D-I-TASSER P22003-D2

D-I-TASSER results for P22003-D2

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

Input Sequence in FASTA format

>P22003 (109 residues)
TSEQKQACKKHELYVSFRDLGWQDWIIAPEGYAAFYCDGECSFPLNAHMNATNHAIVQTL
VHLMFPDHVPKPCCAPTKLNAISVLYFDDSSNVILKKYRNMVVRSCGCH

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| TSEQKQACKKHELYVSFRDLGWQDWIIAPEGYAAFYCDGECSFPLNAHMNATNHAIVQTLVHLMFPDHVPKPCCAPTKLNAISVLYFDDSSNVILKKYRNMVVRSCGCH
Prediction	CCCCCCCSSSSSSSSSHHHCCCCCSSSCCCCSSSSSSSCCCCCCCCCCCCCCCHHHHHHHHHHHCCCCCCCCCCCCCCSCCSSSSSSSCCCCSSSSSSCCSSSSSCSCC
Confidence	9988995268999974222499532735993254654143566755567876405778888862877789987134410246899995899399998189587311358
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| TSEQKQACKKHELYVSFRDLGWQDWIIAPEGYAAFYCDGECSFPLNAHMNATNHAIVQTLVHLMFPDHVPKPCCAPTKLNAISVLYFDDSSNVILKKYRNMVVRSCGCH
Prediction	8787664033361403055142541033154131331313133434642444324313432443447533420423343431300112674413245165030546668
	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

CCCCCCCSSSSSSSSSHHHCCCCCSSSCCCCSSSSSSSCCCCCCCCCCCCCCCHHHHHHHHHHHCCCCCCCCCCCCCCSCCSSSSSSSCCCCSSSSSSCCSSSSSCSCC
TSEQKQACKKHELYVSFRDLGWQDWIIAPEGYAAFYCDGECSFPLNAHMNATNHAIVQTLVHLMFPDHVPKPCCAPTKLNAISVLYFDDSSNVILKKYRNMVVRSCGCH

1zkzA

0.55

0.52

15.07

1.17

DEthreader

---AGSHCQKTSLRVNFEDIGWDSWIIAPKEYEAYECKGGCFFPLA--VTPTKHAIVQTLVHLKFPTKVGKACCVPTKLSPISVLYKDDMGVPTLKHYEGMSVAECGCR

4n1dA

0.49

0.47

13.60

4.59

SPARKS-K

----KSSCKRHPLYVDFNLIGWGSWIIYPKQYNAYRCEGECPNPVGEEFHPTNHAYIQSLLKRYQPHRVPSTCCVPTELSAISMLYLDENEKVVLKNYQDMVVEGCGCR

1m4uL

0.88

0.84

23.75

1.11

MapAlign

----RQACKKHELYVSFRDLGWQDWIIAPEGYAAYYCEGECAFPLNSYMNATNHAIVQTLVHFINPETVPKPCCAPTQLNAISVLYFDDSSNVILKKYRNMVVRACGCH

1m4uL

0.86

24.28

0.93

CEthreader

SSDQRQACKKHELYVSFRDLGWQDWIIAPEGYAAYYCEGECAFPLNSYMNATNHAIVQTLVHFINPETVPKPCCAPTQLNAISVLYFDDSSNVILKKYRNMVVRACGCH

1m4uL

0.86

24.28

3.58

MUSTER

SSDQRQACKKHELYVSFRDLGWQDWIIAPEGYAAYYCEGECAFPLNSYMNATNHAIVQTLVHFINPETVPKPCCAPTQLNAISVLYFDDSSNVILKKYRNMVVRACGCH

3rjrA

0.35

0.33

9.87

3.02

HHsearch

FSSTEKNCCVRQLYIDFRDLGW-KWIHEPKGYHANFCLGPCPYIWSLD---TQYSKVLALYNQHNPGASAAPCCVPQALEPLPIVYYVGRK-PKVEQLSNMIVRSCKCS

1m4uL

0.86

24.28

1.86

FFAS-3D

SSDQRQACKKHELYVSFRDLGWQDWIIAPEGYAAYYCEGECAFPLNSYMNATNHAIVQTLVHFINPETVPKPCCAPTQLNAISVLYFDDSSNVILKKYRNMVVRACGCH

1m4uL

0.86

24.28

0.95

EigenThreader

SSDQRQACKKHELYVSFRDLGWQDWIIAPEGYAAYYCEGECAFPLNSYMNATNHAIVQTLVHFINPETVPKPCCAPTQLNAISVLYFDDSSNVILKKYRNMVVRACGCH

2r53A

0.88

0.86

24.27

3.55

CNFpred

--KRLKACRKHELYVSFQDLGWQDWIIAPKGYAANYCDGECSFPLNAHMNATNHAIVQTLVHLMNPEYVPKPCCAPTKLNAISVLYFDDNSNVILKKYRNMVVRACGCH

5vz3A

0.30

0.28

8.64

1.17

DEthreader

HCPLPGCCRLHTVRASLEDLGWADWVLSPREVQVTMCIGACPSQFR--AANMH-AQIKTSLHRLKPDTVPAPCCVPASYNPMVLIQKTDT-GVSLQTYDDLLAKDCHCI

(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	0.773

(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	1m4uL	0.94	1.19	0.862	1.000	model1_1m4uL.pdb.gz
2	2qcqB	0.94	1.06	0.411	0.982	model1_2qcqB.pdb.gz
3	4n1dA	0.92	0.99	0.486	0.963	model1_4n1dA.pdb.gz
4	3bmpA	0.91	1.10	0.585	0.973	model1_3bmpA.pdb.gz
5	6sf1B	0.88	1.10	0.495	0.945	model1_6sf1B.pdb.gz
6	1zkzA	0.83	2.03	0.538	0.973	model1_1zkzA.pdb.gz
7	2p6aA	0.81	2.13	0.413	0.963	model1_2p6aA.pdb.gz
8	2pjyA	0.78	1.96	0.340	0.908	model1_2pjyA.pdb.gz
9	3hh2A	0.77	2.20	0.382	0.899	model1_3hh2A.pdb.gz
10	3rjrA2	0.71	2.29	0.323	0.844	model1_3rjrA2.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:0005102	0.97	receptor binding
GO:0005160	0.94	transforming growth factor beta receptor binding
GO:0005125	0.81	cytokine 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:0044699	0.96	single-organism process
GO:0009987	0.91	cellular process
GO:0032502	0.90	developmental process
GO:0048522	0.89	positive regulation of cellular process
GO:0044767	0.89	single-organism developmental process
GO:0080090	0.88	regulation of primary metabolic process
GO:0060255	0.88	regulation of macromolecule metabolic process
GO:0044763	0.88	single-organism cellular process
GO:0031323	0.88	regulation of cellular metabolic process
GO:0048583	0.87	regulation of response to stimulus
GO:0007165	0.87	signal transduction
GO:0031325	0.86	positive regulation of cellular metabolic process
GO:0010604	0.86	positive regulation of macromolecule metabolic process
GO:0023051	0.84	regulation of signaling
GO:0010646	0.84	regulation of cell communication
GO:0048869	0.83	cellular developmental process
GO:0023056	0.83	positive regulation of signaling
GO:0010647	0.83	positive regulation of cell communication
GO:0009966	0.83	regulation of signal transduction
GO:0051246	0.82	regulation of protein metabolic process
GO:0009967	0.82	positive regulation of signal transduction
GO:0048856	0.81	anatomical structure development
GO:0001934	0.81	positive regulation of protein phosphorylation
GO:0043408	0.79	regulation of MAPK cascade
GO:0042981	0.77	regulation of apoptotic process
GO:0010862	0.77	positive regulation of pathway-restricted SMAD protein phosphorylation
GO:0060395	0.73	SMAD protein signal transduction
GO:0010556	0.71	regulation of macromolecule biosynthetic process
GO:0007166	0.70	cell surface receptor signaling pathway
GO:0048468	0.69	cell development
GO:0007178	0.69	transmembrane receptor protein serine/threonine kinase signaling pathway
GO:0031326	0.67	regulation of cellular biosynthetic process
GO:0006355	0.66	regulation of transcription, DNA-templated
GO:0006357	0.59	regulation of transcription from RNA polymerase II promoter

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	0.97	extracellular region part
GO:0005615	0.92	extracellular space
GO:0044464	0.62	cell 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	0.256	1lx5A	0.928	0.66	0.885	0.954	2.7.11.30	8,10,13,37,39,41,74,76,79,100,103,106
2	0.171	2gooA	0.900	0.87	0.602	0.945	2.7.11.30	8,13,15,32,35,37,39,74,76,79,82,101,106
3	0.092	1ktzA	0.641	1.74	0.375	0.734	2.7.11.30	8,13,34,37,74,76,79,101,103,106
4	0.060	1fiuA	0.447	4.03	0.059	0.716	3.1.21.4	NA
5	0.060	1rm6A	0.434	4.99	0.038	0.862	1.3.99.20	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	0.47	1lx50	0.928	0.66	0.885	0.954	1.89	III	complex1.pdb.gz	15,19,20,32,34,35,36,38,53,54,57,60,61,64,69,70,73,74,75,76,99,100,101,103,109
2	0.46	1lx51	0.928	0.66	0.885	0.954	1.82	III	complex2.pdb.gz	14,28,29,30,31,82,83,85,87,93,95,97,104
3	0.35	2h625	0.914	0.83	0.596	0.954	1.73	III	complex3.pdb.gz	18,19,20,22,84,96,98
4	0.34	2goo6	0.900	0.87	0.602	0.945	1.33	III	complex4.pdb.gz	43,44,45,46,47,48,51,53,56,60,63,64
5	0.09	1s4y1	0.666	2.88	0.438	0.844	1.15	III	complex5.pdb.gz	13,20,22,25,32,35,36,73,75,84,100,101,103,109

	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.