Receptor
PDB id Resolution Class Description Source Keywords
4XBY 2.3 Å EC: 3.3.2.8 CRYSTAL STRUCTURE OF THE L74F/M78V/I80V/L114F MUTANT OF LEH WITH CYCLOPENTENE OXIDE RHODOCOCCUS ERYTHROPOLIS EPOXIDE HYDROLASE HYDROLASE
Ref.: RESHAPING AN ENZYME BINDING POCKET FOR ENHANCED AND STEREOSELECTIVITY: USE OF SMALLEST AMINO ACID ALPHA DIRECTED EVOLUTION ANGEW.CHEM.INT.ED.ENGL. V. 54 12410 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3ZS B:201;
A:201;
D:201;
C:201;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
84.116 C5 H8 O C1C[C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NWW 1.2 Å EC: 3.3.2.8 LIMONENE-1,2-EPOXIDE HYDROLASE RHODOCOCCUS ERYTHROPOLIS EPOXIDE HYDROLASE HYDROLASE
Ref.: STRUCTURE OF RHODOCOCCUS ERYTHROPOLIS LIMONENE-1,2-HYDROLASE REVEALS A NOVEL ACTIVE SITE EMBO J. V. 22 2583 2003
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4XBY - 3ZS C5 H8 O C1C[C@@H]2....
2 5YNG - 3ZS C5 H8 O C1C[C@@H]2....
3 1NWW - HPN C7 H15 N O CCCCCCC(=O....
4 4XBT - 3ZQ C6 H12 O2 C1CC[C@@H]....
5 5YQT - 3ZS C5 H8 O C1C[C@@H]2....
6 1NU3 - VPR C8 H17 N O CCCC(CCC)C....
7 4XDV - 40O C6 H12 O2 C1CC[C@H](....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4XBY - 3ZS C5 H8 O C1C[C@@H]2....
2 5YNG - 3ZS C5 H8 O C1C[C@@H]2....
3 1NWW - HPN C7 H15 N O CCCCCCC(=O....
4 4XBT - 3ZQ C6 H12 O2 C1CC[C@@H]....
5 5YQT - 3ZS C5 H8 O C1C[C@@H]2....
6 1NU3 - VPR C8 H17 N O CCCC(CCC)C....
7 4XDV - 40O C6 H12 O2 C1CC[C@H](....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4XBY - 3ZS C5 H8 O C1C[C@@H]2....
2 5YNG - 3ZS C5 H8 O C1C[C@@H]2....
3 1NWW - HPN C7 H15 N O CCCCCCC(=O....
4 4XBT - 3ZQ C6 H12 O2 C1CC[C@@H]....
5 5YQT - 3ZS C5 H8 O C1C[C@@H]2....
6 1NU3 - VPR C8 H17 N O CCCC(CCC)C....
7 4XDV - 40O C6 H12 O2 C1CC[C@H](....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3ZS; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3ZS 1 1
2 7EX 0.625 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: 3ZS; Similar ligands found: 290
No: Ligand Similarity coefficient
1 6SP 0.9916
2 OXL 0.9913
3 3TR 0.9874
4 BAQ 0.9865
5 OXM 0.9839
6 0PY 0.9834
7 P1R 0.9830
8 2AI 0.9828
9 HOW 0.9821
10 BNZ 0.9818
11 GBL 0.9811
12 PHZ 0.9765
13 MR3 0.9765
14 B20 0.9756
15 OXD 0.9753
16 PYR 0.9752
17 1MZ 0.9745
18 2MZ 0.9738
19 5MP 0.9721
20 AMT 0.9719
21 3MT 0.9718
22 1CB 0.9707
23 4MZ 0.9707
24 3OH 0.9701
25 TRI 0.9682
26 IMD 0.9669
27 A2Q 0.9663
28 2IM 0.9644
29 HUH 0.9642
30 PZO 0.9639
31 LAC 0.9636
32 LGA 0.9634
33 9PO 0.9618
34 GOA 0.9613
35 2AP 0.9607
36 MZY 0.9603
37 FAH 0.9596
38 IPH 0.9588
39 HVK 0.9587
40 5KX 0.9587
41 HRZ 0.9582
42 HGY 0.9573
43 3AP 0.9569
44 CYH 0.9561
45 CXL 0.9561
46 4AP 0.9551
47 HAI 0.9551
48 JZ6 0.9541
49 ALA 0.9535
50 DAL 0.9530
51 MBN 0.9524
52 2OP 0.9522
53 WOT 0.9515
54 GLY 0.9509
55 ETF 0.9504
56 GOL 0.9500
57 ATQ 0.9497
58 GLV 0.9486
59 HYN 0.9475
60 NIE 0.9472
61 PYM 0.9471
62 PPI 0.9455
63 HSL 0.9448
64 L60 0.9430
65 MB3 0.9425
66 V1L 0.9419
67 ES3 0.9414
68 NAK 0.9413
69 BUO 0.9395
70 AKR 0.9390
71 BYZ 0.9388
72 HAE 0.9385
73 4AX 0.9383
74 F50 0.9383
75 AGU 0.9379
76 XIX 0.9378
77 8CL 0.9370
78 DMI 0.9368
79 NIS 0.9365
80 NHY 0.9359
81 F3V 0.9359
82 MZ0 0.9358
83 HBR 0.9354
84 GXE 0.9353
85 R3W 0.9347
86 MGX 0.9346
87 HBS 0.9333
88 5Y9 0.9333
89 PIH 0.9326
90 XAP 0.9324
91 KSW 0.9322
92 HHN 0.9322
93 BAL 0.9320
94 1AC 0.9319
95 ALQ 0.9318
96 AOA 0.9314
97 HLT 0.9313
98 2KT 0.9308
99 HIU 0.9298
100 HVB 0.9289
101 TTO 0.9285
102 MMZ 0.9279
103 93B 0.9275
104 PYZ 0.9268
105 CEJ 0.9267
106 DTI 0.9265
107 TAY 0.9260
108 HGW 0.9256
109 NMU 0.9254
110 DSN 0.9244
111 DGY 0.9241
112 GXV 0.9231
113 24T 0.9218
114 PRI 0.9218
115 HPY 0.9199
116 BU4 0.9195
117 DXX 0.9191
118 HUI 0.9189
119 MLI 0.9183
120 3GR 0.9177
121 SER 0.9169
122 25T 0.9168
123 NVI 0.9166
124 280 0.9149
125 2A3 0.9147
126 MEU 0.9146
127 PXO 0.9145
128 RP7 0.9143
129 03W 0.9135
130 61G 0.9110
131 DMG 0.9106
132 BVG 0.9104
133 BUQ 0.9098
134 H3M 0.9097
135 MMU 0.9095
136 CYS 0.9088
137 SAR 0.9087
138 SMB 0.9087
139 2EZ 0.9077
140 KG7 0.9068
141 3PY 0.9068
142 26D 0.9067
143 DUC 0.9063
144 DE2 0.9061
145 TSZ 0.9060
146 PPF 0.9058
147 1DH 0.9050
148 2HA 0.9047
149 2A1 0.9047
150 MLA 0.9043
151 4XX 0.9042
152 4DX 0.9038
153 BUA 0.9037
154 ALF 0.9019
155 FJO 0.9018
156 A3B 0.9016
157 BVC 0.9016
158 TF4 0.9010
159 E60 0.9008
160 3ZQ 0.9002
161 URA 0.9000
162 9A4 0.8993
163 CAQ 0.8988
164 2RA 0.8983
165 2HP 0.8980
166 PCR 0.8978
167 SYN 0.8973
168 MLM 0.8970
169 NCM 0.8970
170 HV2 0.8970
171 TMO 0.8967
172 40O 0.8965
173 HSW 0.8957
174 L89 0.8957
175 8LG 0.8956
176 HQE 0.8954
177 HGQ 0.8953
178 ABA 0.8952
179 39J 0.8949
180 25R 0.8949
181 FP2 0.8948
182 CNH 0.8948
183 CHT 0.8944
184 92Z 0.8939
185 76X 0.8938
186 LG4 0.8936
187 ICC 0.8933
188 ATO 0.8931
189 LG3 0.8929
190 3HL 0.8928
191 BXA 0.8928
192 1AN 0.8921
193 J3K 0.8919
194 PXY 0.8919
195 2HE 0.8912
196 4CH 0.8912
197 BEW 0.8912
198 4HS 0.8911
199 2AF 0.8910
200 93Q 0.8909
201 DA1 0.8907
202 ECE 0.8905
203 4JN 0.8903
204 CYT 0.8902
205 HHQ 0.8900
206 C5J 0.8897
207 HVQ 0.8895
208 B3R 0.8894
209 C2N 0.8894
210 282 0.8893
211 PLQ 0.8890
212 3HR 0.8888
213 DBB 0.8886
214 DCY 0.8884
215 AAE 0.8881
216 BRP 0.8879
217 BML 0.8878
218 CRS 0.8877
219 4JU 0.8877
220 2MH 0.8877
221 192 0.8874
222 FPN 0.8874
223 3CL 0.8872
224 TMT 0.8869
225 IOL 0.8864
226 EGD 0.8862
227 RCO 0.8854
228 285 0.8851
229 8GF 0.8851
230 TMZ 0.8844
231 3CH 0.8843
232 IDH 0.8840
233 938 0.8838
234 KIV 0.8838
235 OXE 0.8835
236 HEW 0.8827
237 VSO 0.8824
238 APY 0.8817
239 THR 0.8814
240 LG5 0.8808
241 VAL 0.8806
242 BUB 0.8803
243 CIG 0.8798
244 BVF 0.8797
245 TAN 0.8784
246 PRO 0.8780
247 278 0.8777
248 FPO 0.8775
249 ABN 0.8773
250 AKB 0.8764
251 NBE 0.8764
252 1MR 0.8761
253 TFB 0.8760
254 TBU 0.8757
255 TB0 0.8742
256 RSF 0.8742
257 HTS 0.8740
258 ALO 0.8739
259 HBX 0.8737
260 6X8 0.8736
261 9CL 0.8733
262 M3T 0.8731
263 2CH 0.8730
264 TAU 0.8724
265 BF4 0.8714
266 PO4 0.8711
267 FPI 0.8710
268 PYJ 0.8708
269 ACT 0.8701
270 284 0.8694
271 ACM 0.8692
272 BAE 0.8686
273 FMS 0.8680
274 PY7 0.8679
275 4H2 0.8673
276 1BP 0.8655
277 MMQ 0.8644
278 FOA 0.8640
279 SEY 0.8625
280 IQ0 0.8618
281 CP2 0.8612
282 PRS 0.8606
283 DPR 0.8605
284 P2D 0.8600
285 B24 0.8559
286 AF3 0.8559
287 CP 0.8554
288 SSN 0.8552
289 ETM 0.8544
290 POA 0.8532
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NWW; Ligand: HPN; 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: 1nww.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NWW; Ligand: HPN; 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: 1nww.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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