Receptor
PDB id Resolution Class Description Source Keywords
3RGQ 2.05 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF PTPMT1 IN COMPLEX WITH PI(5)P MUS MUSCULUS PHOSPHATIDYLGLYCEROL PHOSPHATE (PGP) PHOSPHATASE HYDROLASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF PTPMT1, A PHO REQUIRED FOR CARDIOLIPIN SYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 108 11860 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5P5 A:300;
Valid;
none;
submit data
554.374 C17 H32 O16 P2 CCCC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RGQ 2.05 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF PTPMT1 IN COMPLEX WITH PI(5)P MUS MUSCULUS PHOSPHATIDYLGLYCEROL PHOSPHATE (PGP) PHOSPHATASE HYDROLASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF PTPMT1, A PHO REQUIRED FOR CARDIOLIPIN SYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 108 11860 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 3RGQ - 5P5 C17 H32 O16 P2 CCCC(=O)OC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 3RGQ - 5P5 C17 H32 O16 P2 CCCC(=O)OC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3RGQ - 5P5 C17 H32 O16 P2 CCCC(=O)OC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5P5; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 5P5 1 1
2 PIB 1 1
3 DB4 0.84127 1
4 PBU 0.818182 1
5 PIF 0.623377 0.938776
6 PIO 0.620253 0.938776
7 52N 0.620253 0.938776
8 3PI 0.613333 0.957447
9 IP9 0.6 0.918367
10 PII 0.597403 0.918367
11 PIZ 0.592593 0.918367
12 4PT 0.5625 0.9375
13 B7N 0.534884 0.9
14 T7X 0.51087 0.9
15 CN6 0.413793 0.76
16 44E 0.413333 0.795918
17 PSF 0.409639 0.684211
18 CN3 0.404494 0.76
19 PD7 0.402597 0.795918
20 44G 0.402439 0.764706
21 PIE 0.4 0.843137
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RGQ; Ligand: 5P5; Similar sites found: 58
This union binding pocket(no: 1) in the query (biounit: 3rgq.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B20 NAD 0.006021 0.44344 None
2 5FB3 NDP 0.02112 0.42186 None
3 1OBV FMN 0.01686 0.41197 None
4 1AKV FMN 0.02082 0.41185 None
5 3R5W F42 0.01727 0.41018 None
6 3F6R FMN 0.02216 0.40383 None
7 1J0X NAD 0.01513 0.44168 1.92308
8 2YBQ UP2 0.03988 0.41135 1.92308
9 1JDC GLC GLC GLC GLC 0.01321 0.42159 2.5641
10 2B4R NAD 0.0148 0.42923 3.20513
11 5JY6 NAD 0.03775 0.42315 3.20513
12 4KCT FDP 0.009581 0.41657 3.20513
13 3L4S 3PG 0.0408 0.40693 3.20513
14 3L4S NAD 0.03905 0.40693 3.20513
15 2BES RES 0.005357 0.4299 3.84615
16 3QV1 NAD 0.01603 0.42291 3.84615
17 5A89 ADP 0.04702 0.41314 3.84615
18 3FG2 FAD 0.0327 0.41196 3.84615
19 1J0D 5PA 0.03227 0.40708 3.84615
20 2PWY SAH 0.0337 0.40244 3.84615
21 1H0H 2MD 0.02843 0.41471 4.48718
22 5W8V 9YP 0.02183 0.41299 4.48718
23 1T57 FMN 0.02843 0.40426 4.48718
24 5KQG 6VX 0.0005133 0.47926 5.12821
25 4B2D FBP 0.00615 0.42998 5.12821
26 1LH0 ORO 0.02265 0.40212 5.12821
27 1TLL FMN 0.02041 0.41397 5.76923
28 5IXJ THR 0.04038 0.4048 5.76923
29 3GD4 FAD 0.04088 0.42594 6.41026
30 4BV6 FAD 0.04347 0.41329 6.41026
31 3RLF ANP 0.03258 0.40216 6.41026
32 1RM4 NDP 0.03952 0.40176 7.05128
33 1DSS NAD 0.01137 0.42925 7.69231
34 3OZG SSI 0.02299 0.40151 7.69231
35 2R4J FAD 0.04806 0.41857 9.61539
36 2R4J 13P 0.04806 0.41857 9.61539
37 4N82 FMN 0.02337 0.4009 9.61539
38 1F2U ATP 0.03709 0.40143 11.4865
39 1ZSQ PIB 0.000005732 0.59715 12.1795
40 2OZ5 7XY 0.0004113 0.50836 12.1795
41 4IP7 FBP 0.02238 0.40153 12.1795
42 3P9Y N7P THR SEP PRO SER TYR SET 0.0008481 0.47844 12.8205
43 5JCM ISD 0.01787 0.45108 12.8205
44 5JCM FAD 0.01745 0.45108 12.8205
45 5JCM NAD 0.01787 0.45108 12.8205
46 4LFL TG6 0.005169 0.42882 12.8205
47 5IRN ADP 0.01879 0.40439 13.4615
48 2VF7 ADP 0.01993 0.40042 13.4615
49 1U26 IHS 0.0003313 0.49382 15.3846
50 3O2Q PRO THR SEP PRO SER TYR 0.00002239 0.56274 18.5897
51 3HQP FDP 0.008378 0.41743 20.5128
52 3F81 STT 0.0000001182 0.69588 23.0769
53 3V0H I3P 0.000006007 0.56734 25.641
54 2CDU FAD 0.0439 0.40714 28.8462
55 4WOH 4NP 0.0000000004835 0.63017 29.4872
56 1OHE ACE ALA SEP PRO 0.00003922 0.52857 33.3333
57 4KYQ FLC 0.0002513 0.50573 35.2564
58 2IMG MLT 0.00001507 0.50767 37.7483
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