Receptor
PDB id Resolution Class Description Source Keywords
2Q96 1.6 Å EC: 3.4.11.18 E. COLI METHIONINE AMINOPEPTIDASE MN-FORM WITH INHIBITOR A18 ESCHERICHIA COLI AMINOPEPTIDASE HYDROLASE DINUCLEAR MN(II)-FORM ENZYME- INHIBITOR COMPLEX METALLOENZYME
Ref.: STRUCTURAL ANALYSIS OF INHIBITION OF E. COLI METHIONINE AMINOPEPTIDASE: IMPLICATION OF LOOP FLEXIBILITY IN SELECTIVE INHIBITION OF BACTERIAL ENZYMES. BMC STRUCT.BIOL. V. 7 84 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A18 A:400;
 Valid;
 none;
 ic50 = 1.2 uM
236.651 C12 H9 Cl O3 c1ccc...
MN A:301;
A:302;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
54.938 Mn [Mn+2...
NA A:500;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YVM 1.6 Å EC: 3.4.11.18 E. COLI METHIONINE AMINOPEPTIDASE IN COMPLEX WITH THIABENDAZOLE ESCHERICHIA COLI HYDROLASE(ALPHA-AMINOACYLPEPTIDE) METAL COMPLEX THIABENDAZOLE METHIONINE AMINOPEPTIDASE INHIBITOR
Ref.: METAL IONS AS COFACTORS FOR THE BINDING OF INHIBITORS TO METHIONINE AMINOPEPTIDASE: A CRITICAL VIEW OF THE RELEVANCE OF IN VITRO METALLOENZYME ASSAYS. ANGEW.CHEM.INT.ED.ENGL. V. 44 3620 2005
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2GG0 ic50 = 1.7 uM U11 C16 H20 F3 N3 O5 C[C@@H](C(....
2 1YVM Ki = 0.4 uM TMG C10 H7 N3 S c1ccc2c(c1....
3 2GU6 - NLP C5 H14 N O3 P CCCC[C@H](....
4 2Q95 ic50 = 1.6 uM A05 C11 H6 Cl N O5 c1cc(c(cc1....
5 2GG8 ic50 = 25 uM U15 C20 H31 N3 O5 Cc1ccc(cc1....
6 2GTX - NLP C5 H14 N O3 P CCCC[C@H](....
7 2EVC ic50 = 0.29 uM FC3 C12 H7 F3 O3 c1ccc(c(c1....
8 4A6W ic50 = 1.9 uM 5C1 C10 H7 Cl N2 O3 c1ccc(c(c1....
9 2GG3 ic50 = 0.58 uM U13 C9 H7 F N6 [H]/N=C/1C....
10 3D27 ic50 = 55.7 uM W29 C12 H12 O2 S CCc1ccsc1c....
11 2GG7 ic50 = 1.75 uM U14 C10 H8 N6 O2 [H]/N=C1/C....
12 2GU5 - NLP C5 H14 N O3 P CCCC[C@H](....
13 1XNZ ic50 = 0.24 uM FCD C11 H7 Cl O3 c1ccc(c(c1....
14 4A6V ic50 = 1.9 uM IKY C11 H7 F3 N2 O3 c1ccc(c(c1....
15 1C21 - MET C5 H11 N O2 S CSCC[C@@H]....
16 2Q92 ic50 = 1.1 uM B23 C11 H7 N O5 c1ccc(c(c1....
17 1C27 - NLP C5 H14 N O3 P CCCC[C@H](....
18 1C24 - MPJ C4 H12 N O2 P S CSCC[C@H](....
19 2EVO ic50 = 0.067 uM CT0 C10 H13 N3 O2 S c1csc(n1)N....
20 2P99 ic50 = 1.16 uM YE6 C11 H9 Cl N2 O2 c1ccc(c(c1....
21 2GG9 ic50 = 3.5 uM U16 C22 H35 N3 O5 CC(C)C[C@H....
22 2Q94 ic50 = 0.37 uM A04 C12 H7 F3 O4 c1ccc(c(c1....
23 2P98 ic50 = 0.64 uM YE7 C12 H10 N4 O c1ccc2c(c1....
24 2GGB ic50 = 12 uM U17 C17 H33 N3 O6 CCCC[C@H](....
25 2EVM ic50 = 0.693 uM FC2 C11 H6 Cl2 O3 c1cc(c(cc1....
26 1C22 - MF3 C5 H8 F3 N O2 S C(CSC(F)(F....
27 1C23 - MPH C4 H12 N O3 P S CSCC[C@H](....
28 2Q96 ic50 = 1.2 uM A18 C12 H9 Cl O3 c1ccc(c(c1....
29 2BB7 ic50 = 2.14 uM QMS C10 H10 N2 O2 S CS(=O)(=O)....
30 2GG2 ic50 = 0.25 uM U12 C10 H7 F3 N6 c1cc(cc(c1....
31 2GGC - MET C5 H11 N O2 S CSCC[C@@H]....
32 2GU4 - NLP C5 H14 N O3 P CCCC[C@H](....
33 2Q93 ic50 = 0.56 uM B21 C12 H10 O4 COc1ccccc1....
34 2GG5 ic50 = 0.25 uM U19 C10 H7 F3 N6 [H]/N=C1/C....
35 3MAT - AHH ALA LEU VAL 0A9 n/a n/a
36 2P9A ic50 = 6.56 uM YE6 C11 H9 Cl N2 O2 c1ccc(c(c1....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2GG0 ic50 = 1.7 uM U11 C16 H20 F3 N3 O5 C[C@@H](C(....
2 1YVM Ki = 0.4 uM TMG C10 H7 N3 S c1ccc2c(c1....
3 2GU6 - NLP C5 H14 N O3 P CCCC[C@H](....
4 2Q95 ic50 = 1.6 uM A05 C11 H6 Cl N O5 c1cc(c(cc1....
5 2GG8 ic50 = 25 uM U15 C20 H31 N3 O5 Cc1ccc(cc1....
6 2GTX - NLP C5 H14 N O3 P CCCC[C@H](....
7 2EVC ic50 = 0.29 uM FC3 C12 H7 F3 O3 c1ccc(c(c1....
8 4A6W ic50 = 1.9 uM 5C1 C10 H7 Cl N2 O3 c1ccc(c(c1....
9 2GG3 ic50 = 0.58 uM U13 C9 H7 F N6 [H]/N=C/1C....
10 3D27 ic50 = 55.7 uM W29 C12 H12 O2 S CCc1ccsc1c....
11 2GG7 ic50 = 1.75 uM U14 C10 H8 N6 O2 [H]/N=C1/C....
12 2GU5 - NLP C5 H14 N O3 P CCCC[C@H](....
13 1XNZ ic50 = 0.24 uM FCD C11 H7 Cl O3 c1ccc(c(c1....
14 4A6V ic50 = 1.9 uM IKY C11 H7 F3 N2 O3 c1ccc(c(c1....
15 1C21 - MET C5 H11 N O2 S CSCC[C@@H]....
16 2Q92 ic50 = 1.1 uM B23 C11 H7 N O5 c1ccc(c(c1....
17 1C27 - NLP C5 H14 N O3 P CCCC[C@H](....
18 1C24 - MPJ C4 H12 N O2 P S CSCC[C@H](....
19 2EVO ic50 = 0.067 uM CT0 C10 H13 N3 O2 S c1csc(n1)N....
20 2P99 ic50 = 1.16 uM YE6 C11 H9 Cl N2 O2 c1ccc(c(c1....
21 2GG9 ic50 = 3.5 uM U16 C22 H35 N3 O5 CC(C)C[C@H....
22 2Q94 ic50 = 0.37 uM A04 C12 H7 F3 O4 c1ccc(c(c1....
23 2P98 ic50 = 0.64 uM YE7 C12 H10 N4 O c1ccc2c(c1....
24 2GGB ic50 = 12 uM U17 C17 H33 N3 O6 CCCC[C@H](....
25 2EVM ic50 = 0.693 uM FC2 C11 H6 Cl2 O3 c1cc(c(cc1....
26 1C22 - MF3 C5 H8 F3 N O2 S C(CSC(F)(F....
27 1C23 - MPH C4 H12 N O3 P S CSCC[C@H](....
28 2Q96 ic50 = 1.2 uM A18 C12 H9 Cl O3 c1ccc(c(c1....
29 2BB7 ic50 = 2.14 uM QMS C10 H10 N2 O2 S CS(=O)(=O)....
30 2GG2 ic50 = 0.25 uM U12 C10 H7 F3 N6 c1cc(cc(c1....
31 2GGC - MET C5 H11 N O2 S CSCC[C@@H]....
32 2GU4 - NLP C5 H14 N O3 P CCCC[C@H](....
33 2Q93 ic50 = 0.56 uM B21 C12 H10 O4 COc1ccccc1....
34 2GG5 ic50 = 0.25 uM U19 C10 H7 F3 N6 [H]/N=C1/C....
35 3MAT - AHH ALA LEU VAL 0A9 n/a n/a
36 2P9A ic50 = 6.56 uM YE6 C11 H9 Cl N2 O2 c1ccc(c(c1....
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: A18; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 A18 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: A18; Similar ligands found: 226
No: Ligand Similarity coefficient
1 WCU 0.9508
2 536 0.9420
3 0OO 0.9370
4 LVP 0.9365
5 HLP 0.9354
6 14N 0.9338
7 7ZO 0.9303
8 5F4 0.9285
9 H5E 0.9276
10 531 0.9262
11 LL2 0.9240
12 ZMG 0.9225
13 MJ5 0.9206
14 2GA 0.9194
15 LR8 0.9190
16 7XX 0.9179
17 TCL 0.9174
18 VJJ 0.9162
19 9JT 0.9149
20 EXG 0.9149
21 NFZ 0.9144
22 CBE 0.9144
23 OJD 0.9135
24 LR2 0.9131
25 BZM 0.9124
26 8OB 0.9123
27 F63 0.9121
28 JF5 0.9104
29 RK4 0.9104
30 SOJ 0.9101
31 848 0.9095
32 PQS 0.9094
33 CH8 0.9089
34 C0H 0.9088
35 FPL 0.9086
36 C4F 0.9080
37 N2Y 0.9072
38 HX8 0.9070
39 LJ4 0.9066
40 PTB 0.9063
41 7VY 0.9058
42 2J5 0.9053
43 11X 0.9050
44 IAG 0.9044
45 47V 0.9042
46 2L2 0.9041
47 3IP 0.9041
48 DCN 0.9025
49 YE6 0.9019
50 0X2 0.9017
51 2L1 0.9012
52 4FP 0.9006
53 ADN 0.9002
54 GNW 0.9001
55 G14 0.8996
56 16Z 0.8995
57 A6H 0.8991
58 KPV 0.8990
59 GJG 0.8990
60 0OM 0.8967
61 RBV 0.8966
62 DTR 0.8966
63 KLS 0.8961
64 OSP 0.8960
65 S7V 0.8956
66 72E 0.8954
67 54F 0.8952
68 6P3 0.8951
69 7WD 0.8946
70 KYN 0.8944
71 9JH 0.8943
72 FCD 0.8942
73 A5K 0.8934
74 ERZ 0.8934
75 9FN 0.8931
76 9VQ 0.8925
77 TCC 0.8920
78 TIZ 0.8917
79 27M 0.8917
80 FB4 0.8917
81 DBE 0.8914
82 0ON 0.8914
83 26C 0.8914
84 ITW 0.8902
85 5S9 0.8901
86 VIB 0.8900
87 I2E 0.8894
88 QME 0.8894
89 BDJ 0.8892
90 A4N 0.8886
91 KW7 0.8885
92 XYP XYP 0.8884
93 PZX 0.8883
94 72D 0.8881
95 TPM 0.8877
96 A8K 0.8876
97 PFT 0.8875
98 68B 0.8872
99 EAT 0.8858
100 S46 0.8857
101 JMQ 0.8855
102 5PV 0.8853
103 A7K 0.8853
104 4EU 0.8849
105 4AF 0.8844
106 H4T 0.8839
107 50Q 0.8839
108 4CF 0.8838
109 P2L 0.8837
110 7EH 0.8837
111 A7Q 0.8836
112 5C1 0.8836
113 LVY 0.8833
114 7W7 0.8832
115 6T5 0.8832
116 5TO 0.8831
117 GJB 0.8828
118 XYP XYS 0.8827
119 S0F 0.8826
120 HO6 0.8820
121 XIF XYP 0.8819
122 FY8 0.8817
123 J84 0.8815
124 0OL 0.8815
125 CJZ 0.8814
126 F0C 0.8813
127 JE7 0.8812
128 AX4 0.8806
129 613 0.8805
130 5E4 0.8801
131 6C9 0.8800
132 5TT 0.8798
133 54E 0.8797
134 TOH 0.8792
135 0OK 0.8790
136 EQW 0.8789
137 AX8 0.8789
138 5AD 0.8788
139 4AU 0.8787
140 H35 0.8787
141 ID8 0.8784
142 XYP XIF 0.8783
143 EF2 0.8783
144 1KN 0.8777
145 PQM 0.8771
146 2P3 0.8771
147 0QX 0.8768
148 IMH 0.8768
149 5O6 0.8767
150 KLE 0.8767
151 TYR 0.8767
152 3QO 0.8766
153 MDR 0.8764
154 A4T 0.8762
155 9FH 0.8759
156 D8Y 0.8753
157 1HR 0.8752
158 XYS XYS 0.8751
159 1OT 0.8751
160 FC2 0.8750
161 JOB 0.8749
162 SCE 0.8747
163 JFZ 0.8745
164 TJM 0.8739
165 NK5 0.8735
166 4MP 0.8733
167 API 0.8732
168 XYP XDN 0.8731
169 FCW 0.8726
170 NRG 0.8724
171 3CX 0.8722
172 ZEA 0.8721
173 CT0 0.8715
174 F4U 0.8714
175 GF7 0.8710
176 6WR 0.8709
177 5WK 0.8704
178 QC1 0.8701
179 AEY 0.8700
180 J1K 0.8699
181 EMU 0.8698
182 RNK 0.8698
183 SB7 0.8697
184 IGP 0.8695
185 92O 0.8693
186 XDL XYP 0.8693
187 JPQ 0.8690
188 5NR 0.8689
189 XIL 0.8689
190 LOT 0.8688
191 A4Q 0.8687
192 HA6 0.8680
193 7N8 0.8678
194 TZM 0.8678
195 V15 0.8676
196 PHQ ALA 0.8672
197 N0H 0.8670
198 A9K 0.8668
199 SNR 0.8662
200 RKN 0.8659
201 KUP 0.8647
202 CW6 0.8646
203 MJW 0.8645
204 9AG 0.8639
205 SX3 0.8637
206 D1G 0.8629
207 1EB 0.8627
208 BSU 0.8620
209 D2G 0.8617
210 AX5 0.8609
211 XDN XYP 0.8608
212 6EL 0.8608
213 LLG 0.8608
214 JD7 0.8605
215 TYP 0.8588
216 GHQ 0.8587
217 J9Y 0.8580
218 7R4 0.8567
219 0NX 0.8566
220 DZ1 0.8554
221 C82 0.8553
222 3IB 0.8551
223 6J5 0.8545
224 B21 0.8544
225 42R 0.8525
226 6J3 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YVM; Ligand: TMG; 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: 1yvm.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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