Receptor
PDB id Resolution Class Description Source Keywords
3PKA 1.25 Å EC: 3.4.11.18 M. TUBERCULOSIS METAP WITH BENGAMIDE ANALOG Y02, IN MN FORM MYCOBACTERIUM TUBERCULOSIS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: INHIBITION OF MYCOBACTERIUM TUBERCULOSIS METHIONINE AMINOPEPTIDASES BY BENGAMIDE DERIVATIVES. CHEMMEDCHEM V. 6 1041 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:290;
Invalid;
none;
submit data
35.453 Cl [Cl-]
MN A:286;
A:287;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
SO4 A:289;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
Y02 A:288;
Valid;
none;
ic50 = 0.54 uM
423.543 C23 H37 N O6 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IU9 1.75 Å EC: 3.4.11.18 M. TUBERCULOSIS METHIONINE AMINOPEPTIDASE WITH NI INHIBITOR MYCOBACTERIUM TUBERCULOSIS ENZYME-INHIBITOR COMPLEX AMINOPEPTIDASE COBALT HYDROLASEBINDING PROTEASE
Ref.: CATALYSIS AND INHIBITION OF MYCOBACTERIUM TUBERCULO METHIONINE AMINOPEPTIDASE J.MED.CHEM. V. 53 1329 2010
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3IU9 ic50 = 0.24 uM T07 C9 H8 Cl2 N4 S c1cc(c(cc1....
2 3IU7 ic50 = 16 uM FCD C11 H7 Cl O3 c1ccc(c(c1....
3 3PKE - Y10 C21 H31 N O5 CC(C)(C)/C....
4 3PKB ic50 = 0.62 uM Y16 C14 H26 N2 O6 CC(C)(C)/C....
5 3PKA ic50 = 0.54 uM Y02 C23 H37 N O6 Cc1cc(c(c(....
6 3PKC ic50 = 0.96 uM Y08 C22 H38 N2 O6 CC(C)(C)/C....
7 3IU8 ic50 = 0.58 uM T03 C9 H8 F N3 S c1cc(ccc1C....
8 3PKD ic50 = 0.76 uM Y10 C21 H31 N O5 CC(C)(C)/C....
9 1YJ3 - MET C5 H11 N O2 S CSCC[C@@H]....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3IU9 ic50 = 0.24 uM T07 C9 H8 Cl2 N4 S c1cc(c(cc1....
2 3IU7 ic50 = 16 uM FCD C11 H7 Cl O3 c1ccc(c(c1....
3 3PKE - Y10 C21 H31 N O5 CC(C)(C)/C....
4 3PKB ic50 = 0.62 uM Y16 C14 H26 N2 O6 CC(C)(C)/C....
5 3PKA ic50 = 0.54 uM Y02 C23 H37 N O6 Cc1cc(c(c(....
6 3PKC ic50 = 0.96 uM Y08 C22 H38 N2 O6 CC(C)(C)/C....
7 3IU8 ic50 = 0.58 uM T03 C9 H8 F N3 S c1cc(ccc1C....
8 3PKD ic50 = 0.76 uM Y10 C21 H31 N O5 CC(C)(C)/C....
9 1YJ3 - MET C5 H11 N O2 S CSCC[C@@H]....
50% Homology Family (69)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2NQ6 ic50 = 1.5 uM HM4 C14 H16 N4 O3 S CC(C)(C)OC....
2 4U69 Ki = 54.8 uM Q07 C6 H16 N O3 P CCC[C@H](C....
3 2G6P ic50 = 0.6 uM HM2 C18 H17 Cl N4 Cc1c(c(nc(....
4 4U73 Ki = 6.6 uM Q02 C7 H10 N O3 P c1ccc(cc1)....
5 4IKT ic50 = 0.67 uM TFV C18 H16 Cl F3 N6 Cc1c(c(nc(....
6 4U6Z Ki = 3.9 uM Q07 C6 H16 N O3 P CCC[C@H](C....
7 4U70 Ki = 9.5 uM Q04 C8 H18 N O3 P C1CCC(CC1)....
8 4FLI ic50 = 3.59 uM Y16 C14 H26 N2 O6 CC(C)(C)/C....
9 4U6C Ki = 9.9 uM Q06 C8 H18 N O3 P C1CCC(C1)C....
10 4IKR ic50 = 0.59 uM PVP C16 H20 Cl N5 O Cc1c(c(nc(....
11 4FLK ic50 = 5.58 uM Y10 C21 H31 N O5 CC(C)(C)/C....
12 4IKU ic50 = 1.79 uM SHX C19 H18 Cl N5 O Cc1c(c(nc(....
13 2NQ7 ic50 = 2.9 uM HM5 C14 H16 N4 O2 S CC(C)(C)C(....
14 4FLL ic50 = 5.14 uM YZ6 C25 H35 N O6 CC(C)(C)/C....
15 4U71 Ki = 6 uM Q03 C7 H16 N O3 P C1CCC(CC1)....
16 4HXX - 1AY C28 H29 Cl2 N5 Cc1c(c(nc(....
17 4IKS ic50 = 7.23 uM TFD C18 H16 Cl F3 N6 Cc1c(c(nc(....
18 4U6E Ki = 111.6 uM Q02 C7 H10 N O3 P c1ccc(cc1)....
19 4U1B Ki = 4.9 uM Q08 C8 H20 N O3 P CCCC(CCC)[....
20 4FLJ ic50 = 7.45 uM Y08 C22 H38 N2 O6 CC(C)(C)/C....
21 2GG0 ic50 = 1.7 uM U11 C16 H20 F3 N3 O5 C[C@@H](C(....
22 1YVM Ki = 0.4 uM TMG C10 H7 N3 S c1ccc2c(c1....
23 2GU6 - NLP C5 H14 N O3 P CCCC[C@H](....
24 2Q95 ic50 = 1.6 uM A05 C11 H6 Cl N O5 c1cc(c(cc1....
25 2GG8 ic50 = 25 uM U15 C20 H31 N3 O5 Cc1ccc(cc1....
26 2GTX - NLP C5 H14 N O3 P CCCC[C@H](....
27 2EVC ic50 = 0.29 uM FC3 C12 H7 F3 O3 c1ccc(c(c1....
28 4A6W ic50 = 1.9 uM 5C1 C10 H7 Cl N2 O3 c1ccc(c(c1....
29 2GG3 ic50 = 0.58 uM U13 C9 H7 F N6 [H]/N=C/1C....
30 3D27 ic50 = 55.7 uM W29 C12 H12 O2 S CCc1ccsc1c....
31 2GG7 ic50 = 1.75 uM U14 C10 H8 N6 O2 [H]/N=C1/C....
32 2GU5 - NLP C5 H14 N O3 P CCCC[C@H](....
33 1XNZ ic50 = 0.24 uM FCD C11 H7 Cl O3 c1ccc(c(c1....
34 4A6V ic50 = 1.9 uM IKY C11 H7 F3 N2 O3 c1ccc(c(c1....
35 1C21 - MET C5 H11 N O2 S CSCC[C@@H]....
36 2Q92 ic50 = 1.1 uM B23 C11 H7 N O5 c1ccc(c(c1....
37 1C27 - NLP C5 H14 N O3 P CCCC[C@H](....
38 1C24 - MPJ C4 H12 N O2 P S CSCC[C@H](....
39 2EVO ic50 = 0.067 uM CT0 C10 H13 N3 O2 S c1csc(n1)N....
40 2P99 ic50 = 1.16 uM YE6 C11 H9 Cl N2 O2 c1ccc(c(c1....
41 2GG9 ic50 = 3.5 uM U16 C22 H35 N3 O5 CC(C)C[C@H....
42 2Q94 ic50 = 0.37 uM A04 C12 H7 F3 O4 c1ccc(c(c1....
43 2P98 Ki = 0.64 uM YE7 C12 H10 N4 O c1ccc2c(c1....
44 2GGB ic50 = 12 uM U17 C17 H33 N3 O6 CCCC[C@H](....
45 2EVM ic50 = 0.693 uM FC2 C11 H6 Cl2 O3 c1cc(c(cc1....
46 1C22 - MF3 C5 H8 F3 N O2 S C(CSC(F)(F....
47 1C23 - MPH C4 H12 N O3 P S CSCC[C@H](....
48 2Q96 ic50 = 1.2 uM A18 C12 H9 Cl O3 c1ccc(c(c1....
49 2BB7 ic50 = 2.14 uM QMS C10 H10 N2 O2 S CS(=O)(=O)....
50 2GG2 ic50 = 0.25 uM U12 C10 H7 F3 N6 c1cc(cc(c1....
51 2GGC - MET C5 H11 N O2 S CSCC[C@@H]....
52 2GU4 - NLP C5 H14 N O3 P CCCC[C@H](....
53 2Q93 ic50 = 0.56 uM B21 C12 H10 O4 COc1ccccc1....
54 2GG5 ic50 = 0.25 uM U19 C10 H7 F3 N6 [H]/N=C1/C....
55 3MAT - AHH ALA LEU VAL 0A9 n/a n/a
56 2P9A ic50 = 6.56 uM YE6 C11 H9 Cl N2 O2 c1ccc(c(c1....
57 4IU6 - FZ1 C24 H23 N5 O COc1ccc(cc....
58 1QXZ ic50 ~ 19 uM M3C C8 H14 N2 O2 S2 CSCC[C@@H]....
59 1QXY ic50 ~ 16 uM M2C C10 H16 N2 O2 S CSCC[C@@H]....
60 1QXW ic50 ~ 7 uM M1C C10 H22 N2 O2 CCCC[C@@H]....
61 3IU9 ic50 = 0.24 uM T07 C9 H8 Cl2 N4 S c1cc(c(cc1....
62 3IU7 ic50 = 16 uM FCD C11 H7 Cl O3 c1ccc(c(c1....
63 3PKE - Y10 C21 H31 N O5 CC(C)(C)/C....
64 3PKB ic50 = 0.62 uM Y16 C14 H26 N2 O6 CC(C)(C)/C....
65 3PKA ic50 = 0.54 uM Y02 C23 H37 N O6 Cc1cc(c(c(....
66 3PKC ic50 = 0.96 uM Y08 C22 H38 N2 O6 CC(C)(C)/C....
67 3IU8 ic50 = 0.58 uM T03 C9 H8 F N3 S c1cc(ccc1C....
68 3PKD ic50 = 0.76 uM Y10 C21 H31 N O5 CC(C)(C)/C....
69 1YJ3 - MET C5 H11 N O2 S CSCC[C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: Y02; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 Y02 1 1
2 Y16 0.535211 0.722222
3 YZ6 0.457447 0.763636
4 Y10 0.423529 0.703704
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IU9; Ligand: T07; 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: 3iu9.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3IU9; Ligand: T07; 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: 3iu9.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3IU9; Ligand: T07; 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: 3iu9.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3IU9; Ligand: T07; 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: 3iu9.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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