D-I-TASSER P49821-D2

D-I-TASSER results for P49821-D2

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

Input Sequence in FASTA format

>P49821 (90 residues)
GTKLFNISGHVNHPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIPKSV
CETVLMDFDALVQAQTGLGTAAVIVMDRST

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| GTKLFNISGHVNHPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIPKSVCETVLMDFDALVQAQTGLGTAAVIVMDRST
Prediction	CCSSSSSSCCCCCCCSSSSCCCCSHHHHHHHHCCCCCCCCCCSSSSSSCCCCCCCCCHHHHCCCCCCHHHHHHHCCCCCCSSSSSSCCCC
Confidence	965999846877982699718990999999974988898753489996888778759899635876667798739766633899983999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| GTKLFNISGHVNHPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIPKSVCETVLMDFDALVQAQTGLGTAAVIVMDRST
Prediction	842311012315431200133413034004420312373454130202223312303473035134437304633033211000014578
	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

                   |                   |                   |                   |

SS
Seq

CCSSSSSSCCCCCCCSSSSCCCCSHHHHHHHHCCCCCCCCCCSSSSSSCCCCCCCCCHHHHCCCCCCHHHHHHHCCCCCCSSSSSSCCCC
GTKLFNISGHVNHPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIPKSVCETVLMDFDALVQAQTGLGTAAVIVMDRST

5xtbA

0.99

0.98

27.39

1.50

DEthreader

GTKLFNISGHVNHPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGS-STPLIPKSVCETVLMDFDALVQAQTGLGTAAVIVMDRST

5xtbA3

1.00

28.00

3.73

SPARKS-K

GTKLFNISGHVNHPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIPKSVCETVLMDFDALVQAQTGLGTAAVIVMDRST

5xtbA3

1.00

28.00

1.42

MapAlign

GTKLFNISGHVNHPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIPKSVCETVLMDFDALVQAQTGLGTAAVIVMDRST

3i9v1

0.38

0.37

10.87

1.16

CEthreader

GMKLYQISGPVKRPGVYELPMGTTFRELIYEWAGGPL---EPIQAIIPGGSSTPPLPFEEVLDTPMSYEHLQAKGSMLGTGGVILIPERV

5xtbA3

1.00

28.00

3.11

MUSTER

GTKLFNISGHVNHPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIPKSVCETVLMDFDALVQAQTGLGTAAVIVMDRST

6tg9B

0.26

7.88

2.40

HHsearch

GTIPLQIGGNVKRGGLFETGFGITLGELVEDICGGTASGR-PVKAVQVGGPLGAYHPVSDY-HLPFCYEQFAGQGGLVGHAGLVVHDDTA

5xtbA3

1.00

28.00

1.66

FFAS-3D

GTKLFNISGHVNHPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIPKSVCETVLMDFDALVQAQTGLGTAAVIVMDRST

6y79B3

0.71

20.20

1.20

EigenThreader

GTKLFCISGNVNEPCTVEEEMSIPLRELLEKHCGGIKGGWDNLLGVIPGGCSVPILPKNICEDVLMDFDALKDVQSGLGTAAVIVINKQQ

5xtbA

1.00

28.00

2.22

CNFpred

GTKLFNISGHVNHPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIPKSVCETVLMDFDALVQAQTGLGTAAVIVMDRST

5xtbA3

0.99

0.98

27.39

1.50

DEthreader

GTKLFNISGHVNHPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGS-STPLIPKSVCETVLMDFDALVQAQTGLGTAAVIVMDRST

(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	0.977

(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	7zm7B	0.97	0.57	0.789	1.000	model1_7zm7B.pdb.gz
2	5lnk13	0.96	0.69	0.978	1.000	model1_5lnk13.pdb.gz
3	6y79B3	0.96	0.69	0.711	1.000	model1_6y79B3.pdb.gz
4	5xtbA	0.96	0.71	1.000	1.000	model1_5xtbA.pdb.gz
5	8e9gF	0.90	1.20	0.391	0.967	model1_8e9gF.pdb.gz
6	3i9v1	0.90	1.05	0.379	0.967	model1_3i9v1.pdb.gz
7	7nz1F3	0.90	1.47	0.318	0.978	model1_7nz1F3.pdb.gz
8	7awtF	0.90	1.46	0.318	0.978	model1_7awtF.pdb.gz
9	7xqwB	0.88	1.56	0.284	0.978	model1_7xqwB.pdb.gz
10	8oh5B	0.87	1.27	0.333	0.967	model1_8oh5B.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	0.98	NADH dehydrogenase activity
GO:0032553	0.96	ribonucleotide binding
GO:0051539	0.95	4 iron, 4 sulfur cluster binding
GO:0051287	0.95	NAD binding
GO:0010181	0.95	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	0.99	single-organism metabolic process
GO:0009987	0.99	cellular process
GO:0055114	0.98	oxidation-reduction process
GO:0044763	0.98	single-organism cellular process
GO:0006091	0.98	generation of precursor metabolites and energy
GO:0009060	0.96	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	0.98	cell part
GO:0044424	0.96	intracellular part
GO:0044444	0.90	cytoplasmic part
GO:0032991	0.80	macromolecular complex
GO:0043234	0.79	protein complex
GO:0044446	0.78	intracellular organelle part
GO:0044425	0.75	membrane part
GO:0044429	0.74	mitochondrial part
GO:1902494	0.72	catalytic complex
GO:1990204	0.71	oxidoreductase complex
GO:0098803	0.70	respiratory chain complex
GO:0045271	0.63	respiratory chain complex I
GO:0044455	0.63	mitochondrial membrane part
GO:0098800	0.62	inner mitochondrial membrane protein complex
GO:0043226	0.56	organelle
GO:0043229	0.55	intracellular organelle
GO:0043227	0.54	membrane-bounded organelle
GO:0005747	0.54	mitochondrial respiratory chain complex I
GO:0043231	0.53	intracellular membrane-bounded organelle
GO:0005739	0.50	mitochondrion

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	1c4aA	0.525	2.78	0.091	0.733	1.12.7.2	NA
2	0.060	1a47A	0.441	3.79	0.155	0.744	2.4.1.19	NA
3	0.060	2o2vA	0.487	3.78	0.041	0.789	2.7.12.2	NA
4	0.060	3b9jC	0.371	4.81	0.056	0.778	1.17.3.2 1.17.1.4	NA
5	0.060	2v1yA	0.629	2.67	0.115	0.844	2.7.1.153	29,46,62,78

	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	0.02	1euv1	0.600	2.77	0.110	0.811	0.83	III	complex1.pdb.gz	41,44,46,47,56,61,64,84,86,87,88,89
2	0.02	3ah7A	0.581	3.00	0.122	0.811	0.58	FES	complex2.pdb.gz	35,37,39,41,42,43
3	0.01	1mk7D	0.280	4.62	0.060	0.578	0.41	III	complex3.pdb.gz	15,85,88

	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.