Receptor
PDB id Resolution Class Description Source Keywords
1igb 2.3 Å EC: 3.4.11.10 AEROMONAS PROTEOLYTICA AMINOPEPTIDASE COMPLEXED WITH THE INHIBITOR PARA-IODO-D-PHENYLALANINE HYDROXAMATE VIBRIO PROTEOLYTICUS HYDROLASE AMINOPEPTIDASE
Ref.: THE STRUCTURE OF THE AEROMONAS PROTEOLYTICA AMINOPEPTIDASE COMPLEXED WITH A HYDROXAMATE INHIBITOR. INVOLVEMENT IN CATALYSIS OF GLU151 AND TWO ZINC IONS OF THE CO-CATALYTIC UNIT. EUR.J.BIOCHEM. V. 237 393 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPO A:520;
 Valid;
 none;
 Ki = 0.4 uM
306.1 C9 H11 I N2 O2 c1cc(...
ZN A:501;
A:502;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TXR 2 Å EC: 3.4.11.10 X-RAY CRYSTAL STRUCTURE OF BESTATIN BOUND TO AAP VIBRIO PROTEOLYTICUS AMINOPEPTIDASE BESTATIN HYDROLASE
Ref.: SPECTROSCOPIC AND X-RAY CRYSTALLOGRAPHIC CHARACTERIZATION OF BESTATIN BOUND TO THE AMINOPEPTIDASE FROM AEROMONAS (VIBRIO) PROTEOLYTICA. BIOCHEMISTRY V. 43 9620 2004
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1IGB Ki = 0.4 uM IPO C9 H11 I N2 O2 c1cc(ccc1C....
2 1TXR Ki = 18 nM BES C16 H24 N2 O4 CC(C)C[C@@....
3 3VH9 Ki = 0.58 uM HQY C9 H7 N O c1cc2cccnc....
4 1CP6 Ki = 10 uM BUB C4 H11 B O2 B(CCCC)(O)....
5 1FT7 Ki = 6.6 uM PLU C5 H14 N O3 P CC(C)C[C@H....
6 3B3C Ki = 105 uM PLU C5 H14 N O3 P CC(C)C[C@H....
7 2IQ6 - LEU LEU LEU n/a n/a
8 3B7I Ki = 65 uM LEU C6 H13 N O2 CC(C)C[C@@....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1IGB Ki = 0.4 uM IPO C9 H11 I N2 O2 c1cc(ccc1C....
2 1TXR Ki = 18 nM BES C16 H24 N2 O4 CC(C)C[C@@....
3 3VH9 Ki = 0.58 uM HQY C9 H7 N O c1cc2cccnc....
4 1CP6 Ki = 10 uM BUB C4 H11 B O2 B(CCCC)(O)....
5 1FT7 Ki = 6.6 uM PLU C5 H14 N O3 P CC(C)C[C@H....
6 3B3C Ki = 105 uM PLU C5 H14 N O3 P CC(C)C[C@H....
7 2IQ6 - LEU LEU LEU n/a n/a
8 3B7I Ki = 65 uM LEU C6 H13 N O2 CC(C)C[C@@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1IGB Ki = 0.4 uM IPO C9 H11 I N2 O2 c1cc(ccc1C....
2 1TXR Ki = 18 nM BES C16 H24 N2 O4 CC(C)C[C@@....
3 3VH9 Ki = 0.58 uM HQY C9 H7 N O c1cc2cccnc....
4 1CP6 Ki = 10 uM BUB C4 H11 B O2 B(CCCC)(O)....
5 1FT7 Ki = 6.6 uM PLU C5 H14 N O3 P CC(C)C[C@H....
6 3B3C Ki = 105 uM PLU C5 H14 N O3 P CC(C)C[C@H....
7 2IQ6 - LEU LEU LEU n/a n/a
8 3B7I Ki = 65 uM LEU C6 H13 N O2 CC(C)C[C@@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IPO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IPO 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: IPO; Similar ligands found: 276
No: Ligand Similarity coefficient
1 ENO 0.9478
2 92G 0.9362
3 TYR 0.9361
4 HC4 0.9278
5 DPN 0.9264
6 2UB 0.9263
7 4BF 0.9261
8 R9J 0.9260
9 ISA 0.9255
10 TH4 0.9233
11 AHC 0.9228
12 IC9 0.9217
13 PH3 0.9208
14 PCS 0.9205
15 TYC 0.9199
16 EN1 0.9195
17 GB5 0.9193
18 DTY 0.9189
19 DAH 0.9188
20 F90 0.9187
21 PPT 0.9186
22 B1J 0.9180
23 RQD 0.9178
24 3GZ 0.9167
25 PTU 0.9160
26 S0W 0.9157
27 HPP 0.9153
28 ERZ 0.9149
29 HFA 0.9143
30 E0O 0.9134
31 L03 0.9129
32 GB4 0.9124
33 PHE 0.9121
34 NFA 0.9109
35 AOT 0.9108
36 SX2 0.9107
37 4FP 0.9101
38 4LV 0.9095
39 SOJ 0.9086
40 HXY 0.9085
41 4LW 0.9085
42 KLS 0.9075
43 N9J 0.9072
44 HCI 0.9068
45 F4K 0.9063
46 PHI 0.9049
47 P81 0.9046
48 6MW 0.9044
49 LVD 0.9042
50 YOF 0.9042
51 SB7 0.9040
52 5OO 0.9039
53 L22 0.9031
54 PFF 0.9031
55 HF2 0.9022
56 PPY 0.9022
57 5PV 0.9016
58 3H2 0.9015
59 0A9 0.9015
60 1PS 0.9015
61 PF1 0.9014
62 TYE 0.9010
63 YF3 0.9006
64 5VU 0.9006
65 2B4 0.9006
66 K7M 0.9000
67 94X 0.8996
68 HNM 0.8992
69 J4K 0.8985
70 PBN 0.8975
71 TB8 0.8974
72 3TC 0.8970
73 EQW 0.8969
74 C53 0.8967
75 LL2 0.8967
76 DHC 0.8963
77 0A1 0.8961
78 LZ5 0.8955
79 3NF 0.8955
80 S0D 0.8951
81 0K7 0.8950
82 0NX 0.8949
83 5S9 0.8947
84 IYR 0.8942
85 CXH 0.8939
86 TOH 0.8936
87 GVY 0.8933
88 36M 0.8932
89 6ZX 0.8929
90 TCA 0.8927
91 QH3 0.8922
92 C82 0.8918
93 HNH 0.8911
94 BVS 0.8909
95 KYN 0.8908
96 T03 0.8908
97 795 0.8908
98 FF2 0.8906
99 PO6 0.8905
100 4ZD 0.8902
101 JGB 0.8899
102 HL4 0.8894
103 ARG 0.8892
104 DUR 0.8891
105 M6H 0.8889
106 DHI 0.8887
107 X48 0.8886
108 BP7 0.8883
109 API 0.8879
110 E3X 0.8875
111 4Z3 0.8871
112 FZM 0.8869
113 XRX 0.8867
114 9VZ 0.8865
115 JSX 0.8858
116 XI7 0.8858
117 CPZ 0.8855
118 XIZ 0.8848
119 G14 0.8845
120 Y3L 0.8845
121 D3G 0.8838
122 TJM 0.8835
123 0XR 0.8835
124 27K 0.8834
125 JA5 0.8833
126 80G 0.8832
127 TRP 0.8824
128 XCG 0.8824
129 4BX 0.8820
130 HNK 0.8820
131 TPM 0.8820
132 LO1 0.8814
133 848 0.8814
134 R2P 0.8810
135 QME 0.8810
136 OJD 0.8808
137 IS2 0.8806
138 Z70 0.8804
139 XDK 0.8802
140 YZM 0.8801
141 BPW 0.8799
142 5O6 0.8793
143 OLU 0.8792
144 ZZA 0.8784
145 4TB 0.8783
146 I2E 0.8781
147 ALE 0.8778
148 XDE 0.8778
149 SWX 0.8770
150 4FE 0.8770
151 KDG 0.8767
152 3CR 0.8766
153 HX4 0.8764
154 GGB 0.8763
155 AHN 0.8763
156 LTT 0.8762
157 S2P 0.8761
158 JX7 0.8757
159 VBC 0.8756
160 1BW 0.8755
161 YPN 0.8750
162 K3D 0.8742
163 5F8 0.8742
164 CK2 0.8742
165 A5H 0.8741
166 NK5 0.8740
167 PUE 0.8738
168 JCZ 0.8731
169 0OO 0.8730
170 S7S 0.8727
171 B3U 0.8727
172 5H6 0.8727
173 5WZ 0.8725
174 3IP 0.8723
175 BQ2 0.8722
176 28A 0.8722
177 5FL 0.8722
178 GJG 0.8716
179 ODK 0.8715
180 CFA 0.8714
181 BZS 0.8713
182 6KT 0.8712
183 6SD 0.8712
184 36Y 0.8710
185 4I8 0.8709
186 7VP 0.8707
187 GLY TYR 0.8705
188 JAH 0.8702
189 DA3 0.8701
190 GO2 0.8698
191 ING 0.8697
192 3IB 0.8695
193 9JT 0.8694
194 3YP 0.8693
195 61M 0.8693
196 4AU 0.8693
197 33S 0.8692
198 6FG 0.8689
199 28B 0.8687
200 TMG 0.8686
201 EQA 0.8686
202 GNW 0.8686
203 BSA 0.8680
204 3VQ 0.8675
205 B40 0.8674
206 1A7 0.8673
207 KLE 0.8669
208 OJM 0.8668
209 DTR 0.8668
210 MP5 0.8668
211 4Z9 0.8667
212 EBP 0.8667
213 7FU 0.8666
214 FHV 0.8660
215 PBA 0.8659
216 3QM 0.8658
217 RA7 0.8652
218 HIC 0.8651
219 IWT 0.8650
220 2P3 0.8649
221 F18 0.8645
222 7MW 0.8642
223 3ZB 0.8641
224 1L5 0.8639
225 7R4 0.8637
226 SB9 0.8635
227 ZIQ 0.8633
228 492 0.8632
229 UNJ 0.8632
230 PLP 0.8628
231 P80 0.8628
232 F06 0.8623
233 11C 0.8623
234 0JD 0.8621
235 6C5 0.8620
236 0LO 0.8620
237 N9M 0.8620
238 833 0.8619
239 A9B 0.8617
240 PRA 0.8615
241 P7Y 0.8613
242 4FF 0.8611
243 OOG 0.8610
244 GZ2 0.8609
245 S0F 0.8608
246 9W5 0.8607
247 Q9Z 0.8607
248 SNV 0.8605
249 6L6 0.8605
250 6C9 0.8604
251 DAR 0.8604
252 KWB 0.8599
253 3C5 0.8599
254 U4J 0.8597
255 QUS 0.8593
256 37E 0.8592
257 M78 0.8582
258 GWM 0.8580
259 PLP PMP 0.8579
260 HNT 0.8578
261 LWA 0.8576
262 TID 0.8575
263 HHI 0.8570
264 4BY 0.8569
265 1XS 0.8568
266 8SZ 0.8567
267 4GU 0.8564
268 LLH 0.8563
269 1ZC 0.8560
270 S0A 0.8559
271 JBZ 0.8545
272 1Q1 0.8539
273 NFZ 0.8539
274 PLR 0.8536
275 9VQ 0.8535
276 3R4 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TXR; Ligand: BES; 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: 1txr.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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