D-I-TASSER P05981-D1

D-I-TASSER results for P05981-D1

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

Input Sequence in FASTA format

>P05981 (151 residues)
MAQKEGGRTVPCCSRPKVAALTAGTLLLLTAIGAASWAIVAVLLRSDQEPLYPVQVSSAD
ARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRALTHSELDVRTAGANGTSGFFCV
DEGRLPHTQRLLEVISVCDCPRGRFLAAICQ

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MAQKEGGRTVPCCSRPKVAALTAGTLLLLTAIGAASWAIVAVLLRSDQEPLYPVQVSSADARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRALTHSELDVRTAGANGTSGFFCVDEGRLPHTQRLLEVISVCDCPRGRFLAAICQ
Prediction	CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCSSSSCCCCCSSSSSSCCCCSSSSSSCCCCCHHHHHCCHHHHCCSSSSSCCSSSCCCCCCCCCCCSSSSCCCCCCHHHHHHHHSSSCCCCCCCSSSSSSC
Confidence	9743478644301474004779999999976647676544420015777741234167442799884788658656426766355413356536423321113431234788777548975666753452555222314899827777629
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MAQKEGGRTVPCCSRPKVAALTAGTLLLLTAIGAASWAIVAVLLRSDQEPLYPVQVSSADARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRALTHSELDVRTAGANGTSGFFCVDEGRLPHTQRLLEVISVCDCPRGRFLAAICQ
Prediction	7555745451322243310001002113123332322100111243574313434334443302023554441332022433541352415422214314343331543455354320114576152244035103306155342141308
	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

CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCSSSSCCCCCSSSSSSCCCCSSSSSSCCCCCHHHHHCCHHHHCCSSSSSCCSSSCCCCCCCCCCCSSSSCCCCCCHHHHHHHHSSSCCCCCCCSSSSSSC
MAQKEGGRTVPCCSRPKVAALTAGTLLLLTAIGAASWAIVAVLLRSDQEPLYPVQVSSADARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRALTHSELDVRTAGANGTSGFFCVDEGRLPHTQRLLEVISVCDCPRGRFLAAICQ

1cz7D

0.06

0.05

2.02

0.83

DEthreader

-TEVHLQRTELLRCNEQQAAELETCKEQLFQSNMERKELHNTVMDLRGIRVVPLIQAL-------G----YNIC-IF-AYKTYTMDVGVPRTVDL------FLEIYVLYDQKDM-E----I-RMAKNNKN--DIYVS----RSHAVTK---

1z8gA1

0.99

0.68

18.92

2.36

SPARKS-K

------------------------------------------------EPLYPVQVSSADARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRALTHSELDVRTAGAAGTSGFFCVDEGRLPHTQRLLEVISVCDCPRGRFLAAICQ

1z8gA

0.99

0.66

18.55

0.82

MapAlign

--------------------------------------------------LYPVQVSSADARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRALTHSELDVRTAGAAGTSGFFCVDEGRLPHTQRLLEVISVCDCPRGRFLAAICQ

1z8gA1

0.99

0.68

18.92

0.92

CEthreader

------------------------------------------------EPLYPVQVSSADARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRALTHSELDVRTAGAAGTSGFFCVDEGRLPHTQRLLEVISVCDCPRGRFLAAICQ

1z8gA1

0.99

0.68

18.92

1.86

MUSTER

------------------------------------------------EPLYPVQVSSADARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRALTHSELDVRTAGAAGTSGFFCVDEGRLPHTQRLLEVISVCDCPRGRFLAAICQ

1z8gA1

0.99

0.68

18.92

3.83

HHsearch

------------------------------------------------EPLYPVQVSSADARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRALTHSELDVRTAGAAGTSGFFCVDEGRLPHTQRLLEVISVCDCPRGRFLAAICQ

1z8gA1

0.99

0.68

18.92

1.52

FFAS-3D

------------------------------------------------EPLYPVQVSSADARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRALTHSELDVRTAGAAGTSGFFCVDEGRLPHTQRLLEVISVCDCPRGRFLAAICQ

2ip4A

0.13

4.36

0.63

EigenThreader

LVEGPTQKAAIEGSKAFAKGLELEALAYLEEVGHQAKQAVANILNRALEGEEATALTDGYRGVVYAGLKVLEFNAR--FGDPEAQALLPLVAEGKEGAAACVVLAAPGYPESPRKGIPLHVPEPPEG---VLVFHAGTGGRGGRVLNVGLG

1o5eL

0.99

0.67

18.74

1.38

CNFpred

-------------------------------------------------PLYPVQVSSADARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRALTHSELDVRTAGAAGTSGFFCVDEGRLPHTQRLLEVISVCDCPRGRFLAAICQ

5l43A

0.06

0.05

2.06

0.83

DEthreader

DTE-APTFDNTAALERSGQVLTRVSAVFFNQSSSDTN--NTAKSRGLPGKYVIPLVLP--TGQP---------GLAELTDRARERHRASIQRGV----LEPDFYAEKVLKERY--IDGRQMRPYFERVLGI-LMTFEM--------YKLVP

(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	0.5383

(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	1z8gA1	0.64	1.29	0.981	0.682	model1_1z8gA1.pdb.gz
2	6kd5A	0.57	3.31	0.188	0.715	model1_6kd5A.pdb.gz
3	5a2eA	0.56	3.50	0.087	0.742	model1_5a2eA.pdb.gz
4	5ze3A	0.55	3.29	0.105	0.729	model1_5ze3A.pdb.gz
5	1by2A	0.53	2.69	0.153	0.649	model1_1by2A.pdb.gz
6	7bzzA	0.53	2.63	0.093	0.642	model1_7bzzA.pdb.gz
7	2xrcA2	0.53	3.44	0.137	0.715	model1_2xrcA2.pdb.gz
8	6sa4A	0.52	2.57	0.149	0.623	model1_6sa4A.pdb.gz
9	6j02A	0.52	2.55	0.151	0.616	model1_6j02A.pdb.gz
10	2oyaA	0.46	2.56	0.125	0.556	model1_2oyaA.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:0015269	1.00	calcium-activated potassium channel activity
GO:0008236	1.00	serine-type peptidase 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:0050896	1.00	response to stimulus
GO:0030162	1.00	regulation of proteolysis
GO:0019538	1.00	protein metabolic process
GO:0044699	0.96	single-organism process
GO:0009987	0.96	cellular process
GO:0050794	0.95	regulation of cellular process
GO:0044763	0.95	single-organism cellular process
GO:2000611	0.94	positive regulation of thyroid hormone generation
GO:2000347	0.94	positive regulation of hepatocyte proliferation
GO:0097195	0.94	pilomotor reflex
GO:0097066	0.94	response to thyroid hormone
GO:0090103	0.94	cochlea morphogenesis
GO:0071805	0.94	potassium ion transmembrane transport
GO:0050910	0.94	detection of mechanical stimulus involved in sensory perception of sound
GO:0050680	0.94	negative regulation of epithelial cell proliferation
GO:0043923	0.94	positive regulation by host of viral transcription
GO:0043066	0.94	negative regulation of apoptotic process
GO:0034769	0.94	basement membrane disassembly
GO:0030307	0.94	positive regulation of cell growth
GO:0010756	0.94	positive regulation of plasminogen activation
GO:0010719	0.94	negative regulation of epithelial to mesenchymal transition
GO:0008360	0.94	regulation of cell shape
GO:0006508	0.94	proteolysis

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:0043025	1.00	neuronal cell body
GO:0031965	1.00	nuclear membrane
GO:0009986	1.00	cell surface
GO:0005911	1.00	cell-cell junction
GO:0005887	1.00	integral component of plasma membrane
GO:0005886	1.00	plasma membrane
GO:0005789	1.00	endoplasmic reticulum membrane
GO:0005737	0.91	cytoplasm

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	3hz3A	0.434	5.04	0.056	0.795	2.4.1.5	NA
2	0.060	1ultA	0.416	4.57	0.043	0.682	6.2.1.3	73
3	0.060	3l8cB	0.408	4.95	0.085	0.689	6.1.1.13	NA
4	0.060	3k1dA	0.415	5.08	0.050	0.715	2.4.1.18	NA
5	0.060	3b8cB	0.417	5.00	0.038	0.689	3.6.3.6	86

	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	0.13	1z8gA	0.644	1.29	0.981	0.682	0.12	III	complex1.pdb.gz	89,90,93,94,96,129,130,131
2	0.01	3pt6B	0.303	5.32	0.072	0.570	0.15	SAH	complex2.pdb.gz	78,79,80,105,106
3	0.01	1gm5A	0.431	4.72	0.060	0.702	0.20	QNA	complex3.pdb.gz	71,72,73,144
4	0.01	1n6m0	0.409	4.16	0.065	0.603	0.14	III	complex4.pdb.gz	17,26,29,33,36,37,39,40,91,92
5	0.01	3av6A	0.342	5.57	0.066	0.649	0.19	SAM	complex5.pdb.gz	71,72,121,139,142

	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.