Receptor
PDB id Resolution Class Description Source Keywords
1G5F 1.8 Å EC: 3.8.1.5 STRUCTURE OF LINB COMPLEXED WITH 1,2-DICHLOROETHANE SPHINGOMONAS PAUCIMOBILIS LINB HALOALKANE DEHALOGENASE HALOALKANES HYDROLASE
Ref.: EXPLORING THE STRUCTURE AND ACTIVITY OF HALOALKANE DEHALOGENASE FROM SPHINGOMONAS PAUCIMOBILIS UT26: EVIDENCE FOR PRODUCT- AND WATER-MEDIATED INHIBITION. BIOCHEMISTRY V. 41 4847 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:501;
A:502;
A:503;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:504;
Invalid;
none;
submit data
35.453 Cl [Cl-]
DCE A:601;
Valid;
none;
Ki = 2.31 mM
98.959 C2 H4 Cl2 C(CCl...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G42 1.8 Å EC: 3.8.1.5 STRUCTURE OF 1,3,4,6-TETRACHLORO-1,4-CYCLOHEXADIENE HYDROLASE (LINB) FROM SPHINGOMONAS PAUCIMOBILIS COMPLEXED W ITH 1,2-DICHLOROPROPANE SPHINGOMONAS PAUCIMOBILIS LINB DEHALOGENASE ALPHA/BETA-HYDROLASE HALOCARBONS
Ref.: EXPLORING THE STRUCTURE AND ACTIVITY OF HALOALKANE DEHALOGENASE FROM SPHINGOMONAS PAUCIMOBILIS UT26: EVIDENCE FOR PRODUCT- AND WATER-MEDIATED INHIBITION. BIOCHEMISTRY V. 41 4847 2002
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1K6E - 1BP C3 H7 Br O C[C@H](CBr....
2 2BFN - D2P C3 H6 Cl2 O C([C@@H](C....
3 1G42 Ki = 0.97 mM CP2 C3 H6 Cl2 C[C@@H](CC....
4 1G5F Ki = 2.31 mM DCE C2 H4 Cl2 C(CCl)Cl
5 1K63 - BRP C3 H5 Br O C=C(CO)Br
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4C6H - HE2 C6 H14 O CCCCCCO
2 1K6E - 1BP C3 H7 Br O C[C@H](CBr....
3 2BFN - D2P C3 H6 Cl2 O C([C@@H](C....
4 1G42 Ki = 0.97 mM CP2 C3 H6 Cl2 C[C@@H](CC....
5 1G5F Ki = 2.31 mM DCE C2 H4 Cl2 C(CCl)Cl
6 1K63 - BRP C3 H5 Br O C=C(CO)Br
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4F5Z - BEZ C7 H6 O2 c1ccc(cc1)....
2 4C6H - HE2 C6 H14 O CCCCCCO
3 2PSJ Ki ~ 20 nM CEI C25 H21 N3 O3 c1ccc(cc1)....
4 1K6E - 1BP C3 H7 Br O C[C@H](CBr....
5 2BFN - D2P C3 H6 Cl2 O C([C@@H](C....
6 1G42 Ki = 0.97 mM CP2 C3 H6 Cl2 C[C@@H](CC....
7 1G5F Ki = 2.31 mM DCE C2 H4 Cl2 C(CCl)Cl
8 1K63 - BRP C3 H5 Br O C=C(CO)Br
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DCE 1 1
2 0CL 0.5 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G42; Ligand: CP2; 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: 1g42.bio1) has 2 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1G42; Ligand: CP2; 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: 1g42.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1G42; Ligand: CP2; 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: 1g42.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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