Receptor
PDB id Resolution Class Description Source Keywords
1C22 1.75 Å EC: 3.4.11.18 E. COLI METHIONINE AMINOPEPTIDASE: TRIFLUOROMETHIONINE COMPLEX ESCHERICHIA COLI PRODUCT COMPLEX HYDROLASE
Ref.: INSIGHTS INTO THE MECHANISM OF ESCHERICHIA COLI METHIONINE AMINOPEPTIDASE FROM THE STRUCTURAL ANALYSIS OF REACTION PRODUCTS AND PHOSPHORUS-BASED TRANSITION-STATE ANALOGUES. BIOCHEMISTRY V. 38 14810 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:401;
A:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
MF3 A:300;
Valid;
none;
submit data
203.183 C5 H8 F3 N O2 S C(CSC...
NA A:501;
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: MF3; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 MF3 1 1
2 MET 0.5 0.647059
3 2FM 0.5 0.964286
4 MED 0.5 0.647059
5 DGL 0.416667 0.625
6 GGL 0.416667 0.625
7 GLU 0.416667 0.625
8 DAB 0.411765 0.636364
9 HSE 0.411765 0.617647
10 ABA 0.40625 0.6
11 DBB 0.40625 0.6
12 API 0.4 0.606061
13 HCS 0.4 0.733333
14 NVA 0.4 0.645161
Similar Ligands (3D)
Ligand no: 1; Ligand: MF3; Similar ligands found: 246
No: Ligand Similarity coefficient
1 UN1 0.9645
2 F98 0.9603
3 2JJ 0.9513
4 5OY 0.9510
5 OOG 0.9468
6 KPC 0.9405
7 1PS 0.9395
8 DXP 0.9375
9 LUQ 0.9337
10 4TP 0.9330
11 QFJ 0.9326
12 FOM 0.9304
13 ARG 0.9298
14 TZP 0.9294
15 9GB 0.9246
16 1HS 0.9237
17 Q04 0.9232
18 MES 0.9224
19 PC 0.9210
20 PPY 0.9201
21 SHI 0.9200
22 4TB 0.9195
23 0L1 0.9195
24 6HN 0.9189
25 3PG 0.9185
26 LYS 0.9182
27 DER 0.9170
28 P81 0.9170
29 HFA 0.9159
30 TIH 0.9155
31 CIR 0.9153
32 9YT 0.9148
33 NPI 0.9138
34 LX1 0.9135
35 GGB 0.9134
36 MLZ 0.9128
37 XRX 0.9128
38 DHH 0.9127
39 HCI 0.9115
40 DEZ 0.9104
41 5SP 0.9103
42 TX4 0.9103
43 PHE 0.9101
44 ILO 0.9099
45 11C 0.9091
46 A5P 0.9088
47 TEG 0.9084
48 NNH 0.9083
49 DHC 0.9078
50 DX5 0.9076
51 KPA 0.9075
52 IVL 0.9068
53 DAR 0.9060
54 4ZD 0.9059
55 GLR 0.9052
56 BCH 0.9048
57 DHM 0.9040
58 E4P 0.9037
59 DXG 0.9037
60 1X4 0.9034
61 KDG 0.9034
62 M3L 0.9029
63 3S5 0.9028
64 TYR 0.9027
65 IAR 0.9021
66 CCD 0.9020
67 MLY 0.9019
68 CXP 0.9017
69 DZA 0.9014
70 S8V 0.9011
71 XOG 0.9010
72 PML 0.9009
73 NSB 0.9006
74 AT3 0.9005
75 ENO 0.8997
76 58X 0.8993
77 NFA 0.8990
78 TCA 0.8983
79 MSL 0.8983
80 KNA 0.8976
81 2NP 0.8972
82 HC4 0.8970
83 7OD 0.8966
84 PBA 0.8966
85 AHC 0.8964
86 DLY 0.8964
87 AHN 0.8958
88 ENW 0.8956
89 GVA 0.8956
90 5RP 0.8955
91 EGV 0.8948
92 HSX 0.8948
93 PPT 0.8947
94 5LD 0.8947
95 GRQ 0.8946
96 C82 0.8939
97 6CL 0.8936
98 Z70 0.8924
99 3YP 0.8924
100 GPJ 0.8923
101 LYN 0.8921
102 BL0 0.8920
103 HPV 0.8920
104 E8U 0.8919
105 PBN 0.8915
106 FK8 0.8915
107 XIZ 0.8914
108 7BC 0.8913
109 PRO GLY 0.8912
110 B3U 0.8910
111 AHL 0.8908
112 8SZ 0.8905
113 HGA 0.8903
114 5DL 0.8902
115 Q06 0.8901
116 650 0.8900
117 SB7 0.8900
118 ONH 0.8900
119 DIR 0.8898
120 1L5 0.8891
121 HPP 0.8890
122 DTY 0.8888
123 ENV 0.8888
124 EN1 0.8887
125 IP8 0.8885
126 EXY 0.8884
127 D5X 0.8879
128 PO6 0.8878
129 26P 0.8874
130 64Z 0.8872
131 CHH 0.8872
132 XRS 0.8870
133 PFF 0.8870
134 OCA 0.8870
135 DLT 0.8869
136 O45 0.8869
137 SLZ 0.8853
138 ABH 0.8844
139 N9J 0.8841
140 4LW 0.8833
141 S0W 0.8833
142 JX7 0.8828
143 R5P 0.8826
144 2FX 0.8822
145 DAH 0.8816
146 RP5 0.8816
147 ZZU 0.8815
148 MHN 0.8803
149 RTK 0.8802
150 ABF 0.8802
151 GPF 0.8800
152 KQY 0.8799
153 GLY GLY GLY 0.8795
154 GUA 0.8787
155 HXY 0.8784
156 HAR 0.8778
157 HPN 0.8775
158 4LR 0.8774
159 RES 0.8770
160 HRG 0.8766
161 6C5 0.8762
162 4LV 0.8760
163 PJL 0.8759
164 XI7 0.8758
165 PMV 0.8756
166 NM3 0.8754
167 LPB 0.8751
168 MHO 0.8751
169 ATX 0.8748
170 SOJ 0.8742
171 EOU 0.8740
172 2HC 0.8740
173 N6C 0.8739
174 RP3 0.8738
175 PCS 0.8734
176 SG3 0.8732
177 EYV 0.8732
178 0A9 0.8732
179 MEQ 0.8731
180 HMS 0.8731
181 SHV 0.8731
182 AG2 0.8730
183 4BF 0.8729
184 FXY 0.8727
185 HIC 0.8726
186 TYC 0.8720
187 HF2 0.8718
188 6C9 0.8714
189 F06 0.8714
190 GB5 0.8713
191 LPA 0.8712
192 HL4 0.8711
193 RKV 0.8710
194 5TO 0.8710
195 1AE 0.8709
196 WT2 0.8709
197 YOF 0.8707
198 9J6 0.8701
199 F90 0.8700
200 MP5 0.8700
201 4FE 0.8694
202 TB8 0.8693
203 ACA 0.8689
204 R52 0.8686
205 FB6 0.8680
206 4JK 0.8678
207 TOH 0.8677
208 NMH 0.8674
209 KYN 0.8670
210 5WN 0.8667
211 LGT 0.8667
212 SME 0.8664
213 GAE 0.8658
214 7C3 0.8655
215 CUW 0.8653
216 6ZX 0.8652
217 3H2 0.8651
218 NMM 0.8649
219 37E 0.8648
220 P7Y 0.8648
221 4FP 0.8648
222 11X 0.8637
223 0A1 0.8628
224 A51 0.8627
225 RGP 0.8623
226 R10 0.8622
227 P4F 0.8606
228 P93 0.8600
229 EQW 0.8596
230 7O4 0.8595
231 5OO 0.8594
232 MMS 0.8594
233 QH3 0.8594
234 URP 0.8593
235 657 0.8587
236 SSC 0.8573
237 STX 0.8572
238 HBU 0.8567
239 KPV 0.8557
240 5XA 0.8556
241 6FG 0.8554
242 EUH 0.8548
243 9J3 0.8537
244 0NX 0.8534
245 ALY 0.8512
246 M45 0.8512
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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