D-I-TASSER P48735-D1

D-I-TASSER results for P48735-D1

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

Input Sequence in FASTA format

>P48735 (272 residues)
MAGYLRVVRSLCRASGSRPAWAPAALTAPTSQEQPRRHYADKRIKVAKPVVEMDGDEMTR
IIWQFIKEKLILPHVDIQLKYFDLGLPNRDQTDDQVTIDSALATQKYSVAVKCATITPDE
ARVEEFKLKKMWKSPNGTIRNILGGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQK
GRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQMLEKVCVETVESGAMTKDLAGCIH
GLSNVKLNEHFLNTTDFLDTIKSNLDRALGRQ

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MAGYLRVVRSLCRASGSRPAWAPAALTAPTSQEQPRRHYADKRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDIQLKYFDLGLPNRDQTDDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQMLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTTDFLDTIKSNLDRALGRQ
Prediction	CCCCCCCCCHHHCCCCCCCCCCCHHHCCCHHHHHHHHHHHCCCSSCCCCSSSSSCHHHHHHHHHHHHHHHCCCCCCCCCCSSSCCCCCCCCCCCHHHHHHHHHHHHHCCSSSCCCCCCCHHHHHHHHHHHHHCCCCHHHHHHHCCSSSSSCCSSSCCCCCCCCCCCCCSSSSCCHHHHCCCCCCCCCCSSSSSSCCCCCSCCCSSCCCHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHCCCCCCCCCCCSSCHHHHHHHHHHHHHHHHCCC
Confidence	98643343032146655555552011231134445543211551226986998264899999999999862675345531321576224587753799999999986954640421762545466524552059753566552882466444343599874245668735622301221575567886079995699861343334868899999999999999998455538899985486677664330068999999999999997119
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MAGYLRVVRSLCRASGSRPAWAPAALTAPTSQEQPRRHYADKRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDIQLKYFDLGLPNRDQTDDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQMLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTTDFLDTIKSNLDRALGRQ
Prediction	62332422432233344344244432333334434444334540515310020313300320053036410313051525224210532353533121300300362501041110235464154141342161120102211423122231201362352052134302001102322564444442111012266045442424415403500530150014105433003100100234554554541030440052026305632678
	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                 120                 140                 160                 180                 200                 220                 240                 260

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCHHHCCCCCCCCCCCHHHCCCHHHHHHHHHHHCCCSSCCCCSSSSSCHHHHHHHHHHHHHHHCCCCCCCCCCSSSCCCCCCCCCCCHHHHHHHHHHHHHCCSSSCCCCCCCHHHHHHHHHHHHHCCCCHHHHHHHCCSSSSSCCSSSCCCCCCCCCCCCCSSSSCCHHHHCCCCCCCCCCSSSSSSCCCCCSCCCSSCCCHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHCCCCCCCCCCCSSCHHHHHHHHHHHHHHHHCCC
MAGYLRVVRSLCRASGSRPAWAPAALTAPTSQEQPRRHYADKRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDIQLKYFDLGLPNRDQTDDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQMLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTTDFLDTIKSNLDRALGRQ

1lwdA

0.93

0.79

22.29

1.17

DEthreader

-------------------------------------ADQ--RIKVAKPVVEMDGDEMTRIIWQFIKELILPH-VDVQLKYFDLGLPNRDQTNDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNIGVDDLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQTLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTSDFLDTIKSNLDRALGRQ

1lwdA1

0.98

0.82

22.97

2.46

SPARKS-K

---------------------------------------ADQRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDVQLKYFDLGLPNRDQTNDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGG-----TSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQTLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTSDFLDTIKSNLDRALGRQ

1lwdA

0.98

0.82

23.07

0.92

MapAlign

------------------------------------------RIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDVQLKYFDLGLPNRDQTNDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQTLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTSDFLDTIKSNLDRALG--

1lwdA

0.97

0.83

23.29

0.59

CEthreader

---------------------------------------ADQRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDVQLKYFDLGLPNRDQTNDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGTVGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQTLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTSDFLDTIKSNLDRALGRQ

1lwdA1

0.98

0.82

22.87

2.19

MUSTER

---------------------------------------ADQRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDVQLKYFDLGLPNRDQTNDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGG------SVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQTLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTSDFLDTIKSNLDRALGRQ

1t09A1

0.65

0.54

15.53

1.67

HHsearch

----------------------------------------MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNIGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAGLPN-----VQRSDYLNTFEFMDKLGENLKIKLAQA

1lwdA1

0.97

0.81

22.78

2.80

FFAS-3D

---------------------------------------ADQRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDVQLKYFDLGLPNRDQTNDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGTS-----VLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQTLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTSDFLDTIKSNLDRALGRQ

1t09A1

0.68

0.57

16.33

1.13

EigenThreader

------------------------------------------MSKKIGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRS-DYLNTFEFMDKLGENLKIKLAQA

5i96A

1.00

0.85

23.78

1.69

CNFpred

----------------------------------------DKRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDIQLKYFDLGLPNRDQTDDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIQNILGGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQMLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTTDFLDTIKSNLDRALGRQ

1t09A1

0.63

0.54

15.34

1.17

DEthreader

--------------------------------------MSK-KISG-GSVVEMQGDEMTRIIWELIKELIFPY-VELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNIGVSDVLMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQR-SDYLNTFEFMDKLGENLKIKLAQL

(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	0.907

(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	1t09A	0.84	0.86	0.680	0.849	model1_1t09A.pdb.gz
2	1lwdA	0.83	1.12	0.979	0.857	model1_1lwdA.pdb.gz
3	6aj6A	0.83	1.09	0.593	0.849	model1_6aj6A.pdb.gz
4	2qfwD	0.82	1.18	0.616	0.842	model1_2qfwD.pdb.gz
5	1zorA1	0.79	1.52	0.574	0.820	model1_1zorA1.pdb.gz
6	2uxrA	0.79	1.57	0.516	0.820	model1_2uxrA.pdb.gz
7	4aoyA	0.72	1.43	0.588	0.743	model1_4aoyA.pdb.gz
8	3us8A2	0.70	0.89	0.711	0.713	model1_3us8A2.pdb.gz
9	2iv0A	0.63	3.23	0.180	0.746	model1_2iv0A.pdb.gz
10	2d4vA	0.63	2.83	0.199	0.724	model1_2d4vA.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:0004450	1.00	isocitrate dehydrogenase (NADP+) activity
GO:0000287	0.92	magnesium ion binding
GO:0050662	0.79	coenzyme binding
GO:0000166	0.79	nucleotide binding
GO:0051287	0.78	NAD binding
GO:0051990	0.62	(R)-2-hydroxyglutarate dehydrogenase activity
GO:0042803	0.62	protein homodimerization activity
GO:0005102	0.62	receptor binding
GO:0098641	0.61	cadherin binding involved in cell-cell adhesion
GO:0050661	0.61	NADP 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:0044699	0.99	single-organism process
GO:0008152	0.97	metabolic process
GO:0006082	0.96	organic acid metabolic process
GO:0019752	0.95	carboxylic acid metabolic process
GO:0006102	0.94	isocitrate metabolic process
GO:0044238	0.85	primary metabolic process
GO:0043648	0.82	dicarboxylic acid metabolic process
GO:0032787	0.82	monocarboxylic acid metabolic process
GO:0006103	0.81	2-oxoglutarate metabolic process
GO:0006099	0.80	tricarboxylic acid cycle
GO:0005975	0.79	carbohydrate metabolic process
GO:0006097	0.78	glyoxylate cycle
GO:0055114	0.67	oxidation-reduction process
GO:0048513	0.67	animal organ development
GO:0044767	0.67	single-organism developmental process
GO:1901564	0.65	organonitrogen compound metabolic process
GO:0050896	0.65	response to stimulus
GO:0034641	0.64	cellular nitrogen compound metabolic process
GO:0006950	0.64	response to stress
GO:0042221	0.63	response to chemical
GO:0006979	0.63	response to oxidative stress
GO:0006739	0.63	NADP metabolic process
GO:0006740	0.62	NADPH regeneration
GO:0071071	0.61	regulation of phospholipid biosynthetic process
GO:0060696	0.61	regulation of phospholipid catabolic process
GO:0048545	0.61	response to steroid hormone
GO:0008585	0.61	female gonad development
GO:0006749	0.61	glutathione metabolic process
GO:0098609	0.60	cell-cell adhesion

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	1.00	cell part
GO:0044424	0.99	intracellular part
GO:0044444	0.98	cytoplasmic part
GO:0043231	0.88	intracellular membrane-bounded organelle
GO:0005739	0.72	mitochondrion
GO:0005737	0.56	cytoplasm
GO:0005777	0.51	peroxisome

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	3blvH	0.559	2.98	0.229	0.651	1.1.1.41	NA
2	0.060	2dhtA	0.602	3.01	0.192	0.713	1.1.1.42	NA
3	0.060	1itwB	0.694	2.49	0.132	0.779	1.1.1.42	NA
4	0.060	2epoA	0.458	5.33	0.059	0.710	3.2.1.52	NA
5	0.060	1wpwB	0.595	2.58	0.195	0.680	1.1.1.85	165,168,234

	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	0.71	3masB	0.834	0.63	0.686	0.842	1.59	NAP	complex1.pdb.gz	112,115,117,122,136,147,148,168,169,170,171,172,173,174,186,187
2	0.63	1lwdA	0.833	1.12	0.979	0.857	1.14	ICT	complex2.pdb.gz	117,134,136,140
3	0.42	2uxrA	0.790	1.57	0.516	0.820	1.58	ICT	complex3.pdb.gz	147,168,169,171,186,187

	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.