D-I-TASSER P49821-D3

D-I-TASSER results for P49821-D3

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

Input Sequence in FASTA format

>P49821 (103 residues)
DIVKAIARLIEFYKHESCGQCTPCREGVDWMNKVMARFVRGDARPAEIDSLWEISKQIEG
HTICALGDGAAWPVQGLIRHFRPELEERMQRFAQQHQARQAAS

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| DIVKAIARLIEFYKHESCGQCTPCREGVDWMNKVMARFVRGDARPAEIDSLWEISKQIEGHTICALGDGAAWPVQGLIRHFRPELEERMQRFAQQHQARQAAS
Prediction	CHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHCCCCCCCHCHHHHHHHHHHHHHHCHHHHHHHHHHCCCCCCCCCCCC
Confidence	7999999999999985289997834238999999999991999999999999999982788865042656799999999919999999982578774100039
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| DIVKAIARLIEFYKHESCGQCTPCREGVDWMNKVMARFVRGDARPAEIDSLWEISKQIEGHTICALGDGAAWPVQGLIRHFRPELEERMQRFAQQHQARQAAS
Prediction	7104003300510363114412314400420340042036371456215203510630472013212420130032106303620341066445746456358
	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

CHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHCCCCCCCHCHHHHHHHHHHHHHHCHHHHHHHHHHCCCCCCCCCCCC
DIVKAIARLIEFYKHESCGQCTPCREGVDWMNKVMARFVRGDARPAEIDSLWEISKQIEGHTICALGDGAAWPVQGLIRHFRPELEERMQRFAQQHQARQAAS

6y79B2

0.63

0.60

17.21

1.50

DEthreader

DVIRAIQRFAAFYKHESCGQCTPCREGTTWLLKAMDRFRTGQAKEREIDMLYELTKDIEGHTICALGDAAAWPIQGLIRNFRPEMETRMKKFHDEVGA-M---

5xtbA2

1.00

0.93

26.10

2.28

SPARKS-K

DIVKAIARLIEFYKHESCGQCTPCREGVDWMNKVMARFVRGDARPAEIDSLWEISKQIEGHTICALGDGAAWPVQGLIRHFRPELEERMQRFAQQH-------

6y79B

0.61

0.58

16.69

1.37

MapAlign

-VIRAIQRFAAFYKHESCGQCTPCREGTTWLLKAMDRFRTGQAKEREIDMLYELTKDIEGHTICALGDAAAWPIQGLIRNFRPEMETRMKKFVSVGGWMK---

6y79B

0.60

17.25

0.98

CEthreader

DVIRAIQRFAAFYKHESCGQCTPCREGTTWLLKAMDRFRTGQAKEREIDMLYELTKDIEGHTICALGDAAAWPIQGLIRNFRPEMETRMKKFHDEVGAVSVGG

5xtbA2

1.00

0.93

26.10

2.55

MUSTER

DIVKAIARLIEFYKHESCGQCTPCREGVDWMNKVMARFVRGDARPAEIDSLWEISKQIEGHTICALGDGAAWPVQGLIRHFRPELEERMQRFAQQH-------

3i9v12

0.35

10.43

3.38

HHsearch

SMVDAMWNLTRFYAHESCGKCTPCREGVGFMVNLFAKIGTGQGEEKDVENLEALLPLIEGRSFCPLADAAVWPVKGSLRHFKDQYLALAREKRPVPRPSLWR-

5lnk12

1.00

0.94

26.37

1.92

FFAS-3D

DIVKAIARLIEFYKHESCGQCTPCREGVDWMNKVMARFVRGDARPAEIDSLWEISKQIEGHTICALGDGAAWPVQGLIRHFRPELEERMQRFAQQHQ------

6y79B2

0.60

17.25

1.05

EigenThreader

DVIRAIQRFAAFYKHESCGQCTPCREGTTWLLKAMDRFRTGQAKEREIDMLYELTKDIEGHTICALGDAAAWPIQGLIRNFRPEMETRMKKFHDEVGAVSVGG

5lnk1

1.00

0.94

26.37

1.10

CNFpred

DIVKAIARLIEFYKHESCGQCTPCREGVDWMNKVMARFVRGDARPAEIDSLWEISKQIEGHTICALGDGAAWPVQGLIRHFRPELEERMQRFAQQHQ------

6y79B

0.63

0.60

17.21

1.50

DEthreader

DVIRAIQRFAAFYKHESCGQCTPCREGTTWLLKAMDRFRTGQAKEREIDMLYELTKDIEGHTICALGDAAAWPIQGLIRNFRPEMETRMKKFHDEVGA-M---

(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	0.975

(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	5lnk1	0.92	0.58	1.000	0.942	model1_5lnk1.pdb.gz
2	7zm7B	0.92	1.11	0.612	0.952	model1_7zm7B.pdb.gz
3	6y79B2	0.92	0.70	0.592	0.942	model1_6y79B2.pdb.gz
4	8a6tB	0.85	1.88	0.301	0.952	model1_8a6tB.pdb.gz
5	8e9gF2	0.84	1.26	0.422	0.893	model1_8e9gF2.pdb.gz
6	8oh5B2	0.83	1.41	0.301	0.903	model1_8oh5B2.pdb.gz
7	3i9v12	0.83	1.30	0.353	0.903	model1_3i9v12.pdb.gz
8	7p5hB	0.83	1.19	0.280	0.893	model1_7p5hB.pdb.gz
9	7t2rB3	0.82	1.53	0.280	0.903	model1_7t2rB3.pdb.gz
10	7q4vB	0.80	2.09	0.291	0.932	model1_7q4vB.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:0016491	1.00	oxidoreductase activity
GO:0003954	0.97	NADH dehydrogenase activity
GO:1901363	0.95	heterocyclic compound binding
GO:0097159	0.95	organic cyclic compound binding
GO:0051539	0.94	4 iron, 4 sulfur cluster binding
GO:0051287	0.94	NAD binding
GO:0010181	0.94	FMN 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:0044710	1.00	single-organism metabolic process
GO:0055114	0.99	oxidation-reduction process
GO:0044763	0.99	single-organism cellular process
GO:0044237	0.99	cellular metabolic process
GO:0006091	0.98	generation of precursor metabolites and energy
GO:0045333	0.96	cellular respiration
GO:0009060	0.95	aerobic respiration

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	0.99	cell part
GO:0044424	0.96	intracellular part
GO:0044444	0.90	cytoplasmic part
GO:0043234	0.88	protein complex
GO:0044446	0.84	intracellular organelle part
GO:1902494	0.83	catalytic complex
GO:1990204	0.82	oxidoreductase complex
GO:0044429	0.81	mitochondrial part
GO:0044425	0.81	membrane part
GO:0098803	0.76	respiratory chain complex
GO:0045271	0.71	respiratory chain complex I
GO:0098800	0.70	inner mitochondrial membrane protein complex
GO:0005747	0.64	mitochondrial respiratory chain complex I

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	0.123	3eabA	0.485	3.16	0.057	0.670	3.6.4.3	56,58
2	0.060	1chuA	0.530	3.41	0.050	0.806	1.4.3.16	NA
3	0.060	2vcvP	0.377	5.35	0.071	0.864	2.5.1.18	29,36
4	0.060	1gkzA	0.594	3.02	0.087	0.825	2.7.11.4 2.7.1.115	NA
5	0.060	1fw1A	0.480	3.92	0.071	0.806	2.5.1.18 5.2.1.2	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	0.07	2fug1	0.823	1.35	0.353	0.903	1.22	SF4	complex1.pdb.gz	17,18,19,20,21,24,63,64,66,67
2	0.02	2wpnB	0.599	2.97	0.060	0.854	0.72	SBY	complex2.pdb.gz	17,22,23,67,70,71
3	0.01	2bu7A	0.524	3.29	0.040	0.835	0.40	TF3	complex3.pdb.gz	9,10,51,55,78
4	0.01	1nkd0	0.318	2.66	0.054	0.437	0.83	III	complex4.pdb.gz	2,3,5,6,9,13,16,20,21,22,24,28,31,34,35,38,41

	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.