Receptor
PDB id Resolution Class Description Source Keywords
1X2B 2.4 Å EC: 3.4.11.5 THE CRYSTAL STRUCTURE OF PROLYL AMINOPEPTIDASE COMPLEXED WITH SAR-TBODA SERRATIA MARCESCENS PROLYL AMINOPEPTIDASE BINARY COMPLEX PROLYL IMINOPEPTIDASE ALPHA/BETA-HYDROLASE
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
STX A:401;
 Valid;
 none;
 submit data
197.234 C9 H15 N3 O2 CC(C)...
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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: STX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 STX 1 1
2 ATX 0.416667 0.804348
Similar Ligands (3D)
Ligand no: 1; Ligand: STX; Similar ligands found: 228
No: Ligand Similarity coefficient
1 AZM 0.9642
2 EUE 0.9344
3 VFG 0.9336
4 S0E 0.9335
5 PTB 0.9291
6 VFM 0.9277
7 G14 0.9271
8 3W8 0.9199
9 6KT 0.9198
10 7MW 0.9193
11 7O4 0.9177
12 ZEC 0.9170
13 AES 0.9155
14 ZZA 0.9130
15 Z13 0.9116
16 4JE 0.9115
17 ZYX 0.9113
18 HNT 0.9109
19 BOQ 0.9104
20 FBF 0.9096
21 EIP 0.9093
22 1AE 0.9084
23 1QP 0.9084
24 A5P 0.9077
25 5H6 0.9072
26 I2E 0.9071
27 DED 0.9070
28 3W3 0.9068
29 3W6 0.9068
30 DX5 0.9067
31 UNJ 0.9057
32 DEZ 0.9054
33 3ZB 0.9048
34 9BF 0.9043
35 HPO 0.9042
36 JOV 0.9035
37 N4E 0.9027
38 4NP 0.9020
39 RYV 0.9015
40 N7I 0.9011
41 86L 0.9009
42 E4P 0.9007
43 LR5 0.9005
44 4JC 0.9004
45 NFZ 0.8997
46 5SP 0.8994
47 657 0.8993
48 TJM 0.8990
49 JCZ 0.8990
50 8XL 0.8986
51 RGP 0.8978
52 RES 0.8972
53 DXP 0.8970
54 5LA 0.8969
55 4MB 0.8966
56 OHJ 0.8964
57 R52 0.8960
58 VXX 0.8943
59 4NS 0.8941
60 SSC 0.8940
61 5DS 0.8937
62 JA5 0.8937
63 7MX 0.8933
64 GOE 0.8931
65 363 0.8930
66 F4E 0.8927
67 4I8 0.8925
68 VFJ 0.8921
69 B1J 0.8920
70 9R5 0.8917
71 C2Y 0.8914
72 4A5 0.8909
73 HLP 0.8909
74 ETV 0.8908
75 IPE 0.8907
76 IOP 0.8898
77 F4K 0.8897
78 0F3 0.8892
79 A7N 0.8891
80 0NX 0.8887
81 XDE 0.8887
82 ALE 0.8887
83 BQ2 0.8874
84 5TZ 0.8872
85 A7H 0.8866
86 J1K 0.8865
87 OW7 0.8860
88 M4E 0.8859
89 EZL 0.8855
90 CXH 0.8853
91 IPR 0.8852
92 N1E 0.8851
93 QIV 0.8851
94 36M 0.8848
95 VD9 0.8848
96 88L 0.8847
97 5RP 0.8846
98 H4E 0.8846
99 3TC 0.8843
100 M78 0.8840
101 TRP 0.8837
102 1AJ 0.8837
103 1F1 0.8836
104 3VQ 0.8828
105 B15 0.8828
106 PNP 0.8828
107 5O6 0.8824
108 NDD 0.8823
109 OQC 0.8815
110 0HN 0.8815
111 BL0 0.8812
112 EE8 0.8802
113 K4V 0.8802
114 DMA 0.8798
115 9NB 0.8798
116 K3D 0.8780
117 I3E 0.8777
118 2K8 0.8777
119 6HO 0.8775
120 RYY 0.8772
121 6NT 0.8772
122 VGS 0.8770
123 LGT 0.8768
124 1A7 0.8763
125 EF0 0.8762
126 27K 0.8758
127 9ZE 0.8758
128 ODO 0.8758
129 FF2 0.8756
130 EN1 0.8754
131 6ZX 0.8754
132 LXP 0.8752
133 BCH 0.8752
134 PRO GLY 0.8752
135 PAN 0.8743
136 R9G 0.8742
137 2QC 0.8741
138 5NI 0.8738
139 3A9 0.8738
140 PJL 0.8735
141 TYR 0.8734
142 NY4 0.8732
143 92G 0.8732
144 DEW 0.8731
145 S0D 0.8730
146 KMY 0.8728
147 DVQ 0.8722
148 LNR 0.8722
149 GCO 0.8720
150 GGG 0.8715
151 NPS 0.8712
152 M28 0.8712
153 P9E 0.8711
154 TX4 0.8710
155 7FU 0.8707
156 EYY 0.8704
157 NPX 0.8703
158 R10 0.8702
159 2J3 0.8702
160 KDG 0.8701
161 LZ5 0.8697
162 6SD 0.8696
163 SJK 0.8696
164 1ZC 0.8695
165 KLS 0.8694
166 E1P 0.8690
167 D8Q 0.8690
168 F63 0.8689
169 TZM 0.8689
170 3UF 0.8687
171 58X 0.8686
172 5TO 0.8685
173 4TP 0.8684
174 L99 0.8680
175 PMV 0.8679
176 0FR 0.8677
177 1X4 0.8677
178 4Z9 0.8676
179 H4B 0.8675
180 GLY GLY GLY 0.8675
181 HC4 0.8674
182 LO1 0.8668
183 LLH 0.8663
184 VC3 0.8660
185 3XH 0.8658
186 M3L 0.8655
187 MRU 0.8652
188 1FD 0.8651
189 SYE 0.8650
190 CIR 0.8648
191 14W 0.8643
192 L15 0.8643
193 HX4 0.8643
194 80G 0.8640
195 GVY 0.8636
196 5SJ 0.8633
197 RPN 0.8633
198 4Z3 0.8631
199 UA5 0.8629
200 F02 0.8625
201 T1N 0.8624
202 EGR 0.8618
203 3IB 0.8617
204 OA1 0.8614
205 7VP 0.8609
206 6L6 0.8608
207 1EB 0.8605
208 LTT 0.8603
209 DTR 0.8593
210 EUH 0.8589
211 RVE 0.8579
212 M1T 0.8575
213 MF3 0.8572
214 GT4 0.8568
215 JZA 0.8566
216 OTR 0.8566
217 DTY 0.8566
218 7OD 0.8563
219 SWX 0.8550
220 BSA 0.8549
221 A98 0.8548
222 DZA 0.8548
223 7AP 0.8546
224 ZEA 0.8542
225 4G2 0.8540
226 PUW 0.8537
227 1H1 0.8531
228 ZZU 0.8530
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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