Receptor
PDB id Resolution Class Description Source Keywords
4U70 1.6 Å EC: 3.4.11.18 HSMETAP (F309M) IN COMPLEX WITH (1-AMINO-2-CYCLOHEXYLETHYL)P ACID HOMO SAPIENS HYDROLASE
Ref.: IDENTIFICATION OF THE MOLECULAR BASIS OF INHIBITOR SELECTIVITY BETWEEN THE HUMAN AND STREPTOCOCCAL TYP METHIONINE AMINOPEPTIDASES J.MED.CHEM. V. 58 2350 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:400;
A:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
K A:402;
Part of Protein;
none;
submit data
39.098 K [K+]
Q04 A:403;
Valid;
none;
Ki = 9.5 uM
207.207 C8 H18 N O3 P C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IKR 1.78 Å EC: 3.4.11.18 CRYSTAL STRUCTURE OF TYPE 1 HUMAN METHIONINE AMINOPEPTIDASE WITH 2-(4-(5-CHLORO-6-METHYL-2-(PYRIDIN-2-YL)PYRIMIDIN-4-YLP IPERAZIN-1-YL)ETHANOL HOMO SAPIENS PITA-BREAD FOLD AMINOPEPTIDASE RIBOSOME HYDROLASE
Ref.: IDENTIFICATION, BIOCHEMICAL AND STRUCTURAL EVALUATI SPECIES-SPECIFIC INHIBITORS AGAINST TYPE I METHIONI AMINOPEPTIDASES J.MED.CHEM. V. 56 5295 2013
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 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 4IU6 - FZ1 C24 H23 N5 O COc1ccc(cc....
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: Q04; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 Q04 1 1
2 Q06 0.452381 0.942857
3 37E 0.422222 0.790698
4 Q03 0.410256 0.885714
Similar Ligands (3D)
Ligand no: 1; Ligand: Q04; Similar ligands found: 253
No: Ligand Similarity coefficient
1 PPY 0.9494
2 1PS 0.9393
3 HFA 0.9341
4 PHE 0.9317
5 F98 0.9273
6 AOT 0.9254
7 TIH 0.9250
8 MES 0.9250
9 MF3 0.9232
10 TYR 0.9214
11 EVF 0.9209
12 4LW 0.9206
13 HIS 0.9188
14 1L5 0.9187
15 NFA 0.9136
16 DTY 0.9129
17 JZA 0.9128
18 PFF 0.9126
19 JFM 0.9113
20 TCA 0.9107
21 4BF 0.9094
22 4TB 0.9091
23 BNL 0.9090
24 TZP 0.9090
25 ENO 0.9084
26 4LV 0.9075
27 LVD 0.9074
28 E4P 0.9072
29 BRH 0.9071
30 DAH 0.9067
31 PBN 0.9048
32 IS2 0.9046
33 HC4 0.9043
34 DPN 0.9038
35 XIZ 0.9035
36 7UZ 0.9034
37 PBA 0.9032
38 1X4 0.9030
39 5DL 0.9027
40 RP3 0.9026
41 PHI 0.9025
42 HIC 0.9021
43 2FX 0.9020
44 LX1 0.9013
45 0A9 0.9012
46 KYN 0.9010
47 56D 0.9009
48 FOM 0.9009
49 KPA 0.9001
50 2UB 0.9000
51 PUE 0.8995
52 B3U 0.8991
53 CXP 0.8988
54 X48 0.8979
55 PO6 0.8975
56 A5E 0.8973
57 EYV 0.8972
58 HCI 0.8967
59 BPY 0.8965
60 P80 0.8959
61 61M 0.8957
62 HSX 0.8949
63 5LD 0.8941
64 XCG 0.8938
65 MMS 0.8937
66 AHN 0.8929
67 RP5 0.8929
68 DHC 0.8929
69 3CR 0.8928
70 4XF 0.8928
71 TYE 0.8926
72 3QO 0.8924
73 YOF 0.8923
74 HSO 0.8919
75 S2P 0.8918
76 M6H 0.8913
77 R2P 0.8912
78 SB7 0.8910
79 G14 0.8909
80 P81 0.8905
81 BVA 0.8900
82 LZ5 0.8899
83 ATX 0.8895
84 3PG 0.8887
85 HX4 0.8886
86 SHI 0.8885
87 Z70 0.8885
88 OOG 0.8884
89 DER 0.8882
90 TYC 0.8879
91 HG3 0.8879
92 GLR 0.8878
93 S7A 0.8873
94 HHI 0.8872
95 DHI 0.8870
96 3LR 0.8869
97 K80 0.8868
98 DXP 0.8866
99 AKG 0.8865
100 B40 0.8860
101 4PN 0.8860
102 K7M 0.8859
103 DXG 0.8857
104 BSA 0.8853
105 5RP 0.8849
106 HL4 0.8844
107 TOH 0.8841
108 KDG 0.8840
109 M5E 0.8830
110 6ZX 0.8828
111 6C5 0.8825
112 MP5 0.8820
113 DEZ 0.8819
114 TU0 0.8818
115 XDK 0.8817
116 API 0.8815
117 DHM 0.8813
118 Y4L 0.8812
119 OJD 0.8808
120 NCT 0.8807
121 ZZA 0.8807
122 ARG 0.8807
123 ILO 0.8804
124 HNK 0.8798
125 3VQ 0.8797
126 4NP 0.8797
127 GLN 0.8795
128 0NX 0.8795
129 XRS 0.8793
130 4TP 0.8793
131 ISA 0.8787
132 HX8 0.8787
133 GWM 0.8787
134 BNF 0.8784
135 HNL 0.8780
136 ALE 0.8778
137 OGA 0.8777
138 O45 0.8775
139 92G 0.8775
140 LYS 0.8774
141 JGB 0.8773
142 N9J 0.8770
143 36E 0.8768
144 KPV 0.8765
145 HXY 0.8764
146 HJH 0.8761
147 PQT 0.8760
148 J9N 0.8759
149 1BN 0.8759
150 1HS 0.8758
151 SEP 0.8757
152 R20 0.8757
153 C53 0.8755
154 MPV 0.8753
155 1A7 0.8753
156 SOJ 0.8751
157 9W5 0.8750
158 F4E 0.8750
159 BP7 0.8742
160 7VP 0.8741
161 363 0.8740
162 RQD 0.8735
163 2JJ 0.8732
164 P7Y 0.8731
165 E3X 0.8724
166 R9J 0.8724
167 5OY 0.8724
168 C0H 0.8724
169 A5P 0.8722
170 7O4 0.8722
171 HNH 0.8720
172 DIR 0.8719
173 PH3 0.8719
174 EGV 0.8717
175 RES 0.8717
176 JOV 0.8714
177 50C 0.8714
178 6J5 0.8714
179 11C 0.8713
180 GT4 0.8713
181 GVG 0.8712
182 XRX 0.8706
183 3YP 0.8706
184 UN1 0.8703
185 GGB 0.8701
186 FK8 0.8699
187 DZA 0.8699
188 QMP 0.8699
189 STT 0.8696
190 SYE 0.8694
191 ODK 0.8694
192 IYR 0.8690
193 JRB 0.8690
194 3VW 0.8689
195 CH9 0.8689
196 4CF 0.8688
197 54F 0.8688
198 2B4 0.8688
199 YZM 0.8684
200 ZZU 0.8683
201 492 0.8683
202 5PV 0.8676
203 D2G 0.8674
204 D3G 0.8673
205 SYM 0.8672
206 LFC 0.8671
207 1Z6 0.8661
208 CPZ 0.8661
209 IVL 0.8660
210 SV4 0.8659
211 9GB 0.8659
212 LNR 0.8657
213 2LT 0.8657
214 LGT 0.8653
215 4FP 0.8651
216 26P 0.8649
217 EQW 0.8648
218 J0Z 0.8645
219 TB8 0.8641
220 2D8 0.8640
221 S2G 0.8639
222 GNW 0.8636
223 RLG 0.8632
224 TZM 0.8631
225 RA7 0.8628
226 HWD 0.8623
227 LL2 0.8622
228 C82 0.8622
229 42R 0.8622
230 CHH 0.8620
231 D8Q 0.8619
232 MXD 0.8618
233 TT4 0.8618
234 ABF 0.8617
235 8U3 0.8614
236 OTR 0.8610
237 GAE 0.8609
238 36M 0.8604
239 CK2 0.8597
240 AVI 0.8595
241 GZ2 0.8595
242 KPC 0.8594
243 AMQ 0.8591
244 N2Y 0.8590
245 NLP 0.8587
246 6L6 0.8587
247 6C4 0.8582
248 LUQ 0.8582
249 7R4 0.8582
250 F06 0.8567
251 T2D 0.8540
252 2NP 0.8534
253 NNH 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IKR; Ligand: PVP; 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: 4ikr.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback