Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HPN A:900;
B:1900;
 Valid;
Valid;
 none;
none;
 submit data
129.2 C7 H15 N O CCCCC...
MES A:901;
 Invalid;
 none;
 submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
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: HPN; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 HPN 1 1
2 KQY 0.518519 0.666667
3 KJ1 0.512821 0.735294
4 BMD 0.478261 0.76
Similar Ligands (3D)
Ligand no: 1; Ligand: HPN; Similar ligands found: 239
No: Ligand Similarity coefficient
1 AG2 0.9931
2 N6C 0.9917
3 SHV 0.9839
4 MHN 0.9806
5 ACA 0.9733
6 HTX 0.9646
7 ONH 0.9603
8 6XA 0.9593
9 LYS 0.9586
10 PG0 0.9568
11 6NA 0.9566
12 ORN 0.9565
13 MLZ 0.9553
14 16D 0.9546
15 5XA 0.9525
16 HE4 0.9514
17 BHL 0.9491
18 BHL BHL 0.9491
19 OCA 0.9489
20 OCT 0.9474
21 VKC 0.9469
22 LYN 0.9462
23 CCU 0.9461
24 650 0.9438
25 0L1 0.9422
26 GLU 0.9413
27 MET 0.9394
28 AE3 0.9385
29 PG3 0.9380
30 011 0.9379
31 UN1 0.9374
32 DAV 0.9373
33 SHO 0.9371
34 GP9 0.9368
35 3OL 0.9353
36 OYA 0.9349
37 9J3 0.9340
38 NSD 0.9340
39 7C3 0.9333
40 OGA 0.9322
41 GPJ 0.9320
42 NLE 0.9318
43 GLN 0.9317
44 7BC 0.9303
45 3OM 0.9302
46 AKG 0.9291
47 BHH 0.9289
48 NF3 0.9275
49 OC9 0.9269
50 0VT 0.9263
51 SLZ 0.9260
52 DLY 0.9256
53 ONL 0.9236
54 MED 0.9236
55 GUA 0.9234
56 OKG 0.9223
57 13P 0.9222
58 MPJ 0.9204
59 GLY GLY 0.9200
60 URP 0.9196
61 ENW 0.9192
62 B3M 0.9190
63 GPF 0.9188
64 BNF 0.9181
65 7XA 0.9178
66 DGN 0.9178
67 PGH 0.9176
68 SSB 0.9173
69 LUQ 0.9173
70 KMT 0.9165
71 ZGL 0.9164
72 9X6 0.9158
73 OEG 0.9155
74 S8V 0.9153
75 OOG 0.9147
76 AHN 0.9144
77 266 0.9142
78 7OD 0.9140
79 49F 0.9140
80 MSE 0.9135
81 G3H 0.9130
82 DGL 0.9129
83 HE2 0.9127
84 64Z 0.9125
85 1SH 0.9117
86 3HG 0.9116
87 HP6 0.9115
88 4LR 0.9111
89 3YP 0.9108
90 KMH 0.9105
91 PRA 0.9101
92 2CO 0.9099
93 DZA 0.9093
94 7UC 0.9090
95 DIR 0.9082
96 LTL 0.9082
97 2IT 0.9081
98 CUW 0.9074
99 G3P 0.9073
100 EOU 0.9067
101 ODI 0.9065
102 URO 0.9064
103 IXW 0.9061
104 SPD 0.9061
105 NWH 0.9053
106 TEG 0.9052
107 CCD 0.9050
108 2FM 0.9044
109 PML 0.9039
110 AT3 0.9039
111 GVA 0.9035
112 268 0.9035
113 3PG 0.9033
114 K6V 0.9029
115 1GP 0.9028
116 8SZ 0.9017
117 YIV 0.9016
118 DHM 0.9016
119 NMH 0.9014
120 2HG 0.9013
121 M1T 0.9013
122 NTU 0.9010
123 GGL 0.9010
124 O45 0.9006
125 DIA 0.9002
126 SME 0.8997
127 FOM 0.8995
128 PBN 0.8990
129 IP8 0.8984
130 S2G 0.8981
131 4TB 0.8980
132 264 0.8978
133 TCA 0.8976
134 AJ3 0.8976
135 1CO 0.8975
136 HGA 0.8971
137 X1R 0.8969
138 O8Y 0.8966
139 KNA 0.8966
140 HPL 0.8959
141 SIN 0.8957
142 NYL 0.8955
143 3H2 0.8950
144 ARG 0.8947
145 PC 0.8946
146 GRQ 0.8946
147 3S5 0.8946
148 SSC 0.8945
149 Q9Z 0.8945
150 9GB 0.8940
151 DAR 0.8936
152 HSO 0.8936
153 1KA 0.8927
154 LT1 0.8923
155 8AC 0.8920
156 HIS 0.8918
157 FXY 0.8915
158 R9M 0.8915
159 1HS 0.8914
160 KPC 0.8913
161 MEQ 0.8911
162 HL5 0.8910
163 NM3 0.8909
164 3LR 0.8901
165 152 0.8893
166 9ON 0.8892
167 XIZ 0.8890
168 11C 0.8889
169 MHO 0.8887
170 HPO 0.8882
171 RTK 0.8881
172 NM2 0.8872
173 CCE 0.8872
174 I38 0.8871
175 DE5 0.8869
176 ENV 0.8869
177 CLT 0.8868
178 HIC 0.8867
179 HBU 0.8865
180 SSN 0.8860
181 EXY 0.8860
182 PHE 0.8854
183 PBA 0.8850
184 PO6 0.8844
185 CXP 0.8837
186 1N5 0.8836
187 CHH 0.8833
188 HCI 0.8825
189 D10 0.8824
190 E4P 0.8809
191 CYX 0.8801
192 MEV 0.8800
193 N8C 0.8797
194 1H1 0.8793
195 DHI 0.8793
196 CIR 0.8790
197 GGB 0.8780
198 AL0 0.8775
199 MF3 0.8775
200 XRG 0.8773
201 B3U 0.8771
202 TIU 0.8761
203 HL4 0.8749
204 HC4 0.8747
205 B40 0.8733
206 NOT 0.8725
207 GVM 0.8716
208 MAH 0.8711
209 GLY GLY GLY 0.8708
210 FK8 0.8703
211 1X4 0.8703
212 AMH 0.8700
213 258 0.8700
214 6HN 0.8698
215 PEA 0.8697
216 MLY 0.8695
217 NPI 0.8688
218 HSM 0.8682
219 N4B 0.8682
220 PRO GLY 0.8674
221 DXP 0.8670
222 8EW 0.8668
223 RNT 0.8663
224 IVL 0.8662
225 DKA 0.8656
226 DHH 0.8643
227 TIH 0.8640
228 NNH 0.8637
229 JX7 0.8636
230 E79 0.8635
231 ACH 0.8629
232 P80 0.8624
233 P81 0.8623
234 N9J 0.8621
235 ILO 0.8620
236 CPZ 0.8615
237 LPA 0.8603
238 9J6 0.8576
239 MES 0.8548
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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