D-I-TASSER P30530-D1

D-I-TASSER results for P30530-D1

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

Input Sequence in FASTA format

>P30530 (99 residues)
MAWRCPRMGRVPLAWCLALCGWACMAPRGTQAEESPFVGNPGNITGARGLTGTLRCQLQV
QGEPPEVHWLRDGQILELADSTQTQVPLGEDEQDDWIVV

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MAWRCPRMGRVPLAWCLALCGWACMAPRGTQAEESPFVGNPGNITGARGLTGTLRCQLQVQGEPPEVHWLRDGQILELADSTQTQVPLGEDEQDDWIVV
Prediction	CCCCCCCCCCCHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCSSCCCCCCSSSSSSSCCCCCCCCSSSSSCCSSSSSCCCCSSSSCCCCCCCCCSSSC
Confidence	975155456424699999975442144555467784124985110358972799999615799982389648967763167517801698766544669
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MAWRCPRMGRVPLAWCLALCGWACMAPRGTQAEESPFVGNPGNITGARGLTGTLRCQLQVQGEPPEVHWLRDGQILELADSTQTQVPLGEDEQDDWIVV
Prediction	763514432423122021101101114433546545125434524454446130303166575344142245433143255443413336746541435
	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

CCCCCCCCCCCHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCSSCCCCCCSSSSSSSCCCCCCCCSSSSSCCSSSSSCCCCSSSSCCCCCCCCCSSSC
MAWRCPRMGRVPLAWCLALCGWACMAPRGTQAEESPFVGNPGNITGARGLTGTLRCQLQVQGEPPEVHWLRDGQILELADSTQTQVPLGEDEQDDWIVV

1g1cA

0.20

0.13

4.20

1.03

FFAS-3D

------------------------------SMEAPKIFERIQSQTVGQGSDAHFRVRVVGK-PDPECEWYKNGVKIERSDRIYWYWP--EDNVCELVI-

3dmkA

0.15

0.14

4.75

1.40

CNFpred

GMYQCFVRNDRESAEASAELKLGG------RFDPPVIRQAFQEETMEPGPSVFLKCVAGGN-PTPEISWELDGKKIANNDRYQVGQYVTVNGDVVSYLN

5jddA

0.13

0.09

3.14

1.00

DEthreader

-----------------------T-TSTEDTVTPIMITSMLKDINAEEKDTITFEVTVNY--EGISYKWLKNGVEIKSTDKCQMRTK-K----LTHSLN

3b43A

0.19

0.16

5.22

0.99

SPARKS-K

GDYTCEAHNAAGSASSSTSLKV---------KEPPVFRKKPHPVETLKGADVHLECELQG-TPPFQVSWHKDKRELRSGKK----YKIMSENFLTSIHI

3oq3B

0.08

0.07

2.78

0.71

MapAlign

-----------NEITEFFNKMRDYSQSGQNLIHRFKLIL-DPKINVTIGEPANITCTAVSTSDDVLIDWENSGWIIGLDFGVYSILTS-SGGITEATLY

6efyA3

0.07

0.05

2.04

0.44

CEthreader

-------------------------------HFHPVIQVPNQLVGAPLGTDVQIECHVEA-SPKSINYWIKDTEMIVTSGKYHVQESSQSMYETKMSMI

2kkqA

0.14

0.11

3.79

0.84

MUSTER

-------------------MGHHHHHHSHEHKRAPMFIYKPQSKKVLEGDSVKLECQISAI-PPPKLFWKRNNEMVQFNTD-RISLYQDNTGRVTLLIK

3b43A

0.18

0.17

5.59

0.43

HHsearch

GEYTCKAENDSGDYTCEAHNAAGSASSSTSVKEPPVFRKKPHPVETLKGADVHLECELQGT-PPFQVSWHKDKRELRSGKKYKI----MSENFLTSIHI

3dmkA2

0.16

0.11

3.68

1.03

FFAS-3D

------------------------------RFDPPVIRQAFQEETMEPGPSVFLKCVAGGN-PTPEISWELDGKKIANNDRYQVGQYVTVNGDSYLNI-

3dmkA

0.15

0.13

4.40

0.53

EigenThreader

SVKKEDKDREAELKL------------GGRFDPPVIRQAF-QEETMEPGPSVFLKCVAGG-NPTPEISWELDGKKIANNDRYQVGQYVTVNGDVVSYLN

(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	0.5607

(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	5jddA	0.60	2.10	0.098	0.697	model1_5jddA.pdb.gz
2	3pucA	0.60	1.59	0.108	0.657	model1_3pucA.pdb.gz
3	1g1cA	0.60	1.24	0.188	0.646	model1_1g1cA.pdb.gz
4	6eg0B	0.59	1.95	0.092	0.697	model1_6eg0B.pdb.gz
5	6efzA	0.59	1.93	0.072	0.687	model1_6efzA.pdb.gz
6	3dmkA	0.59	1.98	0.112	0.697	model1_3dmkA.pdb.gz
7	3cjjA	0.59	2.23	0.079	0.727	model1_3cjjA.pdb.gz
8	1tlkA	0.59	1.72	0.130	0.657	model1_1tlkA.pdb.gz
9	3b43A	0.59	1.50	0.108	0.657	model1_3b43A.pdb.gz
10	6efyA	0.59	2.05	0.061	0.697	model1_6efyA.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:0043548	0.65	phosphatidylinositol 3-kinase binding
GO:0032036	0.65	myosin heavy chain binding
GO:0019838	0.65	growth factor binding

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:1901701	1.00	cellular response to oxygen-containing compound
GO:0044767	1.00	single-organism developmental process
GO:0043066	1.00	negative regulation of apoptotic process
GO:0030154	1.00	cell differentiation
GO:0048856	0.83	anatomical structure development
GO:0048771	0.82	tissue remodeling
GO:0048513	0.82	animal organ development
GO:0006950	0.82	response to stress
GO:0070301	0.68	cellular response to hydrogen peroxide
GO:0042246	0.68	tissue regeneration
GO:0031100	0.68	organ regeneration

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:0070062	1.00	extracellular exosome
GO:0044228	1.00	host cell surface
GO:0009986	1.00	cell surface
GO:0005615	1.00	extracellular space
GO:0044424	0.75	intracellular part
GO:0016020	0.62	membrane
GO:0044425	0.59	membrane part
GO:0005886	0.59	plasma membrane
GO:0005887	0.57	integral 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	0.066	1u2hA	0.570	1.35	0.159	0.636	2.7.11.1	19,74
2	0.060	1ri8A	0.522	1.72	0.115	0.616	3.2.1.17	NA
3	0.060	2oqeB	0.387	4.22	0.055	0.677	1.4.3.21 1.4.3.6	NA
4	0.060	1l7kB	0.514	4.52	0.062	0.929	5.1.3.3	92
5	0.060	2wgqB	0.509	4.69	0.020	0.980	1.4.3.21	40

	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	0.03	1tlk0	0.589	1.72	0.130	0.657	0.73	III	complex1.pdb.gz	36,59,61,63,66,67,68,76,85,87,88,89,90
2	0.01	3sh1C	0.531	3.99	0.074	0.859	0.43	MLK	complex2.pdb.gz	39,57,92,94
3	0.01	3sh1E	0.533	3.97	0.074	0.859	0.43	MLK	complex3.pdb.gz	38,60,61,62,89,95
4	0.01	2uz6G	0.534	4.07	0.053	0.869	0.44	III	complex4.pdb.gz	86,88,90,94,96,97,98
5	0.01	2w8fF	0.530	3.96	0.053	0.859	0.49	BS1	complex5.pdb.gz	17,19,44,46
6	0.01	3c79A	0.525	4.07	0.053	0.869	0.50	IM4	complex6.pdb.gz	44,46,51,53

	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.