Receptor
PDB id Resolution Class Description Source Keywords
3IU8 1.85 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:291;
A:292;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
NI A:286;
A:287;
A:288;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
SO4 A:290;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
T03 A:289;
Valid;
none;
ic50 = 0.58 uM
209.243 C9 H8 F N3 S c1cc(...
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 ic50 = 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 (2D)
Ligand no: 1; Ligand: T03; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 T03 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: T03; Similar ligands found: 197
No: Ligand Similarity coefficient
1 D4G 0.9342
2 KPV 0.9324
3 1YO 0.9322
4 F90 0.9294
5 T07 0.9237
6 KLS 0.9218
7 QH3 0.9215
8 0OY 0.9210
9 MFY 0.9206
10 LJ1 0.9203
11 BZM 0.9199
12 4BX 0.9197
13 6FG 0.9187
14 3IP 0.9187
15 YIP 0.9181
16 5PV 0.9178
17 GJB 0.9173
18 LJ2 0.9148
19 ARG 0.9141
20 LL2 0.9134
21 YTZ 0.9133
22 94X 0.9125
23 HX8 0.9112
24 1PS 0.9081
25 L12 0.9063
26 LPA 0.9057
27 SB7 0.9056
28 4FP 0.9053
29 S46 0.9047
30 9VQ 0.9045
31 D53 0.9041
32 TYR 0.9032
33 HJD 0.9031
34 IJ6 0.9019
35 5TO 0.9015
36 GGB 0.9014
37 I2E 0.9014
38 STL 0.9009
39 IJ4 0.9009
40 AHL 0.9006
41 D8Y 0.9005
42 RQD 0.9004
43 4YZ 0.9003
44 PHE 0.9002
45 ISA 0.8997
46 HS6 0.8995
47 0XR 0.8993
48 RDV 0.8989
49 A8K 0.8987
50 BZQ 0.8983
51 S0B 0.8980
52 CUT 0.8979
53 27K 0.8970
54 ENO 0.8970
55 M5H 0.8964
56 36M 0.8955
57 DA3 0.8954
58 CLT 0.8953
59 848 0.8942
60 KYN 0.8942
61 AX5 0.8933
62 HS7 0.8932
63 YOF 0.8930
64 OGY 0.8928
65 C4E 0.8928
66 DTY 0.8927
67 6J5 0.8922
68 0A1 0.8922
69 6IP 0.8917
70 IPO 0.8908
71 3GZ 0.8907
72 2UB 0.8906
73 6C5 0.8904
74 C82 0.8902
75 HRG 0.8898
76 AHN 0.8898
77 11X 0.8896
78 00G 0.8895
79 V15 0.8894
80 4TB 0.8894
81 TPM 0.8893
82 IAR 0.8892
83 GXD 0.8887
84 3IB 0.8887
85 SFY 0.8885
86 5GT 0.8885
87 SAZ 0.8882
88 JF5 0.8882
89 4Z0 0.8880
90 S8P 0.8878
91 TRP 0.8877
92 TZM 0.8875
93 IJ1 0.8871
94 08D 0.8867
95 DAH 0.8867
96 1HR 0.8865
97 API 0.8864
98 XI7 0.8864
99 ZIQ 0.8864
100 MMS 0.8864
101 1VK 0.8862
102 6C4 0.8859
103 4Z1 0.8858
104 ILO 0.8855
105 0V8 0.8850
106 4ZD 0.8847
107 EYJ 0.8840
108 LVD 0.8839
109 DAR 0.8836
110 GGG 0.8835
111 3VR 0.8831
112 TOH 0.8830
113 JX7 0.8823
114 S0W 0.8820
115 PBN 0.8815
116 3D3 0.8811
117 GHQ 0.8811
118 S0F 0.8810
119 6MW 0.8807
120 0A9 0.8807
121 NAL 0.8805
122 ENW 0.8801
123 6C9 0.8797
124 M6H 0.8791
125 ITW 0.8788
126 MJW 0.8788
127 ZZU 0.8787
128 LTN 0.8787
129 FT6 0.8785
130 BVB 0.8784
131 RE2 0.8781
132 3H2 0.8778
133 IW5 0.8776
134 ALY 0.8774
135 N2Y 0.8762
136 SE5 0.8758
137 AX4 0.8750
138 DI9 0.8749
139 Z79 0.8744
140 3CR 0.8743
141 IW4 0.8740
142 M5E 0.8738
143 TYC 0.8738
144 A7Q 0.8728
145 5DL 0.8727
146 TZP 0.8720
147 SX2 0.8719
148 3VW 0.8718
149 1A6 0.8716
150 37E 0.8714
151 4MP 0.8710
152 5LD 0.8709
153 1BN 0.8704
154 IW3 0.8702
155 4BF 0.8700
156 ENG 0.8698
157 6HO 0.8696
158 58X 0.8695
159 GNW 0.8694
160 7R4 0.8694
161 EN1 0.8693
162 1AJ 0.8692
163 BSA 0.8691
164 SB9 0.8682
165 PYU 0.8682
166 S8G 0.8680
167 M74 0.8675
168 S7A 0.8669
169 HFA 0.8663
170 TCR 0.8661
171 4Z9 0.8661
172 YPN 0.8660
173 IOS 0.8660
174 B3U 0.8660
175 TR7 0.8659
176 A06 0.8658
177 FHC 0.8655
178 OOG 0.8647
179 GZ2 0.8641
180 OA1 0.8637
181 RK4 0.8625
182 5F5 0.8625
183 2NP 0.8617
184 EQA 0.8617
185 GO2 0.8610
186 30G 0.8610
187 GLY GLY GLY 0.8602
188 ZYC 0.8592
189 CIR 0.8588
190 PFF 0.8587
191 LEL 0.8581
192 S7D 0.8580
193 15N 0.8569
194 CUQ 0.8566
195 EUH 0.8543
196 LL1 0.8536
197 D1Y 0.8524
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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