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 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: BEZ; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 1Y6 0.464286 0.666667
4 NIO 0.433333 0.625
5 PHB 0.428571 0.625
6 PHT 0.423077 0.625
7 3HB 0.419355 0.625
8 Z82 0.413793 0.666667
9 MBO 0.413793 0.769231
10 174 0.413793 0.666667
11 4MA 0.413793 0.909091
12 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: 22
This union binding pocket(no: 1) in the query (biounit: 4f5z.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3R96 ACO 0.01703 0.43154 None
2 3R96 AMP 0.01703 0.43154 None
3 1Z8O DEB 0.01326 0.42571 1.67224
4 4V24 GYR 0.01543 0.41942 2.00669
5 3WCA FPS 0.04284 0.40113 2.00669
6 2GKS ADP 0.009601 0.42538 2.34114
7 2V0C LEU LMS 0.01363 0.42074 2.34114
8 4OIV XX9 0.03194 0.41751 3.34448
9 3B1M KRC 0.0269 0.40224 3.53357
10 4ZOM 4Q3 0.01598 0.4067 4.88889
11 4RL0 3S0 0.01626 0.41188 4.95868
12 4ITM ATP 0.02979 0.4044 5.35117
13 3QCJ NX4 0.03143 0.40318 5.35117
14 1WPQ NAD 0.03358 0.40024 5.35117
15 3BF8 MLA 0.005101 0.41956 9.80392
16 2ZJF BSU 0.000966 0.46027 21.0702
17 2CJP VPR 0.001537 0.4343 21.4047
18 1XRO LEU 0.02278 0.42158 23.5495
19 1A8U BEZ 0.002425 0.41481 37.5451
20 4X6X S74 0.0007643 0.48184 43.1438
21 3I28 34N 0.0044 0.4723 43.1438
22 4O08 PO6 0.006384 0.40615 43.4783
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