Receptor
PDB id Resolution Class Description Source Keywords
4C6H 1.61 Å EC: 3.8.1.5 HALOALKANE DEHALOGENASE WITH 1-HEXANOL RHODOBACTERACEAE HYDROLASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERISATION OF A HA DEHALOGENASE FROM A MARINE RHODOBACTERACEAE. FEBS LETT. V. 588 1616 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1293;
Invalid;
none;
submit data
35.453 Cl [Cl-]
PGE A:1294;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
HE2 A:1295;
Valid;
none;
submit data
102.175 C6 H14 O CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C6H 1.61 Å EC: 3.8.1.5 HALOALKANE DEHALOGENASE WITH 1-HEXANOL RHODOBACTERACEAE HYDROLASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERISATION OF A HA DEHALOGENASE FROM A MARINE RHODOBACTERACEAE. FEBS LETT. V. 588 1616 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4C6H - HE2 C6 H14 O CCCCCCO
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: HE2; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 HE2 1 1
2 HE4 0.833333 0.952381
3 OC9 0.789474 0.952381
4 F09 0.789474 0.952381
5 DE1 0.789474 0.952381
6 O8N 0.789474 0.952381
7 1DO 0.789474 0.952381
8 PL3 0.789474 0.952381
9 PE9 0.705882 0.95
10 1BO 0.588235 0.8
11 9JE 0.529412 0.652174
12 HEZ 0.529412 0.625
13 ODI 0.5 0.625
14 B8M 0.4375 0.869565
15 POL 0.411765 0.65
16 BU1 0.411765 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C6H; Ligand: HE2; 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: 4c6h.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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