Receptor
PDB id Resolution Class Description Source Keywords
4W4S 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ENT-KAURENE SYNTHASE BJKS FROM BRADYRHI JAPONICUM IN COMPLEX WITH BPH-629 BRADYRHIZOBIUM DIAZOEFFICIENS USDA 110ORGANISM_TAXID: 224911 ALPHA DOMAIN KAURENE CYCLIZATION ENT-CPP BIOSYNTHETIC PRO
Ref.: STRUCTURE, FUNCTION AND INHIBITION OF ENT-KAURENE S FROM BRADYRHIZOBIUM JAPONICUM. SCI REP V. 4 6214 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B29 A:401;
Valid;
none;
ic50 = 9.5 uM
448.3 C20 H18 O8 P2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W4S 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ENT-KAURENE SYNTHASE BJKS FROM BRADYRHI JAPONICUM IN COMPLEX WITH BPH-629 BRADYRHIZOBIUM DIAZOEFFICIENS USDA 110ORGANISM_TAXID: 224911 ALPHA DOMAIN KAURENE CYCLIZATION ENT-CPP BIOSYNTHETIC PRO
Ref.: STRUCTURE, FUNCTION AND INHIBITION OF ENT-KAURENE S FROM BRADYRHIZOBIUM JAPONICUM. SCI REP V. 4 6214 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4XLY - ECP C20 H36 O7 P2 C/C(=CCOP(....
2 4W4S ic50 = 9.5 uM B29 C20 H18 O8 P2 c1ccc2c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4XLY - ECP C20 H36 O7 P2 C/C(=CCOP(....
2 4W4S ic50 = 9.5 uM B29 C20 H18 O8 P2 c1ccc2c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4XLY - ECP C20 H36 O7 P2 C/C(=CCOP(....
2 4W4S ic50 = 9.5 uM B29 C20 H18 O8 P2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B29; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 B29 1 1
2 B08 0.402597 0.829268
3 B28 0.402597 0.829268
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W4S; Ligand: B29; Similar sites found: 23
This union binding pocket(no: 1) in the query (biounit: 4w4s.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Z7I 742 0.004363 0.44502 1.66667
2 3VRV YSD 0.01002 0.41599 2.58303
3 2AEL SAZ 0.001669 0.41008 3.33333
4 4MC3 28U 0.00003303 0.55409 4.33333
5 5IKH 6BW 0.000002973 0.55367 5
6 4KWD JF2 0.0006585 0.442 5.66667
7 4DXJ IPE 0.002801 0.42466 5.66667
8 4DXJ 0M9 0.008608 0.4012 5.66667
9 1RQJ RIS 0.004714 0.40644 5.68562
10 2ZCQ B65 0.0007768 0.46196 5.80205
11 3KRO IPE 0.002491 0.41958 5.83942
12 3KRO DST 0.002491 0.41958 5.83942
13 3KB9 BTM 0.0008925 0.41033 6.66667
14 3V66 D3A 0.0007525 0.45927 7
15 4OKZ 3E9 0.00006511 0.47963 7.33333
16 3WCA FPS 0.00911 0.40015 8.33333
17 3P5P A3C 0.0001652 0.45277 9
18 5GUE GGS 0.001918 0.41512 9.66667
19 3LDW ZOL 0.001531 0.43589 10
20 3LDW IPE 0.00129 0.43314 10
21 3SDV 911 0.0006466 0.41262 12
22 1N20 3AG 0.000003499 0.53181 13.6667
23 5UV1 0FV 0.0000007528 0.50537 18.3333
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