLTSNTKCK
Prediction	4322333222312121331455352433435463143444254353525734156253016514334323541556574441441552441254434364143144145434343344134444240414723113674254145146156134661466533558
	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

                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCSHHHHHHHHHHCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCCCCCCCSSCCCCSSCCCCCCCCSSSCCCCCCCCCCCSSSCCCCCSSCCCCCCCCCCSCCCCCCCCCCCSSSCCCCCCCCCSSCCCCCSSSCCCCCCCCCCCCCCCCCSSSCCCCCCCCCCC
MLGIWTLLPLVLTSVARLSSKSVNAQVTDINSKGLELRKTVTTVETQNLEGLHHDGQFCHKPCPPGERKARDCTVNGDEPDCVPCQEGKEYTDKAHFSSKCRRCRLCDEGHGLEVEINCTRTQNTKCRCKPNFFCNSTVCEHCDPCTKCEHGIIKECTLTSNTKCK

3qd6R

0.27

0.19

5.72

1.00

DEthreader

-----------------------------------------------CREKQYLINSQCCSLCQPGQKL-VSDCTEFTETECLPCGE-SEFLDTWNRETHCHQHKYCDPNLGLRVQQKGTSETDTICTCEEGWHCTSEACESCVLHR-SC---KQIATGVSDTICE

3qd6R

0.30

0.20

6.21

3.87

SPARKS-K

-----------------------------------------------CREKQYLINSQCCSLCQPGQKLVSDC-TEFTETECLPCGES-EFLDTWNRETHCHQHKYCDPNLGLRVQQKGTSETDTICTCEEGWHCTSEACESCVLHRSCK----QIATGVSDTICE

3ij2X

0.27

0.19

5.74

0.82

MapAlign

---------------------------------------------ETCSTGLYTHSGECCKACNLGEGVAQPCGA--DQTVCEPCLDSVTFSDVVSATEPCKPCTEC--LGLQSMSAPCVEADDAVCRCAYGYYQDEETG-HCEACSVCESGLVFSCQDKQNTVCE

3ij2X

0.27

0.19

5.74

0.67

CEthreader

---------------------------------------------ETCSTGLYTHSGECCKACNLGEGVAQPCG--ADQTVCEPCLDSVTFSDVVSATEPCKPCTECLG--LQSMSAPCVEADDAVCRCAYGYYQDEE-TGHCEACSVCEVGLVFSCQDKQNTVCE

5dmjA

0.31

0.22

6.73

1.89

MUSTER

---------------------------------------------TACREKQYLINSQCCSLCQPGQKLVSDCTEF-TETECLPCGES-EFLDTWNRETHCHQHKYCDPNLGLRVQQKGTSETDTICTCEEGWHCTSEACESCVLHRSCSPGVKQIATGVSDTICE

3qd6R

0.31

0.21

6.37

1.75

HHsearch

-----------------------------------------------CREKQYLINSQCCSLCQPGQKLVSDCTE-FTETECLPCGES-EFLDTWNRETHCHQHKYCDPNLGLRVQQKGTSETDTICTCEEGWHCTSEACESCVLHRSC----KQIATGVSDTICE

3qd6R

0.30

0.20

6.21

1.12

FFAS-3D

-----------------------------------------------CREKQYLINSQCCSLCQPGQKLVSDCTEFTE-TECLPCGES-EFLDTWNRETHCHQHKYCDPNLGLRVQQKGTSETDTICTCEEGWHCTSEACESCVLHRSCKQ----IATGVSDTICE

2uwiA

0.24

0.17

5.27

1.03

EigenThreader

---------------------------------------------CEQGVSYYNQELKCCKLCKPGTYSDHRCDK-YSDTICGHCP-SDTFTSIYNRSPWCHSCRGPCGT-NRVEVTPCTPTTNRICHCDSNSYCLSDGNCVCAKTKCGRGYGKKGEDEMGNTICK

1extA

0.24

0.17

5.44

2.42

CNFpred

---------------------------------------------SVCPQGKYIHNSICCTKCHKGTYLYNDCPGPGQDTDCRECES-GSFTASENHLRHCLSCSKCRKEMGQVEISSCTVDRDTVCGCRKNQYRHYWNLFQCFNCSLCLNGTHLSCQEKQNTVCT

3ij2X

0.21

0.14

4.60

0.83

DEthreader

----------------------------------------------ETCSTGLYTHSGECKACNLGEGVAQPCGAD--QTVCEPCLDSVTFSDVVSATEPCKPCTECL-GL-QSMSAPCVEADDAVCRCAYGYYQDEET-GHCEACSVCEVGSGLVSCQQNTVCEE

(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	0.5611

(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	3qd6R	0.63	1.47	0.301	0.681	model1_3qd6R.pdb.gz
2	3me2R	0.61	2.41	0.248	0.705	model1_3me2R.pdb.gz
3	3alqR	0.60	2.13	0.291	0.705	model1_3alqR.pdb.gz
4	1extA	0.60	2.64	0.217	0.723	model1_1extA.pdb.gz
5	2hevR	0.59	2.33	0.230	0.681	model1_2hevR.pdb.gz
6	2uwiA	0.58	2.45	0.276	0.693	model1_2uwiA.pdb.gz
7	5dmjA	0.58	2.73	0.252	0.693	model1_5dmjA.pdb.gz
8	3k51B	0.57	2.25	0.259	0.675	model1_3k51B.pdb.gz
9	3ij2X	0.57	2.82	0.252	0.693	model1_3ij2X.pdb.gz
10	1d4vA	0.54	2.07	0.287	0.602	model1_1d4vA.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:0004872	0.98	receptor activity
GO:0005031	0.97	tumor necrosis factor-activated 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	0.98	regulation of cellular process
GO:0042981	0.96	regulation of apoptotic process
GO:0050896	0.92	response to stimulus
GO:0044699	0.91	single-organism process
GO:1901700	0.90	response to oxygen-containing compound
GO:0043207	0.90	response to external biotic stimulus
GO:0010033	0.90	response to organic substance
GO:0006952	0.90	defense response
GO:0033993	0.89	response to lipid
GO:0042127	0.88	regulation of cell proliferation
GO:0032496	0.88	response to lipopolysaccharide
GO:0007165	0.88	signal transduction
GO:0006954	0.88	inflammatory response
GO:0002376	0.88	immune system process
GO:0097190	0.87	apoptotic signaling pathway
GO:0032502	0.87	developmental process
GO:0006955	0.87	immune response
GO:0048856	0.86	anatomical structure development
GO:0044767	0.86	single-organism developmental process
GO:0048518	0.83	positive regulation of biological process
GO:0048522	0.82	positive regulation of cellular process
GO:0080090	0.78	regulation of primary metabolic process
GO:0060255	0.78	regulation of macromolecule metabolic process
GO:0051246	0.77	regulation of protein metabolic process
GO:0031323	0.77	regulation of cellular metabolic process
GO:0031325	0.76	positive regulation of cellular metabolic process
GO:0010604	0.76	positive regulation of macromolecule metabolic process
GO:0048583	0.75	regulation of response to stimulus
GO:0032270	0.75	positive regulation of cellular protein metabolic process
GO:0048584	0.73	positive regulation of response to stimulus
GO:0009966	0.73	regulation of signal transduction
GO:0001932	0.73	regulation of protein phosphorylation
GO:0001934	0.72	positive regulation of protein phosphorylation
GO:1902533	0.71	positive regulation of intracellular signal transduction
GO:0043410	0.70	positive regulation of MAPK cascade
GO:0032501	0.64	multicellular organismal process
GO:0044707	0.62	single-multicellular organism process
GO:0007275	0.61	multicellular organism development

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	1.00	cell part
GO:0044425	0.89	membrane part
GO:0044459	0.88	plasma membrane part
GO:0031224	0.86	intrinsic component of membrane
GO:0005887	0.85	integral component of plasma membrane
GO:0044424	0.74	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	0.060	1mo7A	0.266	5.42	0.032	0.482	3.6.3.9	NA
2	0.060	1fo4A	0.376	5.74	0.057	0.723	1.17.1.4	NA
3	0.060	3kf5A	0.397	5.54	0.038	0.723	3.2.1.26	NA
4	0.060	1mhsA	0.401	6.06	0.064	0.819	3.6.3.6	29
5	0.060	2vn4A	0.402	5.75	0.046	0.771	3.2.1.3	45

	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	0.05	2aw21	0.534	1.75	0.323	0.596	1.26	III	complex1.pdb.gz	49,50,51,58,59,61,62,64,67,70,76,77,78,79,80,81,82,84,95
2	0.04	1jma0	0.468	2.95	0.276	0.578	1.20	III	complex2.pdb.gz	61,62,64,65,66,67,70,74,76,77,78,79,80,81,82,83,84,120,121,122
3	0.04	1tnr1	0.598	2.25	0.231	0.705	0.66	III	complex3.pdb.gz	108,109,110,111
4	0.01	3mylX	0.438	5.41	0.060	0.801	0.64	POP	complex4.pdb.gz	31,32,33,34,35,45,53,54

	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.