D-I-TASSER P08603-D9

D-I-TASSER results for P08603-D9

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

Input Sequence in FASTA format

>P08603 (64 residues)
KEQVQSCGPPPELLNGNVKEKTKEEYGHSEVVEYYCNPRFLMKGPNKIQCVDGEWTTLPV
CIVE

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| KEQVQSCGPPPELLNGNVKEKTKEEYGHSEVVEYYCNPRFLMKGPNKIQCVDGEWTTLPVCIVE
Prediction	CCCCCCCCCCCCCCCCSSSCCCCCCCCCCCSSSSSSCCCCSSSCCCSSSSCCCSCCCCCSSSCC
Confidence	9987648799998883896576662159929999917992891598579428811899752277
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| KEQVQSCGPPPELLNGNVKEKTKEEYGHSEVVEYYCNPRFLMKGPNKIQCVDGEWTTLPVCIVE
Prediction	8664674752451531424356465143444040444741415257414345466573444358
	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

                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCSSSCCCCCCCCCCCSSSSSSCCCCSSSCCCSSSSCCCSCCCCCSSSCC
KEQVQSCGPPPELLNGNVKEKTKEEYGHSEVVEYYCNPRFLMKGPNKIQCVDGEWTTLPVCIVE

1c1zA

0.23

7.33

1.33

DEthreader

CFAPIICPPPSIPTFATLRVYKPNNSLYRDTAVFECLPQHAMFGNDTITCTTGNWTKLPECREV

2qfhA4

0.26

0.25

7.70

2.42

SPARKS-K

---KTDCLSLPSFENAIPMGEKKDVYKAGEQVTYTCATYYKMDGASNVTCINSRWTGRPTCRDT

1c1zA

0.25

0.23

7.28

0.58

MapAlign

---PIICPPPSIPTFATLRVYAGNNSLYRDTAVFECLPQHAMFGNDTITCTTGNWTKLPECREV

1e5gA2

0.31

0.28

8.52

0.41

CEthreader

---SVKCQSPPSISNGRHNGY-EDFYTDGSVVTYSCNSGYSLIGNSGVLCSGGEWSDPPTCQI-

3gauA1

1.00

28.00

1.45

MUSTER

KEQVQSCGPPPELLNGNVKEKTKEEYGHSEVVEYYCNPRFLMKGPNKIQCVDGEWTTLPVCIVE

2q7zA

0.25

7.75

1.08

HHsearch

RCELAACPHPPKIQNGHYIGGHVSLYLPGMTISYICDPGYLLVGKGFIFCTQGIWSLDHYCKEV

3gauA1

1.00

28.00

1.02

FFAS-3D

KEQVQSCGPPPELLNGNVKEKTKEEYGHSEVVEYYCNPRFLMKGPNKIQCVDGEWTTLPVCIVE

2yraA

0.22

6.89

0.68

EigenThreader

SSGSSGCSDLPEIQNGWKTTS-HTELVRGARITYQCDPGYDIVGSDTLTCQWLSWSSPPFCEKT

4b2sA

0.95

26.73

1.91

CNFpred

AAGVQSCGPPPELLNGNVKEKTKEEYGHSEVVEYYCNPRFLMKGPNKIQCVDGEWTTLPVCIVE

3gavA

0.32

0.31

9.42

1.33

DEthreader

PDSTGKCGPPPPIDNGDITSFP-LVYAPASSVEYQCQNLYQLEGNKRITCRNGQWSEPPKCLRE

(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	0.7356

(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	2qfhA	0.90	1.12	0.297	0.969	model1_2qfhA.pdb.gz
2	3gavA	0.89	1.24	0.313	0.969	model1_3gavA.pdb.gz
3	1c1zA	0.89	1.16	0.234	1.000	model1_1c1zA.pdb.gz
4	1ojyC	0.82	1.45	0.339	0.969	model1_1ojyC.pdb.gz
5	3o8eB	0.82	1.56	0.313	1.000	model1_3o8eB.pdb.gz
6	2q7zA	0.81	1.62	0.297	1.000	model1_2q7zA.pdb.gz
7	1ghqC	0.80	1.51	0.258	0.969	model1_1ghqC.pdb.gz
8	2gsxA3	0.79	1.78	0.258	0.969	model1_2gsxA3.pdb.gz
9	2qfgA4	0.79	1.82	0.258	0.922	model1_2qfgA4.pdb.gz
10	2ic4A	0.78	1.66	0.194	0.938	model1_2ic4A.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:0097367	0.51	carbohydrate derivative 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:0065007	0.84	biological regulation
GO:0050789	0.81	regulation of biological process
GO:0048583	0.72	regulation of response to stimulus
GO:0050776	0.70	regulation of immune response
GO:0080090	0.64	regulation of primary metabolic process
GO:0060255	0.64	regulation of macromolecule metabolic process
GO:0051246	0.62	regulation of protein metabolic process
GO:0010468	0.62	regulation of gene expression
GO:0080134	0.61	regulation of response to stress
GO:0048518	0.61	positive regulation of biological process
GO:0030449	0.60	regulation of complement activation
GO:0050896	0.58	response to stimulus
GO:0008152	0.57	metabolic process
GO:0009987	0.53	cellular process
GO:0071704	0.51	organic substance metabolic process
GO:0002376	0.51	immune system process

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	0.82	cell part
GO:0044421	0.75	extracellular region part
GO:0043226	0.63	organelle
GO:0044424	0.62	intracellular part
GO:0043227	0.61	membrane-bounded organelle

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	1elvA	0.724	1.79	0.293	0.906	3.4.21.42	NA
2	0.060	3gbxA	0.523	3.29	0.117	0.906	2.1.2.1	NA
3	0.060	1rtkA	0.331	4.04	0.053	0.734	3.4.21.47	8
4	0.060	1pffA	0.522	3.18	0.049	0.938	4.4.1.11	NA
5	0.060	2z9uA	0.574	2.94	0.048	0.938	2.6.1.30	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	0.06	1h030	0.820	1.48	0.339	0.969	0.63	III	complex1.pdb.gz	41,43,44,54,55,56,57,62
2	0.06	1elvA	0.724	1.79	0.293	0.906	0.48	UUU	complex2.pdb.gz	16,18,34,44,45
3	0.04	1ridA	0.668	1.90	0.233	0.938	0.89	UUU	complex3.pdb.gz	35,36,37,40,41,42,43
4	0.04	2b5i1	0.690	2.16	0.200	0.938	0.44	III	complex4.pdb.gz	33,35,41,42,44,45,46,47
5	0.04	1cklD	0.712	1.76	0.241	0.906	0.43	UUU	complex5.pdb.gz	15,39,40
6	0.04	1y8eA	0.704	1.80	0.230	0.953	0.51	SVR	complex6.pdb.gz	40,41,42,60,62

	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.