D-I-TASSER P03923-D2

D-I-TASSER results for P03923-D2

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

Input Sequence in FASTA format

>P03923 (36 residues)
PIGAGALYDYGRWLVVVTGWTLFVGVYIVIEIARGN

Predicted Secondary Structure

Sequence	20 \| PIGAGALYDYGRWLVVVTGWTLFVGVYIVIEIARGN
Prediction	CCCHHHHHHCCSSSSSSSCHHHHHSSSSSSSSSCCC
Confidence	954454221383999981025540033578982389
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 \| PIGAGALYDYGRWLVVVTGWTLFVGVYIVIEIARGN
Prediction	843232334333200213333332312111203558
	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

                   |

SS
Seq

CCCHHHHHHCCSSSSSSSCHHHHHSSSSSSSSSCCC
PIGAGALYDYGRWLVVVTGWTLFVGVYIVIEIARGN

6yvuA

0.06

2.50

1.50

DEthreader

GGYQLAKAKTELNEVSLAIKKSSMKMELLKKELLTI

3dl8C

0.06

2.42

1.50

SPARKS-K

TISVIIFSLAIGVYLWILDLTFTKIISFILSLR---

5xtcm

1.00

28.00

1.45

MUSTER

PIGAGALYDYGRWLVVVTGWTLFVGVYIVIEIARGN

5o31J

0.55

0.50

14.42

2.08

HHsearch

AMGIAALYSYGTWLVIVTGWSLLIGVVVIMEIT---

4tshA

0.06

2.50

1.50

DEthreader

AEEQKETEIKEDYTKQAEDIKKTTDQYKSDVAAHEA

1mztA

0.16

0.14

4.64

1.29

SPARKS-K

LQASATEYIGYAWAMVVVIVGATIGIKLFKKF----

6eqoA

0.14

4.75

0.92

MapAlign

GGMEFALGGTQRLPRLLADGGGETGLRDALDLILGG

4m4zA

0.11

4.00

0.54

CEthreader

GEPLTIVSEDGDWWTVLSEVSGREYNIPSVHVAKVS

5lnkJ

0.58

16.75

1.45

MUSTER

AMGIAALYSYGTWLVIVTGWSLLIGVVVIMEITRGN

5xtcm

1.00

28.00

2.04

HHsearch

PIGAGALYDYGRWLVVVTGWTLFVGVYIVIEIARGN

(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	0.954

(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	5xtcm	0.97	0.26	1.000	1.000	model1_5xtcm.pdb.gz
2	5lnkJ	0.84	1.35	0.556	0.972	model1_5lnkJ.pdb.gz
3	5gpnk	0.82	0.70	0.559	0.944	model1_5gpnk.pdb.gz
4	7v8iC	0.77	1.67	0.111	0.972	model1_7v8iC.pdb.gz
5	7jq9A	0.75	1.08	0.057	0.972	model1_7jq9A.pdb.gz
6	8gapA2	0.75	1.82	0.088	0.944	model1_8gapA2.pdb.gz
7	4pl0A1	0.75	0.83	0.059	0.861	model1_4pl0A1.pdb.gz
8	1ay0A1	0.75	1.27	0.028	1.000	model1_1ay0A1.pdb.gz
9	3lnrA	0.75	1.90	0.056	0.972	model1_3lnrA.pdb.gz
10	1ohyA	0.75	1.11	0.086	0.889	model1_1ohyA.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:0003824	0.51	catalytic 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:0008152	0.93	metabolic process
GO:0044699	0.92	single-organism process
GO:0044710	0.90	single-organism metabolic process
GO:0009987	0.81	cellular process
GO:0055114	0.78	oxidation-reduction process
GO:0044237	0.78	cellular metabolic process
GO:0044763	0.77	single-organism cellular process
GO:0022900	0.74	electron transport chain
GO:0022904	0.73	respiratory electron transport chain
GO:0006120	0.70	mitochondrial electron transport, NADH to ubiquinone
GO:0032981	0.69	mitochondrial respiratory chain complex I assembly

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:0005739	1.00	mitochondrion
GO:0044446	0.73	intracellular organelle part
GO:0044429	0.71	mitochondrial part
GO:0044425	0.56	membrane 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	0.286	2jwaA	0.616	1.97	0.182	0.917	2.7.10.1	26,30,32
2	0.257	2k1lA	0.551	1.88	0.161	0.861	2.7.10.1	16,22,25
3	0.234	1z8yN	0.542	1.03	0.115	0.722	3.4.21.90	15,25
4	0.203	1qleD	0.636	1.64	0.094	0.833	1.9.3.1	23,25
5	0.128	3brvC	0.654	0.81	0.143	0.778	2.7.11.10	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	0.14	3cx5N	0.731	1.35	0.083	0.917	0.29	HEM	complex1.pdb.gz	22,25,26,29,30,32,33
2	0.11	1ezvC	0.730	1.33	0.083	0.917	0.15	SMA	complex2.pdb.gz	3,4,7,14,17,18
3	0.04	3cxhN	0.729	1.34	0.083	0.917	0.27	CN6	complex3.pdb.gz	17,18,19,22
4	0.03	2qjpG	0.726	1.32	0.056	0.917	0.14	SMA	complex4.pdb.gz	21,25,28,29
5	0.03	2qjkA	0.727	1.31	0.056	0.917	0.21	ANJ	complex5.pdb.gz	25,29,32,36
6	0.03	2qjyG	0.727	1.31	0.056	0.917	0.14	SMA	complex6.pdb.gz	21,25,28,29
7	0.03	2qjyM	0.726	1.32	0.056	0.917	0.24	UQ2	complex7.pdb.gz	28,31,32
8	0.03	2qjkA	0.727	1.31	0.056	0.917	0.13	SMA	complex8.pdb.gz	11,14,15
9	0.02	2qjpJ	0.725	1.33	0.056	0.917	0.20	ANJ	complex9.pdb.gz	11,16,19,22,26
10	0.02	1ezvC	0.730	1.33	0.083	0.917	0.13	UQ6	complex10.pdb.gz	16,22,26,31,34

	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.