Receptor
PDB id Resolution Class Description Source Keywords
4QPE 2 Å EC: 3.4.11.2 CRYSTAL STRUCTURE OF AMINOPEPTIDASE N IN COMPLEX WITH N-CYCL 2-DIAMINOETHYLPHOSPHONIC ACID NEISSERIA MENINGITIDIS MC58 ALANINE AMINOPEPTIDASE AMINOPEPTIDASE N M1 FAMILY PEPTIDASCYCLOHEXYL-1 2-DIAMINOETHYLPHOSPHONIC ACID HYDROLASE
Ref.: STRUCTURE-GUIDED, SINGLE-POINT MODIFICATIONS IN THE PHOSPHINIC DIPEPTIDE STRUCTURE YIELD HIGHLY POTENT SELECTIVE INHIBITORS OF NEUTRAL AMINOPEPTIDASES. J.MED.CHEM. V. 57 8140 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
37E A:901;
Valid;
none;
submit data
222.222 C8 H19 N2 O3 P C1CCC...
SO4 A:906;
A:909;
A:905;
A:908;
A:907;
A:904;
A:903;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:902;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QHP 1.6 Å EC: 3.4.11.2 CRYSTAL STRUCTURE OF AMINOPEPTIDASE N IN COMPLEX WITH THE PH DIPEPTIDE ANALOGUE LL-(R,S)-HPHEP[CH2]PHE(4-CH2NH2) NEISSERIA MENINGITIDIS ZN-DEPENDENT APN (S)-2-[4-(AMINOMETHYL)BENZYL]-3-[(R)-1-AMPHENYLPROPYL(HYDROXY)PHOSPHORYL]PROPANOIC ACID HYDROLASE-HINHIBITOR COMPLEX
Ref.: STRUCTURE-GUIDED, SINGLE-POINT MODIFICATIONS IN THE PHOSPHINIC DIPEPTIDE STRUCTURE YIELD HIGHLY POTENT SELECTIVE INHIBITORS OF NEUTRAL AMINOPEPTIDASES. J.MED.CHEM. V. 57 8140 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4QHP Ki = 9 nM 32Q C20 H27 N2 O4 P c1ccc(cc1)....
2 4QIR Ki = 112 nM 379 C18 H23 N2 O4 P c1ccc(cc1)....
3 4QUO Ki = 12 nM 3DZ C20 H27 N2 O4 P c1ccc(cc1)....
4 4QPE - 37E C8 H19 N2 O3 P C1CCC(CC1)....
5 4QME Ki = 302 nM 37B C19 H24 N O4 P c1ccc(cc1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4QHP Ki = 9 nM 32Q C20 H27 N2 O4 P c1ccc(cc1)....
2 4QIR Ki = 112 nM 379 C18 H23 N2 O4 P c1ccc(cc1)....
3 4QUO Ki = 12 nM 3DZ C20 H27 N2 O4 P c1ccc(cc1)....
4 4QPE - 37E C8 H19 N2 O3 P C1CCC(CC1)....
5 4QME Ki = 302 nM 37B C19 H24 N O4 P c1ccc(cc1)....
50% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5MFT Ki = 34 nM 7MF C17 H19 Br N O2 c1ccc(cc1)....
2 3B3B - TRP C11 H12 N2 O2 c1ccc2c(c1....
3 3B2X - LYS C6 H15 N2 O2 C(CC[NH3+]....
4 4Q4I ic50 = 0.047 uM L2O VAL VAL ASP n/a n/a
5 5MFR Ki = 50000 nM 7MK C11 H16 N O2 c1ccc2c(c1....
6 3B34 - PHE C9 H11 N O2 c1ccc(cc1)....
7 2ZXG Ki = 0.00000079 M S23 C21 H27 N2 O5 P C[C@H](N)[....
8 3B37 - TYR C9 H11 N O3 c1cc(ccc1C....
9 2HPT - BES C16 H24 N2 O4 CC(C)C[C@@....
10 6G8B - 7MF C17 H19 Br N O2 c1ccc(cc1)....
11 2DQM - BES C16 H24 N2 O4 CC(C)C[C@@....
12 5MFS Ki = 330 nM 7ML C17 H20 N O2 c1ccc(cc1)....
13 3KED ic50 = 3.6 mM DAB C4 H10 N2 O2 C(CN)[C@@H....
14 3QJX - SER C3 H7 N O3 C([C@@H](C....
15 4Q4E ic50 = 0.19 uM BB2 C19 H35 N3 O5 CCCCC[C@H]....
16 3B2P - ARG C6 H15 N4 O2 C(C[C@@H](....
17 6EA1 Ki = 257 nM J0Y C17 H11 F7 N2 O3 c1cc(ccc1c....
18 4K5N Ki = 127 uM 1OU C8 H13 N4 O3 P [H]/N=C(/N....
19 4R5T Ki = 0.8 uM R5T C16 H20 N4 O4 CC(C)(C)OC....
20 4ZX6 Ki = 5.4 uM 4U6 C20 H24 N4 O4 CC(C)(C)C(....
21 4K5P Ki = 345 uM 1OS C8 H12 N3 O3 P [H]/N=C(c1....
22 6EAB Ki = 431 nM J2D C20 H19 F3 N2 O4 c1cc(ccc1c....
23 4ZX5 Ki = 0.64 uM 4TM C17 H20 N2 O3 S CC(C)(C)C(....
24 3EBH Ki = 478.2 nM BES C16 H24 N2 O4 CC(C)C[C@@....
25 6SBQ Ki = 0.04 uM 7ML C17 H20 N O2 c1ccc(cc1)....
26 6EE4 Ki = 202 nM J4S C19 H17 F3 N2 O3 c1cc(ccc1c....
27 4ZX4 Ki = 0.078 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
28 4ZW7 Ki = 19 uM 4SZ C19 H19 F3 N2 O4 CC(C)(C)OC....
29 4ZW3 Ki = 0.027 uM 4S9 C13 H17 Br N2 O4 CC(C)(C)OC....
30 6EED Ki = 812 nM J6A C22 H23 F3 N2 O3 c1cc(ccc1c....
31 4K5M Ki = 193 uM 1OV C5 H15 N4 O3 P [H]/N=C(/N....
32 4ZW8 Ki = 1.1 uM 4T2 C20 H24 N4 O5 CC(C)(C)OC....
33 4ZX3 Ki = 0.065 uM 4TK C13 H17 Br N2 O3 CC(C)(C)C(....
34 3Q44 Ki = 490 nM D50 C23 H30 N2 O5 CC(C)C[C@@....
35 6EE3 Ki = 137 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
36 3Q43 Ki = 43 nM D66 C17 H26 N2 O5 CC(C)C[C@@....
37 4ZW5 Ki = 37 uM 4SA C19 H22 N2 O4 CC(C)(C)OC....
38 4X2U - TOD C16 H22 N2 O6 CC(C)C[C@H....
39 6SBR Ki = 0.005 uM L5E C11 H14 Br2 N O2 c1cc(c2c(c....
40 6EE6 Ki = 216 nM J4P C21 H21 F3 N2 O3 c1cc(ccc1c....
41 3T8V Ki = 260 nM BTJ C54 H67 N7 O11 C[C@@H](C(....
42 4K5O Ki = 104 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
43 4R5X Ki = 5.5 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
44 6EA2 Ki = 285 nM J1G C20 H19 F3 N2 O3 c1cc(ccc1c....
45 3EBI Ki = 79 nM BEY C19 H24 N O4 P c1ccc(cc1)....
46 4ZW6 Ki = 1.9 uM 4SY C17 H22 N4 O4 CC(C)(C)OC....
47 6EAA Ki = 818 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
48 4R5V Ki = 0.7 uM R5V C16 H20 N4 O3 CC(C)(C)C(....
49 4K5L Ki = 11 uM 19N C6 H17 N4 O3 P [H]/N=C(N)....
50 4QHP Ki = 9 nM 32Q C20 H27 N2 O4 P c1ccc(cc1)....
51 4QIR Ki = 112 nM 379 C18 H23 N2 O4 P c1ccc(cc1)....
52 4QUO Ki = 12 nM 3DZ C20 H27 N2 O4 P c1ccc(cc1)....
53 4QPE - 37E C8 H19 N2 O3 P C1CCC(CC1)....
54 4QME Ki = 302 nM 37B C19 H24 N O4 P c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 37E; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 37E 1 1
2 Q04 0.422222 0.790698
Similar Ligands (3D)
Ligand no: 1; Ligand: 37E; Similar ligands found: 284
No: Ligand Similarity coefficient
1 1PS 0.9562
2 Q06 0.9511
3 3VQ 0.9297
4 3CX 0.9296
5 KLE 0.9291
6 JMG 0.9281
7 ODK 0.9235
8 G14 0.9228
9 6MW 0.9194
10 PUE 0.9189
11 N9M 0.9169
12 API 0.9154
13 BSA 0.9150
14 2D2 0.9132
15 ZZA 0.9120
16 TZP 0.9117
17 6C4 0.9108
18 D9Z 0.9085
19 D53 0.9084
20 5PV 0.9083
21 XI7 0.9083
22 Z70 0.9082
23 5TO 0.9082
24 11X 0.9077
25 LPA 0.9067
26 LPB 0.9065
27 NK5 0.9064
28 2E6 0.9063
29 KYN 0.9042
30 SB7 0.9036
31 2E4 0.9033
32 A51 0.9032
33 6C8 0.9025
34 5DL 0.9021
35 ARG 0.9018
36 RGP 0.9010
37 M4N 0.9009
38 2FX 0.8994
39 EYJ 0.8992
40 GB5 0.8987
41 0K7 0.8985
42 4AU 0.8981
43 EQW 0.8979
44 TB8 0.8976
45 F98 0.8973
46 OJD 0.8972
47 1XS 0.8968
48 JX7 0.8967
49 5DS 0.8965
50 KPV 0.8964
51 PML 0.8959
52 S0A 0.8951
53 N9J 0.8947
54 6C5 0.8947
55 5H6 0.8946
56 VFM 0.8944
57 4FF 0.8943
58 TYR 0.8942
59 JF5 0.8941
60 GGB 0.8937
61 XRS 0.8933
62 CIR 0.8931
63 6C9 0.8930
64 6FG 0.8929
65 ILO 0.8928
66 LZ5 0.8927
67 TRP 0.8926
68 MJW 0.8925
69 BVS 0.8919
70 PQT 0.8914
71 EQA 0.8913
72 848 0.8911
73 RA7 0.8910
74 2NP 0.8905
75 FZM 0.8904
76 D2G 0.8903
77 8D6 0.8889
78 ERZ 0.8889
79 AOY 0.8887
80 M5P 0.8887
81 FHV 0.8884
82 SX2 0.8883
83 D1G 0.8881
84 8CC 0.8881
85 F18 0.8877
86 26P 0.8875
87 YIP 0.8875
88 9JT 0.8872
89 L1T 0.8870
90 X48 0.8869
91 XCG 0.8868
92 3IP 0.8864
93 0NX 0.8863
94 6J5 0.8861
95 3GZ 0.8859
96 49P 0.8858
97 4Z1 0.8857
98 GVA 0.8856
99 2M7 0.8856
100 4YZ 0.8854
101 FCD 0.8845
102 4BX 0.8844
103 4G2 0.8843
104 SOJ 0.8840
105 0ON 0.8837
106 AHN 0.8829
107 NNH 0.8829
108 EXY 0.8829
109 PNP 0.8827
110 5O6 0.8827
111 MLY 0.8824
112 PBN 0.8823
113 ZRK 0.8820
114 IAR 0.8816
115 DAH 0.8814
116 E79 0.8814
117 TPM 0.8813
118 1ER 0.8809
119 5WK 0.8807
120 2J5 0.8807
121 4FP 0.8803
122 DHC 0.8802
123 5LD 0.8800
124 S8G 0.8798
125 AVA 0.8798
126 U13 0.8796
127 C4E 0.8796
128 5F8 0.8796
129 UN1 0.8795
130 MMJ 0.8793
131 A9B 0.8791
132 M3L 0.8791
133 X6W 0.8790
134 0SY 0.8790
135 KLS 0.8788
136 LFQ 0.8787
137 492 0.8787
138 68B 0.8781
139 TCA 0.8781
140 2JJ 0.8780
141 7O4 0.8779
142 3D8 0.8779
143 J9Y 0.8777
144 K48 0.8777
145 NPI 0.8776
146 795 0.8771
147 0UL 0.8771
148 9FH 0.8770
149 Q4G 0.8767
150 6HN 0.8766
151 5B2 0.8760
152 GT4 0.8752
153 5E5 0.8752
154 9J6 0.8751
155 28A 0.8751
156 DAR 0.8749
157 PQM 0.8746
158 L5D 0.8746
159 QME 0.8740
160 FER 0.8740
161 DTR 0.8738
162 58X 0.8736
163 833 0.8736
164 4TB 0.8736
165 TJM 0.8735
166 J4K 0.8732
167 E9S 0.8732
168 I2E 0.8732
169 WA1 0.8729
170 11C 0.8727
171 YE6 0.8726
172 C82 0.8725
173 92G 0.8724
174 HRG 0.8723
175 PQS 0.8722
176 LVD 0.8717
177 B1J 0.8715
178 T03 0.8714
179 GB4 0.8714
180 P93 0.8712
181 C53 0.8708
182 WVV 0.8706
183 FCW 0.8705
184 TEG 0.8704
185 5C1 0.8703
186 5FL 0.8703
187 DMA 0.8701
188 ALY 0.8697
189 S0D 0.8697
190 0QA 0.8696
191 5VU 0.8692
192 EN1 0.8691
193 EGV 0.8690
194 6ZX 0.8690
195 NFZ 0.8687
196 D4G 0.8683
197 PA5 0.8682
198 GHQ 0.8682
199 SB9 0.8681
200 6SD 0.8681
201 UN3 0.8680
202 0DF 0.8680
203 OLU 0.8680
204 1YO 0.8676
205 MMS 0.8674
206 6N4 0.8672
207 HAR 0.8671
208 IQQ 0.8667
209 HC4 0.8667
210 AHL 0.8666
211 DXG 0.8664
212 4MB 0.8664
213 EYV 0.8664
214 LR2 0.8663
215 GRQ 0.8661
216 D3G 0.8659
217 STV 0.8659
218 NOT 0.8658
219 MLZ 0.8654
220 BP7 0.8653
221 3KJ 0.8651
222 AVX 0.8649
223 HXY 0.8649
224 0XR 0.8649
225 MF3 0.8648
226 Y4L 0.8647
227 KAP 0.8645
228 S1D 0.8644
229 KWB 0.8642
230 AUV 0.8640
231 0LO 0.8637
232 Q9T 0.8637
233 KNA 0.8636
234 SWX 0.8636
235 5S9 0.8635
236 6P3 0.8631
237 FC2 0.8631
238 GLR 0.8630
239 TI7 0.8627
240 PRO GLY 0.8625
241 BZM 0.8624
242 XYP XIF 0.8622
243 LUQ 0.8621
244 VBC 0.8619
245 S7D 0.8617
246 1HP 0.8615
247 VM1 0.8612
248 ZZU 0.8611
249 VGS 0.8611
250 JSX 0.8611
251 PMV 0.8610
252 47V 0.8610
253 BSU 0.8609
254 PAU 0.8606
255 VJJ 0.8602
256 XIF XYP 0.8602
257 VFG 0.8600
258 EUH 0.8600
259 0A9 0.8593
260 IPO 0.8592
261 72D 0.8590
262 M83 0.8582
263 FMQ 0.8579
264 HLP 0.8578
265 KMY 0.8575
266 7FZ 0.8572
267 D1Y 0.8571
268 DER 0.8567
269 RP3 0.8564
270 KW7 0.8557
271 4LV 0.8556
272 HL4 0.8553
273 HGA 0.8550
274 6DQ 0.8549
275 WDW 0.8544
276 EAT 0.8542
277 PZX 0.8541
278 8YH 0.8539
279 7EH 0.8531
280 IVL 0.8528
281 S8P 0.8525
282 CXP 0.8518
283 JPQ 0.8515
284 2FM 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QHP; Ligand: 32Q; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4qhp.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6Q4R HJ5 15.7471
Pocket No.: 2; Query (leader) PDB : 4QHP; Ligand: 32R; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4qhp.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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