Receptor
PDB id Resolution Class Description Source Keywords
1X2E 2.4 Å EC: 3.4.11.5 THE CRYSTAL STRUCTURE OF PROLYL AMINOPEPTIDASE COMPLEXED WITH ALA-TBODA SERRATIA MARCESCENS PROLYL AMINOPEPTIDASE PROLYL IMINOPEPTIDASE BINARY COMPLEX ALPHA/BETA-HYDROLASE FOLD
Ref.: UNUSUAL EXTRA SPACE AT THE ACTIVE SITE AND HIGH ACTIVITY FOR ACETYLATED HYDROXYPROLINE OF PROLYL AMINOPEPTIDASE FROM SERRATIA MARCESCENS J.BACTERIOL. V. 188 1599 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATX A:401;
 Valid;
 none;
 submit data
197.234 C9 H15 N3 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WM1 2.1 Å EC: 3.4.11.5 CRYSTAL STRUCTURE OF PROLYL AMINOPEPTIDASE, COMPLEX WITH PRO-TBODA SERRATIA MARCESCENS PROLINE IMINOPEPTIDASE COMPLEX WITH INHIBITOR HYDROLASE
Ref.: NOVEL INHIBITOR FOR PROLYL AMINOPEPTIDASE FROM SERRATIA MARCESCENS AND STUDIES ON THE MECHANISM OF SUBSTRATE RECOGNITION OF THE ENZYME USING THE INHIBITOR ARCH.BIOCHEM.BIOPHYS. V. 416 147 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1X2B - STX C9 H15 N3 O2 CC(C)(C)c1....
2 1X2E - ATX C9 H15 N3 O2 C[C@@H](C(....
3 1WM1 Ki = 0.5 uM PTB C11 H17 N3 O2 CC(C)(C)c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1X2B - STX C9 H15 N3 O2 CC(C)(C)c1....
2 1X2E - ATX C9 H15 N3 O2 C[C@@H](C(....
3 1WM1 Ki = 0.5 uM PTB C11 H17 N3 O2 CC(C)(C)c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1X2B - STX C9 H15 N3 O2 CC(C)(C)c1....
2 1X2E - ATX C9 H15 N3 O2 C[C@@H](C(....
3 1WM1 Ki = 0.5 uM PTB C11 H17 N3 O2 CC(C)(C)c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ATX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ATX 1 1
2 STX 0.416667 0.804348
Similar Ligands (3D)
Ligand no: 1; Ligand: ATX; Similar ligands found: 354
No: Ligand Similarity coefficient
1 EUE 0.9586
2 S0E 0.9578
3 AZM 0.9500
4 MAJ 0.9483
5 DEZ 0.9369
6 6KT 0.9352
7 SKF 0.9337
8 PTB 0.9310
9 EVF 0.9279
10 DXP 0.9270
11 2O6 0.9253
12 0JD 0.9203
13 IOS 0.9203
14 3AE 0.9198
15 IAC 0.9184
16 1F1 0.9179
17 5GT 0.9178
18 A5P 0.9175
19 7MW 0.9171
20 4TP 0.9169
21 7O4 0.9166
22 ODK 0.9165
23 ZEC 0.9150
24 15N 0.9148
25 0HN 0.9145
26 G14 0.9141
27 XRX 0.9140
28 9BF 0.9139
29 4BY 0.9138
30 E4P 0.9137
31 MZM 0.9124
32 U7E 0.9123
33 D9Z 0.9106
34 PDC 0.9099
35 ZZA 0.9099
36 FBF 0.9097
37 XEN 0.9096
38 1L5 0.9089
39 363 0.9089
40 3A9 0.9084
41 R5P 0.9083
42 PA5 0.9082
43 4I8 0.9081
44 Q06 0.9080
45 VM1 0.9079
46 TMG 0.9077
47 SSC 0.9076
48 SNO 0.9072
49 6NT 0.9068
50 61M 0.9068
51 RNO 0.9068
52 4CM 0.9061
53 DER 0.9058
54 9ZE 0.9055
55 Z13 0.9054
56 92P 0.9050
57 PUE 0.9044
58 8XL 0.9042
59 S7J 0.9042
60 C2Y 0.9040
61 5NI 0.9039
62 4NS 0.9031
63 657 0.9031
64 TJM 0.9030
65 PPY 0.9024
66 BP7 0.9021
67 6HO 0.9021
68 5LD 0.9019
69 LZ5 0.9017
70 4NP 0.9016
71 AM4 0.9014
72 X48 0.9013
73 KYN 0.9010
74 3W8 0.9000
75 VFG 0.9000
76 1VK 0.8998
77 JDN 0.8994
78 BL0 0.8989
79 36M 0.8988
80 4NB 0.8985
81 MSR 0.8985
82 5OY 0.8983
83 8G0 0.8983
84 RES 0.8982
85 IPE 0.8980
86 2FX 0.8966
87 LGT 0.8964
88 3VW 0.8964
89 A29 0.8955
90 F98 0.8953
91 I2E 0.8951
92 AES 0.8948
93 9UL 0.8947
94 5XB 0.8945
95 FOM 0.8944
96 GO8 0.8944
97 5DS 0.8944
98 PLP 0.8942
99 HNT 0.8941
100 SQV 0.8939
101 4JC 0.8938
102 B41 0.8934
103 4MB 0.8934
104 E1T 0.8933
105 FCD 0.8928
106 4NZ 0.8926
107 RA7 0.8925
108 YE6 0.8923
109 ST3 0.8920
110 TT4 0.8920
111 TRP 0.8916
112 EYV 0.8914
113 BOQ 0.8913
114 GWM 0.8908
115 DX5 0.8907
116 R52 0.8907
117 TSS 0.8904
118 MP5 0.8900
119 5H6 0.8898
120 DED 0.8897
121 GGB 0.8896
122 D1G 0.8895
123 1PS 0.8895
124 Q04 0.8895
125 OW7 0.8893
126 HX4 0.8892
127 5SP 0.8891
128 X6P 0.8890
129 HSX 0.8888
130 M3L 0.8888
131 ENO 0.8887
132 3VQ 0.8883
133 LEL 0.8883
134 YI6 0.8882
135 UA5 0.8881
136 TSR 0.8878
137 ZYX 0.8877
138 FF2 0.8876
139 0NX 0.8876
140 HIC 0.8876
141 D3G 0.8874
142 M4E 0.8872
143 6ZX 0.8869
144 S7A 0.8866
145 A3M 0.8864
146 C82 0.8863
147 IPR 0.8863
148 5DL 0.8862
149 88L 0.8860
150 MD6 0.8860
151 RP5 0.8858
152 A7H 0.8858
153 BQ2 0.8857
154 3EB 0.8857
155 86L 0.8856
156 EN1 0.8856
157 N4E 0.8854
158 F4E 0.8853
159 CIR 0.8851
160 PRO GLY 0.8850
161 LX1 0.8847
162 LNR 0.8846
163 PNP 0.8845
164 FZM 0.8840
165 49P 0.8839
166 9FH 0.8839
167 KMY 0.8837
168 8D6 0.8835
169 C53 0.8834
170 XDK 0.8834
171 5RP 0.8833
172 K4V 0.8832
173 7VP 0.8831
174 ARG 0.8829
175 4BL 0.8829
176 MS9 0.8828
177 D2G 0.8821
178 J4K 0.8820
179 DEW 0.8819
180 ALE 0.8818
181 XRS 0.8818
182 DXG 0.8817
183 SYE 0.8817
184 PMV 0.8816
185 7MU 0.8814
186 5WZ 0.8813
187 REL 0.8812
188 LUQ 0.8811
189 TYR 0.8810
190 ILO 0.8810
191 LL1 0.8809
192 I3E 0.8809
193 O45 0.8808
194 M6Z 0.8807
195 1BN 0.8806
196 0OL 0.8805
197 HNK 0.8805
198 HNL 0.8805
199 N1E 0.8803
200 0FR 0.8803
201 HIS 0.8801
202 TZM 0.8801
203 GLR 0.8800
204 HQJ 0.8799
205 OOG 0.8797
206 IOP 0.8794
207 B3U 0.8793
208 4A5 0.8792
209 2D2 0.8792
210 NK5 0.8790
211 TZP 0.8790
212 G6Q 0.8789
213 1A7 0.8787
214 0OY 0.8786
215 56D 0.8786
216 LLH 0.8786
217 DTR 0.8782
218 PH3 0.8782
219 4JE 0.8779
220 VXX 0.8775
221 4FF 0.8775
222 AAN 0.8774
223 5C1 0.8771
224 8U3 0.8770
225 XDE 0.8769
226 GCO 0.8769
227 1FD 0.8767
228 2FY 0.8767
229 0F3 0.8767
230 BZQ 0.8766
231 1QP 0.8765
232 7MX 0.8763
233 A7N 0.8761
234 795 0.8760
235 ODO 0.8759
236 P9E 0.8759
237 JB8 0.8757
238 GZ2 0.8755
239 LR8 0.8751
240 TIH 0.8749
241 MF3 0.8748
242 PQT 0.8747
243 1ER 0.8745
244 2BX 0.8743
245 8CC 0.8741
246 1AE 0.8741
247 JMG 0.8741
248 GAE 0.8741
249 P4F 0.8741
250 FTV 0.8739
251 JCZ 0.8739
252 27K 0.8737
253 6C5 0.8737
254 XI7 0.8736
255 E1P 0.8735
256 YIE 0.8735
257 DZA 0.8731
258 KDG 0.8731
259 OGA 0.8728
260 DAR 0.8727
261 2LY 0.8724
262 H4E 0.8722
263 3W6 0.8717
264 3W3 0.8717
265 OHJ 0.8716
266 ZON 0.8714
267 LXP 0.8711
268 26P 0.8711
269 G6P 0.8709
270 PFL 0.8709
271 H4B 0.8709
272 TAG 0.8709
273 6L6 0.8707
274 UN1 0.8704
275 6TZ 0.8703
276 78U 0.8701
277 B21 0.8699
278 S6P 0.8692
279 5O6 0.8692
280 5GV 0.8690
281 5WK 0.8689
282 LR5 0.8689
283 2JJ 0.8687
284 EGV 0.8687
285 AVA 0.8684
286 5E5 0.8682
287 PSJ 0.8680
288 3QO 0.8680
289 9GB 0.8679
290 E8U 0.8674
291 4FP 0.8673
292 4ZD 0.8672
293 HXY 0.8672
294 HLP 0.8672
295 PLR 0.8670
296 463 0.8667
297 4TB 0.8667
298 ITW 0.8665
299 ABF 0.8664
300 AMR 0.8662
301 069 0.8658
302 D5X 0.8657
303 HX8 0.8657
304 DG2 0.8657
305 TX4 0.8656
306 45L 0.8655
307 SOJ 0.8655
308 RKV 0.8651
309 OA1 0.8651
310 492 0.8648
311 PKU 0.8643
312 3XH 0.8642
313 SG3 0.8641
314 BG6 0.8638
315 MVH 0.8638
316 54Z 0.8636
317 EQA 0.8626
318 L99 0.8623
319 M2E 0.8622
320 CK2 0.8622
321 DIR 0.8618
322 3N1 0.8613
323 TIA 0.8612
324 DHM 0.8611
325 M78 0.8610
326 DVQ 0.8610
327 C0H 0.8609
328 J9T 0.8607
329 AOS 0.8604
330 EYY 0.8602
331 MES 0.8601
332 5TZ 0.8601
333 NCT 0.8597
334 6C9 0.8597
335 THU 0.8595
336 EUH 0.8595
337 PAU 0.8594
338 BSA 0.8592
339 FMQ 0.8591
340 N7I 0.8588
341 NFA 0.8585
342 ENV 0.8578
343 KF5 0.8571
344 2O8 0.8569
345 ERZ 0.8567
346 N9J 0.8566
347 SDD 0.8562
348 GVM 0.8561
349 VD9 0.8557
350 FIX 0.8552
351 4AB 0.8549
352 FC2 0.8540
353 GGG 0.8535
354 4OG 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WM1; Ligand: PTB; 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: 1wm1.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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