Receptor
PDB id Resolution Class Description Source Keywords
4U6Z 1.8 Å EC: 3.4.11.18 HSMETAP(F309M) IN COMPLEX WITH 1-AMINO-2-PROPYLPENTYL)PHOSPH 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
Q07 A:404;
Valid;
none;
Ki = 3.9 uM
181.17 C6 H16 N O3 P CCC[C...
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: Q07; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 Q07 1 1
2 Q08 0.53125 0.861111
3 NLP 0.4 0.885714
Similar Ligands (3D)
Ligand no: 1; Ligand: Q07; Similar ligands found: 236
No: Ligand Similarity coefficient
1 MPH 0.9378
2 SKJ 0.9373
3 G3P 0.9299
4 TSU 0.9287
5 SOL 0.9262
6 1SA 0.9231
7 P22 0.9211
8 F1A 0.9151
9 SAN 0.9147
10 G3H 0.9133
11 IXW 0.9124
12 M4S 0.9120
13 152 0.9100
14 P23 0.9092
15 HBU 0.9090
16 13P 0.9088
17 PSJ 0.9087
18 0CG 0.9082
19 MET 0.9071
20 GLO 0.9055
21 PNZ 0.9048
22 SOR 0.9046
23 ILE 0.9034
24 FSG 0.9031
25 ORN 0.9030
26 4J8 0.9009
27 RHU 0.9009
28 AOS 0.9008
29 1SH 0.9001
30 ANN 0.8999
31 GLU 0.8992
32 XYL 0.8988
33 9J3 0.8987
34 MD0 0.8985
35 FUD 0.8981
36 3PG 0.8976
37 FCR 0.8974
38 8K2 0.8972
39 NF3 0.8965
40 PPR 0.8963
41 FOC 0.8962
42 MAH 0.8962
43 NLE 0.8961
44 AL0 0.8957
45 CUW 0.8952
46 RUJ 0.8937
47 3BU 0.8935
48 FBS 0.8934
49 GVM 0.8932
50 AMS 0.8932
51 LPK 0.8929
52 PLU 0.8928
53 XUL 0.8928
54 XLS 0.8926
55 TAR 0.8921
56 OSE 0.8921
57 LYS 0.8920
58 SKG 0.8917
59 TAG 0.8910
60 DE5 0.8907
61 4JC 0.8905
62 RB5 0.8903
63 5XC 0.8901
64 FQI 0.8899
65 RNO 0.8894
66 GCO 0.8893
67 ONH 0.8891
68 MTL 0.8891
69 Q02 0.8885
70 Z82 0.8884
71 EHM 0.8883
72 AAS 0.8883
73 PGH 0.8882
74 HYA 0.8878
75 AMH 0.8877
76 LDP 0.8876
77 AKG 0.8874
78 PEP 0.8870
79 KBZ 0.8864
80 K6V 0.8862
81 RAT 0.8857
82 GZ3 0.8854
83 GP9 0.8853
84 BPN 0.8851
85 Q03 0.8850
86 KMT 0.8849
87 1M2 0.8848
88 DPF 0.8846
89 Q06 0.8842
90 SHV 0.8840
91 GGL 0.8838
92 259 0.8835
93 PHB 0.8835
94 LTL 0.8833
95 MZT 0.8833
96 SRT 0.8833
97 NIZ 0.8832
98 GLN 0.8832
99 DZA 0.8829
100 MPJ 0.8828
101 2BX 0.8827
102 PAH 0.8825
103 1GP 0.8822
104 BHA 0.8821
105 HDL 0.8821
106 NPO 0.8820
107 41K 0.8819
108 YRL 0.8818
109 AG2 0.8814
110 DOB 0.8814
111 3MF 0.8813
112 LLH 0.8812
113 LYN 0.8811
114 4M0 0.8811
115 PAB 0.8811
116 5OB 0.8810
117 2AS 0.8804
118 SNO 0.8804
119 BZ3 0.8804
120 DLY 0.8802
121 MSE 0.8802
122 IPB 0.8802
123 4MA 0.8801
124 2CO 0.8799
125 7C3 0.8796
126 N6C 0.8795
127 7UC 0.8795
128 FA0 0.8792
129 PZM 0.8783
130 4NM 0.8782
131 MS9 0.8778
132 RBL 0.8772
133 5CU 0.8771
134 CYX 0.8769
135 MEV 0.8766
136 E5X 0.8764
137 GPF 0.8760
138 9SE 0.8757
139 HBA 0.8753
140 FF3 0.8752
141 KMH 0.8749
142 DII 0.8748
143 AZM 0.8746
144 XIY 0.8744
145 OGA 0.8742
146 K6H 0.8741
147 THE 0.8741
148 2BG 0.8737
149 SME 0.8734
150 6JN 0.8726
151 QDK 0.8725
152 N2I 0.8725
153 FEH 0.8722
154 HL5 0.8720
155 HBD 0.8713
156 ROR 0.8710
157 FOM 0.8709
158 AC6 0.8709
159 9ON 0.8705
160 4LR 0.8703
161 J6W 0.8703
162 AJ3 0.8701
163 ONL 0.8698
164 SEP 0.8697
165 4NZ 0.8696
166 DAL DAL 0.8696
167 GPJ 0.8691
168 DGL 0.8689
169 CS2 0.8687
170 9YT 0.8686
171 HC4 0.8686
172 BNF 0.8685
173 HSE 0.8679
174 SPV 0.8674
175 2HG 0.8672
176 A3M 0.8669
177 Z13 0.8668
178 S2G 0.8666
179 261 0.8663
180 4FA 0.8663
181 AM4 0.8661
182 3HG 0.8657
183 SR1 0.8655
184 3W8 0.8654
185 T9G 0.8654
186 AT3 0.8653
187 LFC 0.8653
188 8ZE 0.8651
189 I2M 0.8650
190 CHH 0.8650
191 SD4 0.8648
192 3PO 0.8647
193 MHO 0.8647
194 L14 0.8642
195 SSB 0.8639
196 CCD 0.8637
197 B85 0.8637
198 ALA ALA 0.8634
199 PRA 0.8633
200 268 0.8633
201 4JE 0.8633
202 8H8 0.8631
203 FLC 0.8629
204 FBF 0.8624
205 AFS 0.8624
206 IP8 0.8618
207 258 0.8605
208 FAN 0.8604
209 8GL 0.8603
210 QMP 0.8600
211 8SZ 0.8599
212 3OM 0.8596
213 E4P 0.8593
214 BSX 0.8591
215 5NU 0.8588
216 42J 0.8587
217 HIO 0.8583
218 TYL 0.8582
219 2FT 0.8581
220 6NA 0.8581
221 HPV 0.8581
222 PPK 0.8575
223 DEE 0.8574
224 KVP 0.8574
225 129 0.8573
226 W81 0.8571
227 CIT 0.8568
228 CXF 0.8565
229 8EW 0.8565
230 SW7 0.8562
231 OTR 0.8560
232 3SL 0.8556
233 HCS 0.8539
234 MED 0.8531
235 LT1 0.8530
236 TYE 0.8523
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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