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Receptor
PDB id Resolution Class Description Source Keywords
4F5Z 1.2 Å EC: 3.8.1.5 CRYSTAL STRUCTURE OF RHODOCOCCUS RHODOCHROUS HALOALKANE DEHA MUTANT (L95V, A172V). RHODOCOCCUS RHODOCHROUS MUTATION IN ACCESS TUNNEL HYDROLASE
Ref.: ENGINEERING ENZYME STABILITY AND RESISTANCE TO AN O COSOLVENT BY MODIFICATION OF RESIDUES IN THE ACCESS ANGEW.CHEM.INT.ED.ENGL. V. 52 1959 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:301;
Invalid;
none;
submit data
35.453 Cl [Cl-]
BEZ A:302;
Valid;
none;
submit data
122.121 C7 H6 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4F5Z 1.2 Å EC: 3.8.1.5 CRYSTAL STRUCTURE OF RHODOCOCCUS RHODOCHROUS HALOALKANE DEHA MUTANT (L95V, A172V). RHODOCOCCUS RHODOCHROUS MUTATION IN ACCESS TUNNEL HYDROLASE
Ref.: ENGINEERING ENZYME STABILITY AND RESISTANCE TO AN O COSOLVENT BY MODIFICATION OF RESIDUES IN THE ACCESS ANGEW.CHEM.INT.ED.ENGL. V. 52 1959 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4F5Z - BEZ C7 H6 O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4F5Z - BEZ C7 H6 O2 c1ccc(cc1)....
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: BEZ; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 8G0 0.481481 0.714286
4 1Y6 0.464286 0.666667
5 NIO 0.433333 0.625
6 PHB 0.428571 0.625
7 PHT 0.423077 0.625
8 3HB 0.419355 0.625
9 MBO 0.413793 0.769231
10 4MA 0.413793 0.909091
11 Z82 0.413793 0.666667
12 174 0.413793 0.666667
13 3BZ 0.40625 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4F5Z; Ligand: BEZ; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 4f5z.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3R96 AMP None
2 3R96 ACO None
3 1Z8O DEB 1.67224
4 2UVO NAG 1.75439
5 4AML GYU 1.75439
6 4V24 GYR 2.00669
7 3WCA FPS 2.00669
8 5CJH 522 2.00669
9 2V0C LEU LMS 2.34114
10 2GKS ADP 2.34114
11 2IHK CSF 2.34114
12 1LLF F23 3.34448
13 4OIV XX9 3.34448
14 3B1M KRC 3.53357
15 1X39 IDE 3.67893
16 4EIL CB3 4.01338
17 5UFN SAH 4.20168
18 4ITM ATP 5.35117
19 3QCJ NX4 5.35117
20 1WPQ NAD 5.35117
21 3CMJ SRT 5.68562
22 5L9V OGA 6.74603
23 4Q9M FPP 6.91057
24 4Q9M 2ZW 6.91057
25 4DK7 0KS 7.69231
26 3BF8 MLA 9.80392
27 6CDG PRO GLY LEU TRP LYS SER 10.7784
28 5Y02 HBX 13.0841
29 6AP8 BNY 14.8699
30 2ZJF BSU 21.0702
31 2CJP VPR 21.4047
32 1XRO LEU 23.5495
33 1A8U BEZ 37.5451
34 5AM1 I5T 43.1438
35 4X6X S74 43.1438
36 4O08 PO6 43.4783
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