Receptor
PDB id Resolution Class Description Source Keywords
1M67 2.5 Å EC: 1.1.1.8 CRYSTAL STRUCTURE OF LEISHMANIA MEXICANA GPDH COMPLEXED WITH 2-BROMO-6-HYDROXY-PURINE LEISHMANIA MEXICANA NAD-BINDING MOTIF OXIDOREDUCTASE
Ref.: ANOMALOUS DIFFERENCES OF LIGHT ELEMENTS IN DETERMIN PRECISE BINDING MODES OF LIGANDS TO GLYCEROL-3-PHOS DEHYDROGENASE CHEM.BIOL. V. 9 1189 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BOA A:402;
Valid;
none;
submit data
215.008 C5 H3 Br N4 O c1[nH...
PLM A:401;
Valid;
none;
submit data
256.424 C16 H32 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N1G 2.5 Å EC: 1.1.1.8 CRYSTAL STRUCTURE OF LEISHMANIA MEXICANA GLYCEROL-3-PHOSPHAT DEHYDROGENASE WITH INHIBITOR BCP LEISHMANIA MEXICANA NAD BINDING DOMAIN OXIDOREDUCTASE
Ref.: ANOMALOUS DIFFERENCES OF LIGHT ELEMENTS IN DETERMIN PRECISE BINDING MODES OF LIGANDS TO GLYCEROL-3-PHOS DEHYDROGENASE. CHEM.BIOL. V. 9 1189 2002
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1JDJ - CFP C5 H2 Cl F N4 c1[nH]c2c(....
2 1M66 - PLM C16 H32 O2 CCCCCCCCCC....
3 1N1G ic50 = 5 mM BCP C5 H2 Br Cl N4 c1[nH]c2c(....
4 1M67 - PLM C16 H32 O2 CCCCCCCCCC....
5 1N1E - NDE C24 H32 N7 O20 P3 c1c[n+](cc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1JDJ - CFP C5 H2 Cl F N4 c1[nH]c2c(....
2 1M66 - PLM C16 H32 O2 CCCCCCCCCC....
3 1N1G ic50 = 5 mM BCP C5 H2 Br Cl N4 c1[nH]c2c(....
4 1M67 - PLM C16 H32 O2 CCCCCCCCCC....
5 1N1E - NDE C24 H32 N7 O20 P3 c1c[n+](cc....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1JDJ - CFP C5 H2 Cl F N4 c1[nH]c2c(....
2 1M66 - PLM C16 H32 O2 CCCCCCCCCC....
3 1N1G ic50 = 5 mM BCP C5 H2 Br Cl N4 c1[nH]c2c(....
4 1M67 - PLM C16 H32 O2 CCCCCCCCCC....
5 1N1E - NDE C24 H32 N7 O20 P3 c1c[n+](cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BOA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BOA 1 1
2 BCP 0.5 0.697674
Ligand no: 2; Ligand: PLM; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 0.413793 0.75
62 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N1G; Ligand: BCP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1n1g.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1N1G; Ligand: BCP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1n1g.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1N1G; Ligand: BCP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1n1g.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1N1G; Ligand: BCP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1n1g.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1N1G; Ligand: BCP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1n1g.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1N1G; Ligand: BCP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1n1g.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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