D-I-TASSER P0DP72-D2

D-I-TASSER results for P0DP72-D2

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

Input Sequence in FASTA format

>P0DP72 (94 residues)
LVPVSKPQVRLSNPSPVEGASVVATCAVREGTEPVTFAWQHRAPRGLGEALVGVTEPLFQ
LDPVNRTHLGWYMCSASNSVNRLSSDGAFLDVIY

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| LVPVSKPQVRLSNPSPVEGASVVATCAVREGTEPVTFAWQHRAPRGLGEALVGVTEPLFQLDPVNRTHLGWYMCSASNSVNRLSSDGAFLDVIY
Prediction	CCCCCCCSSSSCCCCSSCCCCSSSSSSSCCCCCCSSSSSSSCCCCCCCCSSSCCCCCSSSSCCCCHHHCSCSSSSSSCCCCCCSCCCSSSSSSC
Confidence	9778886798179802279539999991899998599999698036863077158768999467977785179999848997241538999969
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| LVPVSKPQVRLSNPSPVEGASVVATCAVREGTEPVTFAWQHRAPRGLGEALVGVTEPLFQLDPVNRTHLGWYMCSASNSVNRLSSDGAFLDVIY
Prediction	8343550404067441444540303020685544130203456563455444447534040550457354544340437245640440404046
	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 AttentionPotential. 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

CCCCCCCSSSSCCCCSSCCCCSSSSSSSCCCCCCSSSSSSSCCCCCCCCSSSCCCCCSSSSCCCCHHHCSCSSSSSSCCCCCCSCCCSSSSSSC
LVPVSKPQVRLSNPSPVEGASVVATCAVREGTEPVTFAWQHRAPRGLGEALVGVTEPLFQLDPVNRTHLGWYMCSASNSVNRLSSDGAFLDVIY

1f97A

0.26

7.88

1.33

DEthreader

PVPPSKPTISV-PSSVTIGNRAVLTCSEHDGSPPSEYSWFKDIMAFMNSFTIDPKSGDLIFDPVTAFDSGEYYCQAQNGGTAMRSEAAHMDAVE

7ahsA3

0.15

0.14

4.67

1.01

SPARKS-K

---AEPIQFTKRNIVVSEHQSATFECEVSFDD--AIVTWYKGPTTESQKYNFRGRCHYMTIHNVTPDDEGVYSVIARLEPRGEARSTAELYLT-

3pxjA2

0.18

5.86

1.42

FFAS-3D

-TPAGFPVITPGTRVIEVGHTVLMTCKAIGNPTPNIYWIKNQTKVDMSNPRYSLKDGFLQIENSREEDQGKYECVAENSMGTEHSKATNLYVK-

5f1dA

0.25

0.24

7.57

1.33

CNFpred

HQPVTQPSLQVTNTTVKELDSVTLTCLSND--IGANIQWLFNSQSLQLRMTLSQNNSILRIDPIKREDAGEYQCEISNPVSVKRSNSIKLDII-

1nbqA

0.26

7.88

1.33

DEthreader

PVPPSKPTVNIPS-SATIGNRAVLTCSEQDGSPPSEYTWFKDIVRAFSSYVLNPTTGELVFDPLSASDTGEYSCEARNGYTPMTSNAVRMEAVE

3mjgX2

0.16

5.30

1.00

SPARKS-K

QVSSINVSVNAVQTVVRQGENITLMCIVIGNEVV-NFEWTYPRGRLVEPVTDFLLRSILHIPSAELEDSGTYTCNVTESVNHQDEKAINITVVE

3rjdA

0.22

0.20

6.38

0.50

MapAlign

-ELFPAPVLNASVSPLLEGNLVTLSCETKLLL-QLYFSFYMG-----SKTLRGNTSSEYQILTARREDSGLYWCEAATGNVLKRSPELELQVLG

3rjdA2

0.19

0.18

5.82

0.34

CEthreader

-ELFPAPVLNASVSPLLEGNLVTLSCETKLLLQ-LYFSFYMGSKT----LRGRNTSSEYQILTARREDSGLYWCEAATEDGLKRSPELELQVLG

1l6zA

0.25

0.24

7.59

0.89

MUSTER

HQPVTQPFLQVTNTTVKELDSVTLTCLSND--IGANIQWLFNSQSLQLTMTLSQNNSILRIDPIKREDAGEYQCEISNPVSVRRSNSIKLDIIF

6iaaA2

0.19

0.18

5.82

0.38

HHsearch

----APPQFVVRPRIVAQGRTVTFPCETK-GNPQPAVFWQKEGSQNLNSRCSVSPTGDLTITNIQRSDAGYYICQALTVAGSI-LAKAQLEVTD

(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	0.8793

(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 AttentionPotential, 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	1f97A	0.89	1.39	0.269	0.989	model1_1f97A.pdb.gz
2	1nbqA	0.89	1.50	0.258	0.989	model1_1nbqA.pdb.gz
3	1e07A	0.83	1.91	0.152	0.979	model1_1e07A.pdb.gz
4	3mjgX	0.82	2.10	0.185	0.979	model1_3mjgX.pdb.gz
5	1l6zA	0.82	2.27	0.261	0.979	model1_1l6zA.pdb.gz
6	3dmkA	0.81	2.13	0.151	0.989	model1_3dmkA.pdb.gz
7	5fttA	0.81	2.31	0.163	0.979	model1_5fttA.pdb.gz
8	7cegA1	0.81	2.05	0.189	0.957	model1_7cegA1.pdb.gz
9	3s97C	0.81	2.02	0.154	0.968	model1_3s97C.pdb.gz
10	2x1xR2	0.80	2.07	0.185	0.979	model1_2x1xR2.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:0042802	0.58	identical protein binding
GO:0005102	0.54	receptor binding
GO:0004872	0.50	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:0044699	0.88	single-organism process
GO:0009987	0.81	cellular process
GO:0044763	0.79	single-organism cellular process
GO:0065007	0.71	biological regulation
GO:0050789	0.71	regulation of biological process
GO:0032502	0.70	developmental process
GO:0050794	0.68	regulation of cellular process
GO:0044767	0.67	single-organism developmental process
GO:0007155	0.62	cell adhesion
GO:0016043	0.60	cellular component organization
GO:0048856	0.59	anatomical structure development
GO:0006928	0.59	movement of cell or subcellular component
GO:0048518	0.56	positive regulation of biological process
GO:0098609	0.55	cell-cell adhesion
GO:0048583	0.55	regulation of response to stimulus
GO:0007165	0.55	signal transduction
GO:0051239	0.54	regulation of multicellular organismal process
GO:0016477	0.54	cell migration
GO:0050896	0.53	response to stimulus
GO:0048522	0.53	positive regulation of cellular process
GO:0048519	0.53	negative regulation of biological process
GO:0009653	0.53	anatomical structure morphogenesis
GO:0048869	0.52	cellular developmental process
GO:0048523	0.52	negative regulation of cellular process
GO:2000026	0.51	regulation of multicellular organismal development
GO:0007156	0.51	homophilic cell adhesion via plasma membrane adhesion molecules
GO:0080090	0.50	regulation of primary metabolic process
GO:0060255	0.50	regulation of macromolecule metabolic process
GO:0048584	0.50	positive regulation of response to stimulus
GO:0048513	0.50	animal organ development
GO:0045595	0.50	regulation of cell differentiation
GO:0032879	0.50	regulation of localization
GO:0031323	0.50	regulation of cellular metabolic process
GO:0009966	0.50	regulation of signal transduction
GO:0007166	0.50	cell surface receptor signaling pathway

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	0.98	cell part
GO:0044425	0.82	membrane part
GO:0016020	0.82	membrane
GO:0031224	0.75	intrinsic component of membrane
GO:0005886	0.74	plasma membrane
GO:0016021	0.73	integral component of membrane
GO:0044459	0.68	plasma membrane part
GO:0043226	0.58	organelle
GO:0043227	0.54	membrane-bounded organelle
GO:0044421	0.52	extracellular region part
GO:0044424	0.51	intracellular part
GO:0031226	0.50	intrinsic component of plasma membrane

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	0.158	1u2hA	0.780	2.44	0.187	0.968	2.7.11.1	NA
2	0.110	1zvyA	0.741	2.48	0.159	0.936	3.2.1.17	87
3	0.092	2edhA	0.691	2.61	0.188	0.904	2.7.11.1	NA
4	0.087	2edwA	0.672	2.57	0.167	0.883	2.7.11.1	22,42
5	0.083	1ri8A	0.743	2.36	0.169	0.936	3.2.1.17	87

	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	0.07	1qygH	0.762	2.40	0.146	0.947	0.47	BCG	complex1.pdb.gz	19,61,69,70
2	0.06	3f58L	0.763	2.44	0.133	0.957	0.42	III	complex2.pdb.gz	19,22,69,70
3	0.06	1wcbA	0.776	2.20	0.112	0.947	0.56	PE1	complex3.pdb.gz	62,64,72,90
4	0.06	1wcbL	0.778	2.22	0.112	0.947	0.40	PE1	complex4.pdb.gz	50,59,69
5	0.05	1gl41	0.793	1.84	0.218	0.925	1.14	III	complex5.pdb.gz	33,35,36,38,45,51,52,53,54,75,77,78,79,81,82
6	0.05	1mpaL	0.755	2.45	0.156	0.957	0.53	III	complex6.pdb.gz	18,22,69
7	0.03	2ap2A	0.750	2.54	0.154	0.957	0.43	III	complex7.pdb.gz	20,65,66,67,69
8	0.03	1lp90	0.773	2.51	0.144	0.957	0.43	III	complex8.pdb.gz	40,42,71,73,86,87
9	0.03	1kegL	0.740	2.66	0.122	0.957	0.52	UUU	complex9.pdb.gz	18,20,22,69

	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, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.