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 2 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: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 HE2 1 1
2 HE4 0.833333 0.952381
3 O8N 0.789474 0.952381
4 OC9 0.789474 0.952381
5 PL3 0.789474 0.952381
6 1DO 0.789474 0.952381
7 F09 0.789474 0.952381
8 DE1 0.789474 0.952381
9 PE9 0.705882 0.95
10 1BO 0.588235 0.8
11 HEZ 0.529412 0.625
12 ODI 0.5 0.625
13 B8M 0.4375 0.869565
14 BU1 0.411765 0.608696
15 POL 0.411765 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C6H; Ligand: HE2; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 4c6h.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NJF AGS 0.02871 0.40077 2
2 3KFC 61X 0.01205 0.43185 2.37154
3 4O4K 2PK 0.02274 0.40761 2.74914
4 4ZM4 P3B 0.02641 0.40102 2.74914
5 1WUB OTP 0.03707 0.41659 4.49438
6 2E9L BGC 0.04217 0.40991 5.49828
7 4MFZ MFK 0.03783 0.40283 5.49828
8 5CSD ACD 0.01601 0.43199 10.0629
9 5DJ5 GR2 0.007747 0.41315 10.4869
10 3BF8 MLA 0.01039 0.40436 10.5882
11 3S7O LBV 0.02951 0.41219 10.6529
12 1A8U BEZ 0.007299 0.41435 20.2166
13 4X6X S74 0.009865 0.42477 46.0481
14 3I28 34N 0.03379 0.4229 46.0481
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