Receptor
PDB id Resolution Class Description Source Keywords
4U71 1.8 Å EC: 3.4.11.18 HSMETAP(F309M) IN COMPLEX WITH 1- AMINO(CYCLOHEXYL)METHY)PHO 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
Q03 A:404;
 Valid;
 none;
 Ki = 6 uM
193.181 C7 H16 N O3 P C1CCC...
CO A:400;
A:401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
58.933 Co [Co+2...
GOL A:403;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
K A:402;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
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: Q03; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 Q03 1 1
2 Q04 0.410256 0.885714
Similar Ligands (3D)
Ligand no: 1; Ligand: Q03; Similar ligands found: 358
No: Ligand Similarity coefficient
1 Q02 0.9754
2 B85 0.9652
3 HPS 0.9625
4 SYC 0.9605
5 PMF 0.9530
6 SEP 0.9460
7 173 0.9446
8 MES 0.9420
9 8OZ 0.9418
10 SMN 0.9371
11 GWM 0.9343
12 QMP 0.9299
13 FF3 0.9285
14 PO6 0.9284
15 GRO 0.9284
16 A29 0.9281
17 CXP 0.9277
18 NFA 0.9268
19 9RH 0.9266
20 HFA 0.9261
21 TYE 0.9257
22 8U3 0.9256
23 FK8 0.9246
24 CFI 0.9244
25 PLU 0.9233
26 PHE 0.9231
27 BHO 0.9229
28 23J 0.9219
29 J0Z 0.9217
30 HHH 0.9210
31 9RW 0.9209
32 92K 0.9209
33 ISZ 0.9203
34 B40 0.9195
35 I4B 0.9193
36 M74 0.9192
37 NIZ 0.9191
38 OSE 0.9188
39 ABF 0.9187
40 SAF 0.9187
41 269 0.9183
42 M5E 0.9173
43 PAC 0.9169
44 NCT 0.9164
45 HIS 0.9163
46 4HP 0.9159
47 HCI 0.9154
48 256 0.9151
49 PBA 0.9118
50 AEG 0.9115
51 APG 0.9103
52 PPY 0.9097
53 TYL 0.9096
54 SHI 0.9088
55 S2P 0.9081
56 GBN 0.9080
57 M4T 0.9079
58 GLO 0.9077
59 TIH 0.9072
60 OGA 0.9072
61 6FZ 0.9064
62 KDG 0.9060
63 MNN 0.9058
64 1X4 0.9053
65 QY9 0.9053
66 G3H 0.9053
67 RMN 0.9050
68 GPF 0.9043
69 GPJ 0.9043
70 0OC 0.9042
71 TYR 0.9041
72 DTY 0.9041
73 DPN 0.9040
74 PRA 0.9040
75 PBN 0.9040
76 N4B 0.9038
77 KPA 0.9038
78 BNL 0.9036
79 15N 0.9034
80 J9Q 0.9033
81 AKG 0.9032
82 61M 0.9030
83 XIZ 0.9026
84 3HP 0.9025
85 JZA 0.9022
86 K7M 0.9022
87 SYM 0.9021
88 1DJ 0.9021
89 BNF 0.9020
90 PCS 0.9020
91 4PN 0.9019
92 B3U 0.9015
93 DHY 0.9014
94 DXG 0.9013
95 XDE 0.9010
96 ALE 0.9010
97 1L5 0.9009
98 268 0.9008
99 DGN 0.9007
100 0JD 0.9006
101 CLT 0.9006
102 Q9Z 0.9005
103 NYL 0.9003
104 EN1 0.9002
105 FEH 0.9001
106 HPV 0.8993
107 P58 0.8992
108 GLU 0.8986
109 OMD 0.8986
110 I1E 0.8984
111 3LR 0.8984
112 152 0.8980
113 M6H 0.8977
114 0A9 0.8977
115 3YP 0.8977
116 PJW 0.8974
117 PHU 0.8973
118 LFC 0.8972
119 4SX 0.8969
120 3QM 0.8968
121 S8V 0.8967
122 ICB 0.8967
123 FA1 0.8966
124 3S5 0.8966
125 B09 0.8962
126 AFS 0.8960
127 3PG 0.8960
128 R9M 0.8958
129 GLN 0.8956
130 MXN 0.8954
131 TT4 0.8953
132 A09 0.8948
133 HIC 0.8947
134 DAL DAL 0.8946
135 SDF 0.8945
136 HPP 0.8941
137 258 0.8940
138 DYT 0.8939
139 HL4 0.8939
140 F9P 0.8939
141 M3H 0.8936
142 Q06 0.8935
143 HF2 0.8935
144 LUQ 0.8935
145 MUC 0.8929
146 HMS 0.8928
147 XBT 0.8926
148 ISA 0.8926
149 13P 0.8924
150 9ON 0.8921
151 FBM 0.8921
152 GVG 0.8919
153 ONL 0.8918
154 1BN 0.8912
155 SHA 0.8912
156 PEA 0.8912
157 ENO 0.8908
158 3C4 0.8907
159 RNS 0.8901
160 DGL 0.8899
161 YPN 0.8898
162 5XB 0.8897
163 R2P 0.8895
164 REL 0.8893
165 SOR 0.8890
166 CH9 0.8889
167 OOG 0.8887
168 3CR 0.8885
169 FUD 0.8883
170 A3M 0.8881
171 BTM 0.8880
172 TPO 0.8879
173 2HG 0.8879
174 QUS 0.8877
175 56D 0.8876
176 K6H 0.8873
177 RLG 0.8871
178 AHN 0.8869
179 T9G 0.8866
180 S2G 0.8866
181 GJZ 0.8865
182 MPV 0.8863
183 HSO 0.8860
184 5RP 0.8854
185 2IT 0.8853
186 Q07 0.8850
187 PZI 0.8850
188 069 0.8849
189 PIM 0.8849
190 URS 0.8848
191 DHI 0.8845
192 ZBT 0.8840
193 TZL 0.8840
194 K34 0.8840
195 YOF 0.8839
196 FOM 0.8836
197 LNR 0.8835
198 HC4 0.8835
199 5DL 0.8834
200 KTA 0.8833
201 PEL 0.8832
202 HDH 0.8831
203 PPT 0.8831
204 LEU 0.8831
205 SPA 0.8830
206 DHS 0.8829
207 PEP 0.8827
208 GLR 0.8826
209 LY0 0.8823
210 PGH 0.8823
211 N9J 0.8820
212 GOJ 0.8819
213 S7A 0.8819
214 FHC 0.8817
215 GGL 0.8812
216 OTR 0.8811
217 AT3 0.8810
218 HY1 0.8810
219 MTL 0.8810
220 49F 0.8809
221 L5V 0.8806
222 J9N 0.8802
223 HNK 0.8802
224 HNL 0.8802
225 PC 0.8800
226 CS2 0.8799
227 791 0.8799
228 3HG 0.8798
229 XRS 0.8795
230 2D8 0.8794
231 CCB 0.8792
232 OHP 0.8792
233 RBJ 0.8791
234 IOS 0.8791
235 M72 0.8790
236 ZGL 0.8789
237 R20 0.8789
238 7Q1 0.8787
239 JRB 0.8786
240 KVP 0.8785
241 JF6 0.8785
242 UA5 0.8785
243 NSB 0.8784
244 MP5 0.8783
245 0QW 0.8781
246 I38 0.8781
247 CXF 0.8776
248 GUA 0.8776
249 NLP 0.8775
250 HSX 0.8774
251 7QS 0.8774
252 DIR 0.8773
253 TZM 0.8769
254 1XA 0.8763
255 IZC 0.8762
256 HL5 0.8762
257 RAT 0.8762
258 CHH 0.8760
259 DS0 0.8758
260 FBJ 0.8758
261 1A7 0.8758
262 FIX 0.8757
263 264 0.8757
264 G3P 0.8757
265 HHI 0.8752
266 RUY 0.8748
267 41K 0.8748
268 S24 0.8746
269 4TB 0.8744
270 AHC 0.8742
271 LDP 0.8741
272 1WC 0.8739
273 PIY 0.8738
274 7MK 0.8737
275 9BF 0.8737
276 AL0 0.8735
277 IP8 0.8733
278 SV4 0.8732
279 A9P 0.8730
280 7VP 0.8729
281 3BU 0.8727
282 4FA 0.8721
283 2UB 0.8721
284 L99 0.8721
285 271 0.8720
286 HA5 0.8720
287 YRL 0.8719
288 HDL 0.8718
289 PSJ 0.8713
290 JYD 0.8712
291 AEF 0.8707
292 GCO 0.8706
293 42J 0.8705
294 9SE 0.8704
295 5VL 0.8703
296 C5A 0.8697
297 AOT 0.8697
298 T2D 0.8695
299 2BX 0.8695
300 BCU 0.8692
301 KJM 0.8691
302 SOL 0.8691
303 EDR 0.8691
304 CEE 0.8690
305 SME 0.8690
306 TRP 0.8690
307 URP 0.8688
308 33S 0.8685
309 QIC 0.8684
310 XXG 0.8683
311 GZQ 0.8682
312 263 0.8676
313 SYG 0.8669
314 KDF 0.8665
315 E0O 0.8664
316 HQ9 0.8662
317 R9J 0.8650
318 PEQ 0.8650
319 KTJ 0.8649
320 XQI 0.8648
321 XYH 0.8647
322 2FT 0.8647
323 7MU 0.8647
324 787 0.8644
325 SPV 0.8643
326 DHC 0.8637
327 IC9 0.8635
328 TPA 0.8632
329 6HO 0.8628
330 7UC 0.8626
331 GP9 0.8626
332 ASC 0.8624
333 BHH 0.8624
334 2C2 0.8621
335 L13 0.8620
336 PH3 0.8618
337 CFA 0.8618
338 46P 0.8618
339 9B3 0.8618
340 1Z6 0.8612
341 5LD 0.8608
342 PAH 0.8605
343 SD4 0.8598
344 HNH 0.8590
345 BPY 0.8587
346 COI 0.8586
347 RP5 0.8584
348 GZ3 0.8575
349 MPH 0.8575
350 NM3 0.8570
351 F4E 0.8568
352 4LW 0.8568
353 MLE 0.8565
354 SDD 0.8560
355 3QO 0.8554
356 GVM 0.8546
357 27L 0.8526
358 MAH 0.8516
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
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