Receptor
PDB id Resolution Class Description Source Keywords
4A6V 1.46 Å EC: 3.4.11.18 X-RAY STRUCTURES OF OXAZOLE HYDROXAMATE ECMETAP-MN COMPLEXES ESCHERICHIA COLI HYDROLASE
Ref.: HYDROXAMIC ACIDS AS POTENT INHIBITORS OF FE(II) AND E. COLI METHIONINE AMINOPEPTIDASE: BIOLOGICAL ACTIV X-RAY STRUCTURES OF OXAZOLE HYDROXAMATE-ECMETAP-MN COMPLEXES. CHEMMEDCHEM V. 7 1020 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO3 A:1267;
 Invalid;
 none;
 submit data
60.009 C O3 C(=O)...
IKY A:1268;
B:1264;
 Valid;
Valid;
 none;
none;
 ic50 = 1.9 uM
272.18 C11 H7 F3 N2 O3 c1ccc...
MN A:1266;
A:1269;
B:1265;
B:1266;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
54.938 Mn [Mn+2...
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: IKY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 IKY 1 1
2 P7V 0.421875 0.843137
Similar Ligands (3D)
Ligand no: 1; Ligand: IKY; Similar ligands found: 213
No: Ligand Similarity coefficient
1 FC3 0.9685
2 B23 0.9448
3 A04 0.9353
4 5C1 0.9254
5 RGK 0.9239
6 1V1 0.9230
7 A73 0.9208
8 YE7 0.9207
9 DFL 0.9203
10 20D 0.9186
11 5XL 0.9169
12 YE6 0.9163
13 ELH 0.9163
14 F40 0.9156
15 WLH 0.9142
16 B21 0.9141
17 AGI 0.9137
18 25F 0.9093
19 W8L 0.9075
20 CDJ 0.9067
21 H2W 0.9067
22 M3W 0.9062
23 SZ5 0.9061
24 A7K 0.9061
25 27F 0.9060
26 8UY 0.9043
27 IDZ 0.9038
28 B2E 0.9031
29 9CE 0.9031
30 3F4 0.9027
31 1UZ 0.9027
32 H4B 0.9024
33 U19 0.9020
34 A8Q 0.9013
35 A63 0.9012
36 5E1 0.9011
37 Q2R 0.9006
38 1BD 0.9004
39 OSB 0.9000
40 VT3 0.8998
41 5WM 0.8992
42 KW7 0.8989
43 FNT 0.8979
44 6TJ 0.8977
45 UN9 0.8974
46 FCD 0.8967
47 5NN 0.8961
48 DXK 0.8960
49 ONZ 0.8956
50 HA6 0.8955
51 91F 0.8944
52 Q5M 0.8940
53 AJD 0.8936
54 6BK 0.8934
55 ACE TRP 0.8931
56 3WK 0.8928
57 1V3 0.8925
58 MHB 0.8914
59 NAR 0.8914
60 E9L 0.8913
61 MBP 0.8912
62 57D 0.8911
63 1V4 0.8903
64 CMG 0.8892
65 CHQ 0.8892
66 IMK 0.8891
67 BIE 0.8890
68 IDD 0.8889
69 NU3 0.8887
70 FSU 0.8886
71 ZEA 0.8884
72 M01 0.8878
73 08C 0.8878
74 QUB 0.8872
75 P9I 0.8871
76 6GP 0.8868
77 EAJ 0.8864
78 ZIP 0.8863
79 RUG 0.8863
80 LU2 0.8860
81 R4E 0.8859
82 P4L 0.8858
83 AYS 0.8852
84 FNA 0.8851
85 3D8 0.8849
86 0FR 0.8844
87 5CE 0.8842
88 H35 0.8838
89 0KC 0.8836
90 LLG 0.8834
91 3GX 0.8834
92 UN4 0.8833
93 338 0.8833
94 WL3 0.8831
95 3B4 0.8831
96 JF8 0.8827
97 5E2 0.8827
98 6PB 0.8821
99 9JT 0.8820
100 IK1 0.8818
101 ID8 0.8818
102 KMP 0.8817
103 AKD 0.8807
104 3WJ 0.8805
105 AUY 0.8805
106 QC1 0.8804
107 U2Z 0.8800
108 TLF 0.8798
109 6J3 0.8793
110 3WO 0.8792
111 3WN 0.8792
112 FC2 0.8792
113 GAL PHB 0.8791
114 TJM 0.8790
115 7L4 0.8790
116 3N0 0.8782
117 JNW 0.8779
118 C09 0.8778
119 ZRL 0.8777
120 38B 0.8776
121 C9E 0.8776
122 78P 0.8776
123 1UT 0.8772
124 DBQ 0.8761
125 EMU 0.8761
126 4K2 0.8754
127 JFS 0.8754
128 H2B 0.8752
129 BRY 0.8747
130 GAT 0.8746
131 GVI 0.8743
132 5WW 0.8741
133 GI2 0.8741
134 KCH 0.8737
135 12R 0.8736
136 A4G 0.8733
137 HFT 0.8732
138 39Z 0.8732
139 J84 0.8728
140 3Y7 0.8725
141 CBE 0.8724
142 CJZ 0.8720
143 CWE 0.8718
144 1SF 0.8716
145 WA2 0.8715
146 GZV 0.8713
147 BHS 0.8712
148 NW1 0.8711
149 4A1 0.8711
150 K65 0.8709
151 4F8 0.8707
152 M77 0.8707
153 P83 0.8706
154 26C 0.8702
155 A4V 0.8702
156 Q11 0.8700
157 O82 0.8700
158 BDI 0.8698
159 49N 0.8697
160 8HH 0.8696
161 D9Z 0.8694
162 L3L 0.8690
163 LI7 0.8689
164 5DN 0.8686
165 BBY 0.8686
166 W29 0.8681
167 LI4 0.8678
168 3G1 0.8672
169 ZEZ 0.8665
170 TCW 0.8661
171 AZC 0.8652
172 4GU 0.8651
173 6QT 0.8650
174 ALH 0.8640
175 FHI 0.8640
176 5P3 0.8640
177 5ER 0.8633
178 7VF 0.8626
179 43U 0.8624
180 1V8 0.8622
181 HMD 0.8622
182 HH6 0.8620
183 EDZ 0.8609
184 56N 0.8606
185 URI 0.8604
186 6DE 0.8600
187 AVX 0.8599
188 5WS 0.8593
189 H32 0.8592
190 G30 0.8592
191 1Q4 0.8588
192 QNM 0.8588
193 21E 0.8587
194 EAT 0.8587
195 CX4 0.8585
196 OJ7 0.8581
197 QQX 0.8580
198 7PS 0.8578
199 D80 0.8574
200 53X 0.8567
201 MUX 0.8565
202 Q9T 0.8563
203 XG1 0.8560
204 FSE 0.8559
205 DDC 0.8551
206 5AV 0.8551
207 C4E 0.8547
208 MEX 0.8542
209 WST 0.8530
210 TOP 0.8529
211 JO8 0.8520
212 AUV 0.8517
213 E44 0.8515
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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