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Receptor
PDB id Resolution Class Description Source Keywords
3IU7 1.4 Å EC: 3.4.11.18 M. TUBERCULOSIS METHIONINE AMINOPEPTIDASE WITH MN 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:291;
Invalid;
none;
submit data
35.453 Cl [Cl-]
FCD A:288;
A:289;
Valid;
Valid;
none;
none;
ic50 = 16 uM
222.624 C11 H7 Cl O3 c1ccc...
MN A:286;
A:287;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
SO4 A:290;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
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: FCD; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 FCD 1 1
2 FC2 0.529412 1
3 FC3 0.509434 0.741935
4 B21 0.509434 0.666667
5 A04 0.5 0.705882
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: 83
This union binding pocket(no: 1) in the query (biounit: 3iu9.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 6F9G PUT 1.38889
2 5KY9 GDP 1.38889
3 5KXQ GDP 1.38889
4 2G30 ALA ALA PHE 1.55039
5 3SUT OAN 1.73611
6 5V3D FCN 2.06897
7 1JX6 AI2 2.08333
8 4KBA 1QM 2.08333
9 3W21 AKG 2.1978
10 2HJ9 AI2 2.26244
11 5HWV MBN 2.30769
12 3QSB 743 2.43056
13 2ZI8 SDT 2.43056
14 5A6B OAN 2.43056
15 1GQG DCD 2.43056
16 1UMZ BGC BGC XYS BGC XYS GAL 2.51799
17 6EK3 OUL 2.71493
18 2WNF CG3 A2G GAL 2.77778
19 3WG3 A2G GAL NAG FUC 2.80899
20 5I0U DCY 3
21 5FYR INS 3.125
22 2REG CHT 3.125
23 3SIX GDP 3.125
24 4RF7 ARG 3.125
25 5JJU AMP 3.125
26 3GD8 GOL 3.13901
27 1J3R 6PG 3.15789
28 4GC1 MAN MAN 3.26087
29 4GNC ASO 3.47222
30 4FFG 0U8 3.47222
31 5GQI CTP 3.64372
32 4OJP MAL 3.81944
33 2CH5 NAG 3.81944
34 4TVD BGC 3.81944
35 5N0F 7K2 4.16667
36 5D3X 4IP 4.19162
37 6B3P GLC GLC GLC GLC 4.30622
38 6AYU MLI 4.51389
39 3CXO 3LR 4.51389
40 5FD0 NAG 4.51389
41 2VRQ XYP XYP AHR 4.51389
42 3W6X HZP 4.80349
43 6DND PLP 4.86111
44 5JSP DQY 4.97512
45 4E8C GAL 5.20833
46 2WVZ KIF 5.20833
47 1I82 BGC BGC 5.29101
48 4RGA 3PV 5.90278
49 3KO0 TFP 5.94059
50 3T7V MD0 6.25
51 1RGE 2GP 6.25
52 3PD6 PMP 6.59722
53 4CPB GAL CN8 6.61157
54 5TZO 7V7 6.91489
55 3I7V B4P 7.46269
56 5H9P TD2 7.59494
57 2OFW ADX 7.69231
58 1T66 FLU 7.72727
59 3VYK MMA MAN NAG MAN NAG NAG 7.75194
60 1LSH PLD 7.98611
61 5FLJ QUE 8.06452
62 5LXB 7A9 8.26446
63 5JR6 01B PRO PRO ALA NH2 8.33333
64 4IAW LIZ 8.51064
65 1S5O 152 8.68056
66 5ODY 9SK 8.69565
67 5TVM PUT 9.41177
68 3JQ3 ADP 10.0694
69 5YV5 ADP 10.4167
70 2YKL NLD 10.8491
71 3L24 GOA 11.4583
72 4ZWP M44 11.4583
73 5KEW 6SB 11.8056
74 4Y24 TD2 12.3377
75 3ZMR GLO BGC BGC XYS BGC XYS XYS 12.5
76 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 13.1579
77 5F6U 5VK 15.9236
78 3SI2 PBD 16.3194
79 1WUW TSU 17.7778
80 1CHM CMS 19.0972
81 4S00 AKR 32.9861
82 5WZE PRO 35.4167
83 5M4Q PRO 40.2778
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: 7
This union binding pocket(no: 4) in the query (biounit: 3iu9.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 5AEW BNL 3.47222
2 3SHR CMP 4.86111
3 3SAO DBH 6.25
4 3PDB PMP 6.59722
5 3KJQ B94 7.36842
6 1YQT ADP 10.4167
7 4TQK NAG 16.6667
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