Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PTB A:401;
 Valid;
 none;
 Ki = 0.5 uM
223.272 C11 H17 N3 O2 CC(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: PTB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PTB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PTB; Similar ligands found: 338
No: Ligand Similarity coefficient
1 549 0.9312
2 ATX 0.9310
3 D9Z 0.9303
4 STX 0.9291
5 QBP 0.9286
6 0FR 0.9260
7 HLP 0.9244
8 A5Q 0.9240
9 VJJ 0.9229
10 VGS 0.9226
11 NFZ 0.9225
12 VFM 0.9211
13 8V8 0.9194
14 RK4 0.9194
15 A5K 0.9182
16 IS2 0.9175
17 6C5 0.9147
18 F63 0.9145
19 72D 0.9144
20 6P3 0.9135
21 PQS 0.9125
22 PA5 0.9125
23 4AU 0.9118
24 G14 0.9115
25 BHQ 0.9106
26 RES 0.9101
27 EXG 0.9100
28 0OO 0.9097
29 536 0.9087
30 BIH 0.9071
31 AZM 0.9070
32 VFJ 0.9068
33 A18 0.9063
34 78U 0.9051
35 ZEC 0.9043
36 C4E 0.9037
37 HNT 0.9030
38 PQM 0.9026
39 FLP 0.9024
40 HSA 0.9019
41 4FC 0.9017
42 3IB 0.9015
43 JMG 0.9014
44 LR8 0.9011
45 5RP 0.9010
46 LZ5 0.9003
47 QME 0.9002
48 1A5 0.8997
49 SQV 0.8995
50 5VU 0.8993
51 R5P 0.8990
52 JVD 0.8988
53 R9G 0.8984
54 R52 0.8984
55 1AJ 0.8982
56 0QV 0.8979
57 BC5 0.8978
58 BHI 0.8976
59 72E 0.8973
60 XCG 0.8971
61 FCW 0.8963
62 EZL 0.8962
63 OQC 0.8961
64 NPX 0.8961
65 BX4 0.8950
66 NPS 0.8949
67 6DH 0.8948
68 RKN 0.8947
69 EIP 0.8947
70 ODK 0.8946
71 WCU 0.8942
72 RYV 0.8941
73 EUE 0.8941
74 C0Y 0.8940
75 VFG 0.8934
76 3W6 0.8932
77 TRP 0.8932
78 H4B 0.8930
79 0UL 0.8929
80 5O6 0.8927
81 PNP 0.8925
82 A5P 0.8924
83 R10 0.8921
84 0F3 0.8920
85 GHQ 0.8918
86 2J1 0.8917
87 BL0 0.8913
88 1ZC 0.8911
89 F4K 0.8908
90 G6Q 0.8904
91 I2E 0.8904
92 VC3 0.8903
93 FZM 0.8902
94 54E 0.8900
95 2PV 0.8898
96 FYR 0.8896
97 NDD 0.8895
98 0QA 0.8893
99 M28 0.8883
100 3W3 0.8883
101 BVS 0.8881
102 WV7 0.8879
103 5ER 0.8878
104 L15 0.8872
105 531 0.8868
106 363 0.8868
107 0LA 0.8867
108 7AP 0.8866
109 5TO 0.8863
110 S7V 0.8863
111 LO1 0.8860
112 6C4 0.8860
113 S62 0.8859
114 7O4 0.8859
115 C53 0.8858
116 BFL 0.8857
117 T1N 0.8855
118 3VQ 0.8855
119 NK5 0.8855
120 2PK 0.8854
121 YE6 0.8853
122 11X 0.8852
123 BIO 0.8850
124 4Z9 0.8850
125 RYY 0.8849
126 PMV 0.8849
127 EV2 0.8849
128 TIA 0.8847
129 6FG 0.8847
130 14N 0.8845
131 BSA 0.8845
132 0OK 0.8844
133 S0D 0.8841
134 7EH 0.8841
135 HBI 0.8841
136 YIH 0.8840
137 KLS 0.8837
138 1QP 0.8834
139 5GV 0.8831
140 S6P 0.8830
141 6C9 0.8829
142 PAN 0.8829
143 JAH 0.8826
144 9JT 0.8826
145 SJK 0.8825
146 D2G 0.8825
147 8D6 0.8824
148 FY8 0.8824
149 RGP 0.8824
150 F6R 0.8820
151 3XH 0.8819
152 H2B 0.8818
153 P4T 0.8817
154 4CN 0.8816
155 0ON 0.8815
156 9F5 0.8812
157 4AF 0.8809
158 GJG 0.8808
159 0SY 0.8804
160 68B 0.8802
161 NY4 0.8802
162 GGG 0.8801
163 BOQ 0.8800
164 9BF 0.8798
165 5C1 0.8798
166 OA1 0.8798
167 KWB 0.8797
168 PHQ DAL 0.8796
169 EUH 0.8796
170 1EB 0.8795
171 E6Q 0.8794
172 5H6 0.8794
173 JOV 0.8792
174 AES 0.8790
175 G1L 0.8787
176 ARG 0.8786
177 HA6 0.8785
178 0OM 0.8784
179 14W 0.8783
180 RSV 0.8783
181 SOJ 0.8781
182 PW1 0.8779
183 JA5 0.8778
184 D8Q 0.8778
185 5S9 0.8776
186 ZSP 0.8775
187 2D2 0.8775
188 OLU 0.8773
189 PTR 0.8772
190 IOP 0.8772
191 H35 0.8771
192 S7S 0.8771
193 9NB 0.8770
194 5O5 0.8770
195 SWX 0.8770
196 6DQ 0.8769
197 FHV 0.8768
198 EVO 0.8767
199 0NX 0.8767
200 J4K 0.8766
201 SYE 0.8764
202 8CC 0.8764
203 Y0V 0.8764
204 80G 0.8762
205 3IL 0.8762
206 6J5 0.8761
207 EYY 0.8761
208 833 0.8760
209 ZRK 0.8757
210 RDV 0.8754
211 IPE 0.8753
212 4BX 0.8751
213 AU8 0.8750
214 ITW 0.8748
215 AWE 0.8745
216 RVE 0.8745
217 J1K 0.8744
218 M4N 0.8743
219 2UD 0.8740
220 AGP 0.8739
221 RBV 0.8738
222 5WK 0.8737
223 C1E 0.8736
224 LR2 0.8734
225 KLE 0.8733
226 36M 0.8731
227 3SU 0.8730
228 DEZ 0.8726
229 PZX 0.8726
230 ZEA 0.8724
231 2L1 0.8722
232 4JE 0.8721
233 3D8 0.8721
234 5SP 0.8718
235 DX5 0.8718
236 3CX 0.8717
237 7MW 0.8717
238 ZEZ 0.8715
239 LOT 0.8714
240 JF5 0.8711
241 EAT 0.8710
242 657 0.8708
243 397 0.8706
244 B5A 0.8706
245 27K 0.8704
246 NAL 0.8703
247 NQ7 0.8702
248 ZYX 0.8701
249 2QC 0.8701
250 LG6 0.8701
251 7N8 0.8700
252 848 0.8695
253 MYT 0.8695
254 3AK 0.8694
255 A4N 0.8693
256 A4T 0.8693
257 613 0.8691
258 5SJ 0.8689
259 KW7 0.8689
260 KPV 0.8688
261 58X 0.8687
262 5TT 0.8686
263 4FE 0.8686
264 N4E 0.8686
265 EYJ 0.8685
266 MJW 0.8685
267 DED 0.8684
268 MKN 0.8683
269 H75 0.8682
270 M2E 0.8680
271 4AB 0.8680
272 GOE 0.8677
273 47V 0.8676
274 92O 0.8675
275 L2K 0.8675
276 1OT 0.8674
277 B41 0.8673
278 WLH 0.8670
279 7FU 0.8668
280 EE8 0.8663
281 OSP 0.8660
282 9X3 0.8659
283 JCZ 0.8659
284 2JX 0.8657
285 ISY 0.8657
286 F02 0.8657
287 IPR 0.8654
288 B15 0.8651
289 2E5 0.8648
290 IBP 0.8648
291 GLY GLY GLY 0.8643
292 OJD 0.8643
293 ASE 0.8641
294 GNW 0.8637
295 CT0 0.8636
296 LGT 0.8635
297 D25 0.8635
298 VUP 0.8634
299 LC1 0.8633
300 BGT 0.8632
301 EN1 0.8631
302 IS3 0.8630
303 ZIP 0.8626
304 0A1 0.8625
305 2P3 0.8625
306 C0H 0.8620
307 3N1 0.8616
308 BZM 0.8616
309 0OP 0.8614
310 D6P 0.8610
311 BHS 0.8609
312 6ZX 0.8608
313 THU 0.8605
314 TZM 0.8597
315 EQW 0.8597
316 3VR 0.8593
317 FT6 0.8587
318 SSC 0.8586
319 S7D 0.8584
320 PPN 0.8582
321 DMA 0.8582
322 3W8 0.8582
323 YZ9 0.8581
324 NIR 0.8577
325 TFQ 0.8576
326 PAU 0.8574
327 4UM 0.8574
328 7ZL 0.8571
329 BC3 0.8564
330 J38 0.8559
331 D1Y 0.8549
332 AJG 0.8544
333 BB4 0.8543
334 RKY 0.8537
335 1HR 0.8537
336 26P 0.8532
337 TIZ 0.8524
338 2J3 0.8517
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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