Receptor
PDB id Resolution Class Description Source Keywords
4LXI 2.17 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF THE S105A MUTANT OF A CARBON-CARBON BON HYDROLASE, DXNB2 FROM SPHINGOMONAS WITTICHII RW1, IN COMPLE8 -DIF HOPDA SPHINGOMONAS WITTICHII RW1 CARBON-CARBON BOND HYDROLASE ROSSMANN FOLD ALPHA/BETA HYDRFOLD CARBON-CARBON BOND HYDROLYSIS HYDROLASE
Ref.: A SUBSTRATE-ASSISTED MECHANISM OF NUCLEOPHILE ACTIV A SER-HIS-ASP CONTAINING C-C BOND HYDROLASE. BIOCHEMISTRY V. 52 7428 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
22J A:301;
Valid;
none;
submit data
254.186 C12 H8 F2 O4 c1ccc...
NA A:302;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LXH 2.02 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF THE S105A MUTANT OF A CARBON-CARBON BON HYDROLASE, DXNB2 FROM SPHINGOMONAS WITTICHII RW1, IN COMPLEC L HOPDA SPHINGOMONAS WITTICHII RW1 CARBON-CARBON BOND HYDROLASE ROSSMANN FOLD ALPHA/BETA HYDRFOLD CYTOSOLIC HYDROLASE
Ref.: THE LID DOMAIN OF THE MCP HYDROLASE DXNB2 CONTRIBUT REACTIVITY TOWARD RECALCITRANT PCB METABOLITES. BIOCHEMISTRY V. 52 5685 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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)....
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: 22J; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 22J 1 1
2 3U4 0.454545 0.73913
3 EQA 0.415094 0.851852
Similar Ligands (3D)
Ligand no: 1; Ligand: 22J; Similar ligands found: 28
No: Ligand Similarity coefficient
1 HPK 0.9413
2 SZA 0.9000
3 CT0 0.8979
4 BSU 0.8937
5 83D 0.8913
6 JP8 0.8873
7 BZM 0.8853
8 JVB 0.8782
9 1PB 0.8775
10 4KN 0.8775
11 41L 0.8760
12 6IP 0.8757
13 9RK 0.8754
14 HDI 0.8725
15 DES 0.8721
16 D9Q 0.8701
17 DZ2 0.8683
18 SNV 0.8681
19 49G 0.8680
20 FLP 0.8653
21 1A6 0.8642
22 HSP 0.8628
23 F91 0.8628
24 YKN 0.8623
25 J2P 0.8577
26 NHP 0.8546
27 PHQ ALA 0.8545
28 MKN 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LXH; Ligand: C1E; 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: 4lxh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4LXH; Ligand: C1E; 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: 4lxh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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