D-I-TASSER P54646-D1

D-I-TASSER results for P54646-D1

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

Input Sequence in FASTA format

>P54646 (95 residues)
MAEKQKHDGRVKIGHYVLGDTLGVGTFGKVKIGEHQLTGHKVAVKILNRQKIRSLDVVGK
IKREIQNLKLFRHPHIIKLYQVISTPTDFFMVMEY

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MAEKQKHDGRVKIGHYVLGDTLGVGTFGKVKIGEHQLTGHKVAVKILNRQKIRSLDVVGKIKREIQNLKLFRHPHIIKLYQVISTPTDFFMVMEY
Prediction	CCCCCCCCCCCSSCCSSSSSSSSSCCCSSSSSSSSCCCCCSSSSSSSSHHHCCCCCHHHHHHHHHHHHHHCCCCCSCCSSSSSSCCCSSSSSSCC
Confidence	98645568984560679987765334669999999889969999999788705512899999999999748997472189998349959999619
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MAEKQKHDGRVKIGHYVLGDTLGVGTFGKVKIGEHQLTGHKVAVKILNRQKIRSLDVVGKIKREIQNLKLFRHPHIIKLYQVISTPTDFFMVMEY
Prediction	75556767544404504044304623303022031363644000000427405567136404320400542644200201111316730000027
	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

                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCSSCCSSSSSSSSSCCCSSSSSSSSCCCCCSSSSSSSSHHHCCCCCHHHHHHHHHHHHHHCCCCCSCCSSSSSSCCCSSSSSSCC
MAEKQKHDGRVKIGHYVLGDTLGVGTFGKVKIGEHQLTGHKVAVKILNRQKIRSLDVVGKIKREIQNLKLFRHPHIIKLYQVISTPTDFFMVMEY

2qnjB

0.35

0.34

10.06

1.50

DEthreader

-GAMGSDEQPHIG-NYRLLKTIGKGNFAKVKLARHILTGREVAIKIIDKTQL-NPTSLQKLFREVRIMKILNHPNIVKLFEVIETEKTLYLIMEY

3a7hB1

0.25

0.24

7.52

1.95

SPARKS-K

GLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAE--DEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEY

2wu6A1

0.22

0.19

5.99

0.37

MapAlign

--------IGDWLQRYEIVGNLGEGTFGKVVECLDHAGKSQVALKIIRN----VGKYREAARLEINVLKKIKKFLCVLMSDWFNFHGHMCIAFEL

2qnjB

0.38

0.37

10.92

0.23

CEthreader

--GAMGSDEQPHIGNYRLLKTIGKGNFAKVKLARHILTGREVAIKIIDKTQL-NPTSLQKLFREVRIMKILNHPNIVKLFEVIETEKTLYLIMEY

2y94A

0.92

0.86

24.24

1.42

MUSTER

------HDGRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEY

2y94A

0.92

0.86

24.24

0.67

HHsearch

------HDGRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEY

3h4jB1

0.53

0.48

13.99

1.80

FFAS-3D

--------SKRHIGPYIIRETLGEGSFGKVKLATHYKTQQKVALKFISRQLLKKSDMHMRVEREISYLKLLRHPHIIKLYDVITTPTDIVMVIEY

4crsA1

0.25

0.24

7.52

0.55

EigenThreader

--SMSQQRFQFNLQDFRCCAVLLRGHFGKVLLAEYKNTNEMFAIKALKKGDIVARDEVDSLMCEKRIFETVNHPFLVNLFACFQTKEHVCFVMEY

4qfgA

0.92

0.84

23.65

1.58

CNFpred

--------GRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEY

2owbA

0.24

0.22

6.88

1.33

DEthreader

--------PEVLVDRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLEL

(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	0.8119

(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	2owbA	0.87	1.49	0.222	0.937	model1_2owbA.pdb.gz
2	2qnjB	0.86	1.52	0.380	0.926	model1_2qnjB.pdb.gz
3	4qnyA1	0.84	1.76	0.253	0.958	model1_4qnyA1.pdb.gz
4	6c9dA1	0.84	1.13	0.419	0.905	model1_6c9dA1.pdb.gz
5	4b6lA1	0.83	1.15	0.221	0.905	model1_4b6lA1.pdb.gz
6	4i6hA	0.82	1.21	0.244	0.905	model1_4i6hA.pdb.gz
7	3cokA	0.82	1.53	0.250	0.884	model1_3cokA.pdb.gz
8	5ig1A	0.82	1.22	0.258	0.874	model1_5ig1A.pdb.gz
9	4fr4A2	0.81	1.58	0.270	0.884	model1_4fr4A2.pdb.gz
10	2acxA	0.81	1.59	0.189	0.884	model1_2acxA.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:0004672	0.98	protein kinase activity
GO:0004674	0.93	protein serine/threonine kinase 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:0065007	0.94	biological regulation
GO:0009987	0.94	cellular process
GO:0050789	0.93	regulation of biological process
GO:0050794	0.92	regulation of cellular process
GO:0071704	0.86	organic substance metabolic process
GO:0044238	0.85	primary metabolic process
GO:0044237	0.85	cellular metabolic process
GO:0044260	0.84	cellular macromolecule metabolic process
GO:0016310	0.82	phosphorylation
GO:0006464	0.82	cellular protein modification process
GO:0006468	0.81	protein phosphorylation
GO:0007165	0.79	signal transduction
GO:0035556	0.74	intracellular signal transduction

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:0044424	0.95	intracellular part
GO:0043226	0.77	organelle
GO:0043229	0.76	intracellular organelle
GO:0043227	0.72	membrane-bounded organelle
GO:0043231	0.71	intracellular membrane-bounded organelle
GO:0005737	0.68	cytoplasm
GO:0005634	0.67	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	2vx3A	0.788	1.68	0.200	0.916	2.7.12.1	29
2	0.060	2np8A	0.788	1.64	0.256	0.884	2.7.11.1	NA
3	0.060	3c4wB	0.791	1.97	0.221	0.895	2.7.11.14	NA
4	0.060	1wmkB	0.775	1.85	0.282	0.874	2.7.11.1 2.7.1.37	NA
5	0.060	2acxA	0.809	1.59	0.189	0.884	2.7.11.16	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	0.44	2jdoA	0.788	1.67	0.326	0.884	0.87	I5S	complex1.pdb.gz	22,23,24,25,28,29,30,43,45,93,94,95
2	0.37	2rkuA	0.870	1.48	0.222	0.937	0.86	R78	complex2.pdb.gz	20,21,22,24,30,32,43,77,93,94,95
3	0.31	3begA	0.779	1.63	0.221	0.905	0.94	ANP	complex3.pdb.gz	22,25,26,27,28,30,94
4	0.28	2acxA	0.809	1.59	0.189	0.884	0.89	ANP	complex4.pdb.gz	24,25,30,43,45,94,95

	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.