Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C0E A:288;
 Valid;
 none;
 submit data
254.186 C12 H8 F2 O4 c1cc(...
MLI A:2;
A:287;
 Invalid;
Invalid;
 none;
none;
 submit data
102.046 C3 H2 O4 C(C(=...
NA A:1;
 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 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: C0E; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 C0E 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: C0E; Similar ligands found: 77
No: Ligand Similarity coefficient
1 C1E 0.9516
2 HPZ 0.9297
3 HPK 0.9237
4 N5B 0.9157
5 FTK 0.9100
6 39R 0.9063
7 CWP 0.9049
8 HDI 0.9013
9 2OX 0.8960
10 L02 0.8952
11 F91 0.8942
12 1Q2 0.8934
13 S45 0.8910
14 0QA 0.8905
15 JON 0.8904
16 83D 0.8894
17 STL 0.8888
18 RE2 0.8888
19 SJR 0.8867
20 IEE 0.8852
21 100 0.8843
22 0MB 0.8837
23 H6E 0.8836
24 BVB 0.8830
25 RF2 0.8819
26 D25 0.8801
27 D26 0.8797
28 0DJ 0.8792
29 AX6 0.8784
30 0NJ 0.8772
31 E98 0.8770
32 K97 0.8750
33 C0V 0.8749
34 0RY 0.8744
35 0QX 0.8744
36 TPM 0.8739
37 LJ5 0.8737
38 CIU 0.8735
39 P4T 0.8728
40 00G 0.8728
41 22M 0.8725
42 L2K 0.8724
43 ZTW 0.8723
44 0LA 0.8721
45 IW4 0.8708
46 SZA 0.8707
47 4VC 0.8703
48 PIT 0.8703
49 TEF 0.8689
50 IW3 0.8687
51 4CN 0.8673
52 F41 0.8668
53 FLP 0.8663
54 ZUF 0.8657
55 J2N 0.8649
56 S8J 0.8649
57 VGV 0.8647
58 BXS 0.8645
59 23M 0.8644
60 JVB 0.8642
61 DE7 0.8631
62 G2V 0.8628
63 1PB 0.8626
64 OA5 0.8618
65 5ER 0.8617
66 1UA 0.8610
67 D9Q 0.8605
68 1Q1 0.8603
69 GYZ 0.8602
70 Y27 0.8600
71 7ZO 0.8599
72 CT0 0.8596
73 LJ2 0.8591
74 IJ4 0.8580
75 6XR 0.8547
76 JOT 0.8537
77 28C 0.8516
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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