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Receptor
PDB id Resolution Class Description Source Keywords
2PUJ 1.57 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF THE S112A/H265A DOUBLE MUTANT OF A C-C BPHD FROM BURKHOLDERIA XENOVORANS LB400, IN COMPLEX WITH ITS UBSTRATE HOPDA BURKHOLDERIA XENOVORANS C-C BOND HYDROLASE HYDROLASE STRUCTURAL GENOMICS
Ref.: THE TAUTOMERIC HALF-REACTION OF BPHD, A C-C BOND HY KINETIC AND STRUCTURAL EVIDENCE SUPPORTING A KEY RO HISTIDINE 265 OF THE CATALYTIC TRIAD. J.BIOL.CHEM. V. 282 19894 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HPZ A:289;
Valid;
none;
submit data
218.205 C12 H10 O4 c1ccc...
MLI A:288;
Invalid;
none;
submit data
102.046 C3 H2 O4 C(C(=...
NA A:287;
Invalid;
none;
submit data
22.99 Na [Na+]
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 Kd = 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
Ligand no: 1; Ligand: HPZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HPZ 1 1
2 HPX 1 1
3 C1E 0.469388 0.863636
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: 113
This union binding pocket(no: 1) in the query (biounit: 2rhw.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 2PEL LBT 1.69492
2 4GNC ASO 1.76678
3 3G3N TC8 1.76678
4 2HK1 FUD 2.12014
5 4UP4 NDG 2.12014
6 4UP4 NAG 2.12014
7 2WPW ACO 2.12014
8 1VBJ CIT 2.13523
9 5MOB A8S 2.15517
10 1GXS DKA 2.53165
11 2DC1 CIT 2.54237
12 4J25 OGA 2.62009
13 3P9T TCL 2.73973
14 5AOA PPI 2.7972
15 2Z49 AMG 2.82686
16 2Z48 A2G 2.82686
17 2Z48 NGA 2.82686
18 3ZGJ RMN 2.82686
19 4QDI UDP 2.82686
20 3IVM ZPR 2.82686
21 3K8D KDO 3.0303
22 1WHT BZS 3.26797
23 1GT6 OLA 3.34572
24 2I6U NVA 3.53357
25 1H5S TMP 3.53357
26 5E9H MLI 3.53357
27 5KD8 TNR 3.53357
28 1OW4 2AN 3.87597
29 2HJR CIT 3.96341
30 1OYF MHN 4.13223
31 6CGN DA 4.24028
32 5CXX FER 4.24028
33 4JUI EGR 4.24028
34 5E70 RCD 4.24028
35 2VHA GLU 4.24028
36 1LFW AEP 4.24028
37 1EB9 HBA 4.58015
38 6IKG MET ALA ALA 4.59364
39 5HC0 NPO 4.59364
40 3TLC 7MD 4.59364
41 5GWE GWM 4.59364
42 2BF6 SIA 4.59364
43 4DE3 DN8 4.94297
44 1O5O U5P 4.97738
45 2P3V SRT 5.07812
46 4DS8 A8S 5.26316
47 2W8Q SIN 5.30035
48 5CDH TLA 5.30035
49 2QQC AG2 5.35714
50 5N18 8HZ 5.50459
51 4CIB 7UZ 5.65371
52 3DUV KDO 5.65371
53 4NV7 COA 5.65371
54 1XVB BHL BHL 5.65371
55 5YAS FAC 5.83658
56 3B9Z CO2 5.92783
57 1WB4 SXX 6.00707
58 2OAT PFM 6.00707
59 4FGC PQ0 6.06061
60 3AB4 THR 6.17978
61 1VCO GLN 6.18182
62 2V57 PRL 6.31579
63 4WGF HX2 6.34146
64 3AVR OGA 6.36042
65 5LX9 OLB 6.71378
66 2GBB CIT 7.05128
67 1OFZ FUC 7.06714
68 2HU5 GLY PHE 7.42049
69 1VMK GUN 7.42049
70 4NEC SAH 7.57576
71 2NV2 GLN 7.77385
72 4XDA RIB 7.77385
73 5ZRR 9J3 7.92453
74 1C7R PA5 8.48057
75 2Q8G AZX 8.48057
76 3T5M AMP 8.63095
77 2ZL4 ALA ALA ALA ALA 8.67347
78 1B4N GUA 8.83392
79 1WAP TRP 9.33333
80 1SJD NPG 9.51087
81 3BRN SRO 9.55414
82 2WKW W22 9.89399
83 6F9G PUT 10.9541
84 5EXA 5SO 11.3043
85 5W7B MYR 12.0567
86 4RJD TFP 12.1212
87 1HBK COA 12.3596
88 5OSW DIU 12.3675
89 4OB6 S2T 12.7208
90 5JIB OIA 12.7208
91 5XH2 NPO 12.9771
92 4F4S EFO 13.1579
93 4ZU3 4SD 13.2159
94 5NC9 8SZ 13.3603
95 1NU4 MLA 13.4021
96 4G8R 96P 15.1943
97 4OFG PCG 15.2778
98 2WTN FER 15.5378
99 1JT2 FER 17.5373
100 4CCW VKC 17.6678
101 1Y7I SAL 18.0212
102 5ZUN 9JX 18.7279
103 1WM1 PTB 19.0813
104 4OIC A8S 23.1884
105 3QM1 ZYC 25.283
106 5NNT DPV 27.027
107 4G9E C4L 36.2007
108 3HSS MLA 37.4558
109 4UHF BUA 38.6525
110 1A8S PPI 38.8278
111 1A8U BEZ 40.7942
112 1XRO LEU 40.9894
113 2OCI TYC 44.8819
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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