Receptor
PDB id Resolution Class Description Source Keywords
3V1N 1.59 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF THE H265Q MUTANT OF A C-C HYDROLASE, BP BURKHOLDERIA XENOVORANS LB400, AFTER EXPOSURE TO ITS SUBSTR BURKHOLDERIA XENOVORANS C-C BOND HYDROLASE ALPHA/BETA HYDROLASE FOLD BPHD ALPHA/BHYDROLASE PCB DEGRADATION META CLEAVAGE PRODUCT HYDROLASEHYDROLASE 2-HYDROXY-6-OXO-6-PHENYL-HEXA-2 4-DIENOATE HYDRHYDROLASE
Ref.: IDENTIFICATION OF AN ACYL-ENZYME INTERMEDIATE IN A META-CLEAVAGE PRODUCT HYDROLASE REVEALS THE VERSATI THE CATALYTIC TRIAD. J.AM.CHEM.SOC. V. 134 4615 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:288;
Invalid;
none;
submit data
122.121 C7 H6 O2 c1ccc...
HPK A:289;
Valid;
none;
submit data
217.197 C12 H9 O4 c1ccc...
MLA A:287;
Invalid;
none;
submit data
104.061 C3 H4 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2RHW 1.57 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF THE S112A MUTANT OF A C-C HYDROLASE, BP BURKHOLDERIA XENOVORANS LB400, IN COMPLEX WITH 3,10-DI-FLUO BURKHOLDERIA XENOVORANS C-C BOND HYDROLASE HYDROLASE AROMATIC HYDROCARBONS CATABOL
Ref.: THE MOLECULAR BASIS FOR INHIBITION OF BPHD, A C-C B HYDROLASE INVOLVED IN POLYCHLORINATED BIPHENYLS DEG LARGE 3-SUBSTITUENTS PREVENT TAUTOMERIZATION. J.BIOL.CHEM. V. 282 36377 2007
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3V1M - HPK C12 H9 O4 c1ccc(cc1)....
2 3V1K - MLA C3 H4 O4 C(C(=O)O)C....
3 2PUH - HPK C12 H9 O4 c1ccc(cc1)....
4 2PUJ - HPZ C12 H10 O4 c1ccc(cc1)....
5 2RHW - C0E C12 H8 F2 O4 c1cc(ccc1C....
6 2RHT - C1E C12 H9 Cl O4 c1ccc(cc1)....
7 3V1N - HPK C12 H9 O4 c1ccc(cc1)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3V1M - HPK C12 H9 O4 c1ccc(cc1)....
2 3V1K - MLA C3 H4 O4 C(C(=O)O)C....
3 2PUH - HPK C12 H9 O4 c1ccc(cc1)....
4 2PUJ - HPZ C12 H10 O4 c1ccc(cc1)....
5 2RHW - C0E C12 H8 F2 O4 c1cc(ccc1C....
6 2RHT - C1E C12 H9 Cl O4 c1ccc(cc1)....
7 3V1N - HPK C12 H9 O4 c1ccc(cc1)....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LXI - 22J C12 H8 F2 O4 c1ccc(c(c1....
2 4LYE - HPK C12 H9 O4 c1ccc(cc1)....
3 4LXH - C1E C12 H9 Cl O4 c1ccc(cc1)....
4 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
5 5JZS ic50 = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
6 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
7 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
8 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
9 3V1M - HPK C12 H9 O4 c1ccc(cc1)....
10 3V1K - MLA C3 H4 O4 C(C(=O)O)C....
11 2PUH - HPK C12 H9 O4 c1ccc(cc1)....
12 2PUJ - HPZ C12 H10 O4 c1ccc(cc1)....
13 2RHW - C0E C12 H8 F2 O4 c1cc(ccc1C....
14 2RHT - C1E C12 H9 Cl O4 c1ccc(cc1)....
15 3V1N - HPK C12 H9 O4 c1ccc(cc1)....
16 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
17 1UK6 - PPI C3 H6 O2 CCC(=O)O
18 1UKA - SMB C5 H10 O2 CC[C@H](C)....
19 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
20 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
21 1UK7 - BUA C4 H8 O2 CCCC(=O)O
22 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HPK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HPK 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: HPK; Similar ligands found: 295
No: Ligand Similarity coefficient
1 HPZ 0.9994
2 SZA 0.9471
3 22J 0.9413
4 FTK 0.9390
5 0QA 0.9365
6 C1E 0.9353
7 BZM 0.9343
8 HPX 0.9332
9 4Z0 0.9318
10 00G 0.9303
11 K0G 0.9269
12 C0V 0.9267
13 C0E 0.9237
14 BSA 0.9235
15 CT0 0.9204
16 RKY 0.9185
17 BP5 0.9185
18 S0B 0.9173
19 IPJ 0.9163
20 8CV 0.9158
21 PB2 0.9148
22 BXS 0.9146
23 0OM 0.9146
24 BSU 0.9141
25 HTK 0.9121
26 TPM 0.9119
27 49G 0.9119
28 0QX 0.9112
29 F91 0.9102
30 ESJ 0.9101
31 SE5 0.9098
32 OGY 0.9098
33 D9Q 0.9086
34 JVB 0.9068
35 LFK 0.9063
36 N08 0.9060
37 D26 0.9060
38 N0H 0.9060
39 LJ1 0.9058
40 N18 0.9054
41 RDV 0.9053
42 245 0.9047
43 IJ6 0.9045
44 D25 0.9041
45 5TO 0.9032
46 KPV 0.9022
47 CIU 0.9014
48 EX7 0.9014
49 49Z 0.9009
50 83D 0.9006
51 S0A 0.9006
52 2L1 0.9004
53 WA1 0.9003
54 9RK 0.9002
55 IAG 0.8997
56 GHQ 0.8994
57 ZTW 0.8991
58 MKN 0.8980
59 ZE7 0.8974
60 PIT 0.8973
61 20P 0.8973
62 6IP 0.8968
63 G2V 0.8967
64 LJ5 0.8964
65 5ER 0.8963
66 LJ2 0.8953
67 PZX 0.8952
68 OX3 0.8952
69 1Q2 0.8950
70 TEF 0.8950
71 SVG 0.8949
72 1PB 0.8946
73 F41 0.8945
74 HDI 0.8944
75 FZ3 0.8942
76 IW4 0.8937
77 Q86 0.8936
78 OA5 0.8936
79 S8P 0.8927
80 NRG 0.8925
81 STL 0.8923
82 RE2 0.8923
83 SJR 0.8919
84 N5B 0.8917
85 BVB 0.8915
86 0QR 0.8914
87 NAL 0.8912
88 4VC 0.8909
89 D53 0.8908
90 QTK 0.8905
91 JBB 0.8903
92 0V7 0.8902
93 REG 0.8901
94 OLU 0.8897
95 PHQ ALA 0.8893
96 2OX 0.8891
97 C4F 0.8887
98 JF5 0.8886
99 BFL 0.8885
100 6H2 0.8884
101 9JT 0.8883
102 HPF 0.8882
103 68C 0.8880
104 109 0.8876
105 UV4 0.8875
106 DIH 0.8872
107 IPL 0.8872
108 B5A 0.8872
109 Z3R 0.8870
110 6C5 0.8869
111 JOT 0.8867
112 11X 0.8864
113 3CX 0.8864
114 IEE 0.8861
115 ZUF 0.8860
116 35K 0.8855
117 SFY 0.8854
118 6NF 0.8852
119 F5N 0.8852
120 IJ1 0.8848
121 6C8 0.8846
122 3K1 0.8845
123 6FR 0.8842
124 IW3 0.8839
125 RF2 0.8839
126 9OD 0.8839
127 0ON 0.8837
128 1R5 0.8836
129 OJD 0.8832
130 JP8 0.8831
131 ZEA 0.8829
132 IJ4 0.8828
133 VGV 0.8827
134 JON 0.8826
135 68B 0.8824
136 WA2 0.8823
137 HRG 0.8822
138 0MB 0.8820
139 IW5 0.8820
140 P4T 0.8818
141 NFZ 0.8817
142 CWP 0.8816
143 5R9 0.8815
144 246 0.8813
145 397 0.8813
146 STV 0.8810
147 S45 0.8809
148 MFY 0.8809
149 EEY 0.8805
150 3NM 0.8804
151 41L 0.8798
152 L02 0.8798
153 0H9 0.8793
154 7ZO 0.8792
155 135 0.8788
156 NC4 0.8785
157 HJ1 0.8785
158 GJG 0.8784
159 4TX 0.8784
160 39R 0.8780
161 HL6 0.8779
162 DZ3 0.8773
163 3G3 0.8771
164 FIP 0.8771
165 9EG 0.8768
166 1UA 0.8768
167 JTE 0.8767
168 SYD 0.8767
169 23M 0.8767
170 0XR 0.8762
171 JCQ 0.8762
172 JTK 0.8757
173 C4E 0.8753
174 JP5 0.8753
175 A06 0.8751
176 7KE 0.8746
177 2JP 0.8745
178 M25 0.8740
179 5V0 0.8739
180 WCU 0.8736
181 TFQ 0.8735
182 DTB 0.8735
183 JL7 0.8734
184 0OP 0.8732
185 HAR 0.8732
186 27K 0.8730
187 TVC 0.8729
188 CBE 0.8728
189 0V8 0.8726
190 2L2 0.8723
191 MQR 0.8721
192 H50 0.8715
193 HHB 0.8714
194 6XR 0.8713
195 3S9 0.8711
196 M5A 0.8711
197 1KJ 0.8710
198 0X2 0.8710
199 5EZ 0.8710
200 8CC 0.8709
201 856 0.8708
202 J3B 0.8707
203 K3T 0.8704
204 4CN 0.8702
205 KAP 0.8701
206 5M2 0.8699
207 N9M 0.8698
208 HAU 0.8697
209 FLP 0.8697
210 RPI 0.8697
211 AX5 0.8696
212 4BX 0.8695
213 4FC 0.8694
214 J2N 0.8694
215 ZEZ 0.8693
216 7HV 0.8692
217 120 0.8692
218 8EU 0.8690
219 OH4 0.8690
220 TID 0.8689
221 KLS 0.8686
222 BMZ 0.8685
223 AX6 0.8684
224 B7U 0.8679
225 ALY 0.8678
226 2WP 0.8677
227 6P3 0.8677
228 WW3 0.8675
229 RB7 0.8675
230 GW9 0.8674
231 Y27 0.8673
232 47X 0.8668
233 ZYC 0.8666
234 0NJ 0.8665
235 E6Q 0.8665
236 GB2 0.8665
237 5HG 0.8660
238 4ZW 0.8660
239 1Q1 0.8655
240 D2S 0.8652
241 WDW 0.8651
242 LR2 0.8650
243 833 0.8649
244 G3P IDM 0.8648
245 08D 0.8646
246 531 0.8646
247 HJD 0.8645
248 MYT 0.8644
249 IGP 0.8643
250 F63 0.8643
251 KWK 0.8638
252 EEK 0.8637
253 5VU 0.8637
254 TVZ 0.8635
255 F7L 0.8634
256 M62 0.8634
257 0LA 0.8627
258 J1K 0.8624
259 B15 0.8623
260 1OT 0.8619
261 D4G 0.8619
262 801 0.8619
263 7EH 0.8618
264 1EB 0.8618
265 LIT 0.8615
266 BGK 0.8615
267 NK5 0.8610
268 D8W 0.8606
269 DNN 0.8606
270 BTN 0.8604
271 GGG 0.8603
272 LPA 0.8603
273 M29 0.8602
274 AD6 0.8599
275 A26 0.8598
276 H6P 0.8597
277 KU1 0.8596
278 DES 0.8593
279 4P9 0.8592
280 2P3 0.8586
281 CMZ 0.8583
282 CR4 0.8582
283 WF4 0.8580
284 72D 0.8578
285 5NR 0.8573
286 EES 0.8572
287 5TT 0.8567
288 U55 0.8565
289 0B3 0.8557
290 4ZF 0.8555
291 NHP 0.8555
292 124 0.8546
293 KEK 0.8526
294 PMM 0.8511
295 7G2 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2RHW; Ligand: C0E; 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: 2rhw.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2RHW; Ligand: C0E; 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: 2rhw.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2RHW; Ligand: C0E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2rhw.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2RHW; Ligand: C0E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2rhw.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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