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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: 15
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 O8N 0.789474 0.952381
6 DE1 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 HEZ 0.529412 0.625
12 ODI 0.5 0.625
13 B8M 0.4375 0.869565
14 POL 0.411765 0.65
15 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: 32
This union binding pocket(no: 1) in the query (biounit: 4c6h.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1NJF AGS 2
2 3KFC 61X 2.37154
3 4DK7 0KS 2.42915
4 4O4K 2PK 2.74914
5 4ZM4 P3B 2.74914
6 6EOP SER LEU ARG PHE LEU TYR GLU GLY 3.09278
7 1SZ0 M6P 3.09278
8 2GJN NIS 3.09278
9 4FE9 GLC GLC BGC GLC GLC GLC GLC 3.78007
10 5FMD NYT 4.46735
11 1WUB OTP 4.49438
12 4FMJ SIA 4.49827
13 4FMJ SIA GAL 4.49827
14 2E9L BGC 5.49828
15 4MFZ MFK 5.49828
16 4B5W PYR 6.64062
17 2YNM PMR 6.87285
18 6AMI TRP 6.87285
19 5EEH SAH 7.56014
20 5EEH P9P 7.56014
21 2O4J VD4 8.93471
22 5CSD ACD 10.0629
23 6AP8 BNY 10.4089
24 3BF8 MLA 10.5882
25 4AVO BGC BGC BGC BGC BGC BGC 12.0275
26 6H0B UDP 12.5
27 2ZRU FMN 13.7457
28 1GCK ASP PLP 17.1821
29 1A8U BEZ 20.2166
30 5DEQ ARA 21.4912
31 1RDT L79 40
32 4X6X S74 46.0481
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