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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
Ligand no: 1; Ligand: HPN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HPN 1 1
2 BMD 0.478261 0.76
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: 228
This union binding pocket(no: 1) in the query (biounit: 1nww.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5OO5 UUA None
2 2D6M LBT None
3 6BU0 IHP None
4 4REI 3MV None
5 4WG0 CHD None
6 2NNQ T4B None
7 3KP6 SAL None
8 2HZQ STR None
9 1C1L GAL BGC None
10 2X32 OTP None
11 3D72 FAD None
12 3IS2 FAD None
13 4PSB GA3 None
14 2ALG DAO None
15 5DX3 EST None
16 2A4W BLM None
17 5ZM4 9FU None
18 5DXG EST None
19 3SAO NKN None
20 5ZM4 AKG None
21 6EIZ FOH None
22 4MNS 2AX None
23 1BWO LPC None
24 5SVV FMN None
25 5YAK YOF None
26 3UU7 2OH None
27 2WQN ADP None
28 4UWJ MYA None
29 4UWJ 7L5 None
30 5TBM 79A None
31 3KFF XBT None
32 3KFF ZBT None
33 5D48 L96 None
34 2OVD DAO None
35 2P7Q GG6 None
36 3ZXE PGZ None
37 1MDC PLM None
38 2CM4 RCL 1.34228
39 1Z2P I3S 1.34228
40 1Z2P ACP 1.34228
41 4OCT AKG 2.01342
42 4NPL AKG 2.01342
43 4KP7 NAP 2.01342
44 4KP7 1UQ 2.01342
45 5EZ1 ICB 2.01342
46 4KYS VIB 2.01342
47 3WQQ NDP 2.01342
48 3WQQ IB3 2.01342
49 2Z3U CRR 2.01342
50 4XF6 ADP 2.01342
51 3VO1 FAD 2.01342
52 1Y2F WAI 2.15827
53 1Y0G 8PP 2.68456
54 3VV1 GAL FUC 2.68456
55 4JX1 CAH 2.68456
56 4JX1 CAM 2.68456
57 5KBE IPH 2.68456
58 5GLT BGC GAL NAG GAL 2.68456
59 1GUI BGC BGC BGC BGC BGC BGC 2.68456
60 5UR1 YY9 2.68456
61 1WW5 SGA BGC 2.68456
62 3U6W KIV 2.68456
63 5HCY 60D 2.71903
64 1ONI BEZ 2.89855
65 5FS0 5JC 3.3557
66 5DRB 5FJ 3.3557
67 2YG2 S1P 3.3557
68 2YG2 FLC 3.3557
69 3E2M E2M 3.3557
70 4RFM 3P6 3.3557
71 4IMO PWZ 3.3557
72 1OIJ AKG 3.3557
73 4WVW SLT 3.47222
74 3WUC GLC GAL 3.64964
75 2Z6C FMN 3.87597
76 3SCH TB6 4.02685
77 1ELI PYC 4.02685
78 3E85 BSU 4.02685
79 5HA0 LTD 4.02685
80 2PVN P63 4.02685
81 4M26 AKG 4.02685
82 4BFM ANP 4.02685
83 3PG7 PTY 4.02685
84 1EWF PC1 4.02685
85 1ZZ7 S0H 4.02685
86 4RDL FUC GAL NDG FUC 4.02685
87 4X6F 3XU 4.02685
88 1O9U ADZ 4.02685
89 5OPM DTP 4.02685
90 6AZQ C5J 4.02685
91 5JQ1 ZPF 4.13793
92 4J8T DOG 4.37956
93 5BVB DOG 4.54545
94 2VQ5 HBA 4.69799
95 5ANU 58T 4.69799
96 5TO8 7FM 4.69799
97 6B9R 2HE 4.69799
98 4N70 2HX 4.69799
99 1V0C KNC 4.69799
100 1V0C ACO 4.69799
101 6CAY ERG 4.69799
102 2VQ5 LDP 4.69799
103 6AC9 ANP 4.69799
104 1ZHX HC3 4.69799
105 1GT4 UNA 4.69799
106 5OSW DIU 4.69799
107 3NYC IAR 4.69799
108 3NYC FAD 4.69799
109 5IH9 6BF 4.69799
110 4DJA DLZ 4.69799
111 4DJA FAD 4.69799
112 1TW4 CHD 4.8
113 2AXR ABL 5.36913
114 3BRN SRO 5.36913
115 1Q79 3AT 5.36913
116 5O9W AKG 5.36913
117 4P7X YCP 5.36913
118 4P7X AKG 5.36913
119 1ITW ICT 5.36913
120 4CCN OGA 5.36913
121 4UBS DIF 5.36913
122 5IXG OTP 5.36913
123 3WUD GLC GAL 5.88235
124 5W0N UPU 6.04027
125 4LA7 A1O 6.04027
126 1Y9Q MED 6.04027
127 2YFO GAL 6.04027
128 2YFO GLA 6.04027
129 1QIN GIP 6.04027
130 2E56 MYR 6.25
131 1I7M PUT 6.71141
132 2ET1 GLV 6.71141
133 1DZK PRZ 6.71141
134 5TA6 79D 6.71141
135 1A0T SUC 6.71141
136 1OS7 AKG 6.71141
137 1OH2 SUC 6.71141
138 1YKD CMP 6.71141
139 4M69 ANP 6.71141
140 5USZ SKE 6.71141
141 1SR9 KIV 6.71141
142 5BU3 4W9 6.71141
143 2XN2 GLA 6.71141
144 2BOS GLA GAL GLC 7.35294
145 4D52 GXL 7.38255
146 4D4U FUC NDG GAL FUC 7.38255
147 4N7C AEF 7.38255
148 5NFB 8VT 7.38255
149 5XQW 8EU 7.38255
150 6FOF LAT 7.38255
151 4HIA FMN 7.38255
152 5K2M ADP 7.38255
153 6HDT BTN 7.5188
154 2IUW AKG 8.05369
155 3MTX PGT 8.05369
156 4M1U A2G MBG 8.05369
157 5XEG AKG 8.05369
158 2C29 NAP 8.05369
159 6BYM HC3 8.05369
160 1IS3 LAT 8.14815
161 1W6M GAL 8.20895
162 5FU3 BGC BGC BGC 8.49057
163 4MP8 MLI 8.72483
164 4MP8 NAD 8.72483
165 2YKL NLD 8.72483
166 4QCK ASD 8.72483
167 3VRV YSD 8.72483
168 3UER BTU 8.72483
169 3UER TUR 8.72483
170 4WOE ADP 9.39597
171 3PPM JG1 9.39597
172 2R0H CTO 9.39597
173 1WUB OTP 9.55056
174 1MID LAP 9.89011
175 4B1L FRU 10.0671
176 2XMY CDK 10.0671
177 2Q0D ATP 10.0671
178 2BPM 529 10.0671
179 3TFC PEP 10.0671
180 6GG9 FMN 10.0671
181 4JGP PYR 10.0671
182 1I82 BGC BGC 10.0671
183 4P42 PEE 10.0671
184 1KJ1 MAN 10.0917
185 5KWY C3S 10.7383
186 3G58 988 10.7383
187 5A6N U7E 11.4094
188 5KOD IAC 11.4094
189 4K7O EKZ 11.4094
190 2YNE NHW 12.0805
191 2YNE YNE 12.0805
192 5C03 AGS 12.0805
193 1DE6 RNS 12.0805
194 3NV3 GAL NAG MAN 12.3188
195 4RQL SNE 12.7517
196 4TWL ASC 12.7517
197 5ML3 DL3 13.4228
198 3DZ6 PUT 13.4228
199 5TUX ECH 13.4228
200 3STD MQ0 13.4228
201 1Z6K OAA 13.4228
202 5W97 CHD 13.6986
203 5ZCO CHD 13.6986
204 5Z84 CHD 13.6986
205 3RGA LSB 14.094
206 5UI2 EQ3 14.094
207 3RGA ILD 14.094
208 4FFG LBS 14.094
209 4QDF 30Q 14.094
210 2E9L OLA 14.094
211 2E9L BGC 14.094
212 2E9L PLM 14.094
213 5UR6 8KM 14.7651
214 4WVO 3UZ 14.7651
215 3VQ2 LP4 LP5 MYR DAO 14.7651
216 5GP0 GPP 15.4362
217 3V1S 0LH 15.4362
218 5LPZ ADP 16.1074
219 4OGQ 2WD 16.2162
220 4OGQ 7PH 16.2162
221 1ZEI CRS 16.9811
222 1OGX EQU 18.3206
223 1OGZ EQU 18.4
224 3VPD ANP 20.1342
225 3WV6 GAL BGC 22.8188
226 5HGR 45D 22.8188
227 4ZXA H8N 25.5034
228 4WUJ FMN 27.2109
Pocket No.: 2; Query (leader) PDB : 1NWW; Ligand: HPN; Similar sites found with APoc: 32
This union binding pocket(no: 2) in the query (biounit: 1nww.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1HBK MYR None
2 4IAW LIZ None
3 1X8D RNS None
4 1A78 TDG None
5 2HKA C3S None
6 2PR5 FMN None
7 4L3L 5FI 2.68456
8 3SQP 3J8 4.02685
9 3H2K BOG 4.69799
10 5N0O HSE 4.69799
11 1G42 CP2 4.69799
12 3EYA TDP 4.69799
13 4CCK OGA 5.36913
14 6BXI ANP 5.36913
15 4Y3O OGA 5.36913
16 4UCF GLA 5.36913
17 4AMF ACP 6.04027
18 1MH5 HAL 6.04027
19 2YIP YIO 6.52174
20 3FC2 IBI 6.71141
21 1ECM TSA 7.33945
22 4D52 GIV 7.38255
23 1XPK HMG 8.05369
24 1XPK CAA 8.05369
25 2XIB DFU 8.05369
26 1RZM PEP 8.72483
27 4A34 FUL 8.84354
28 5DEY 59T 9.39597
29 3F70 MLZ 10.0671
30 5VX5 FUC GAL NAG GAL BGC 11.4094
31 2CET PGI 16.1074
32 3EW2 BTN 20.7407
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