Receptor
PDB id Resolution Class Description Source Keywords
6RT8 2.19 Å EC: 4.-.-.- STRUCTURE OF CATHARANTHINE SYNTHASE - AN ALPHA-BETA HYDROLAS CATHARANTHUS ROSEUS WITH A CLEAVIMINIUM INTERMEDIATE BOUND CATHARANTHUS ROSEUS ALKALOID CATHARANTHINE NATURAL PRODUCT BIOSYNTHESIS ALPHHYDROLASE FOLD HYDROLASE
Ref.: STRUCTURAL BASIS OF CYCLOADDITION IN BIOSYNTHESIS O AND ASPIDOSPERMA ALKALOIDS. NAT.CHEM.BIOL. V. 16 383 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KJE A:401;
H:401;
G:401;
E:401;
B:401;
F:401;
D:401;
C:401;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
337.435 C21 H25 N2 O2 CCC1=...
P6G C:402;
A:402;
H:402;
E:402;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
282.331 C12 H26 O7 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6RT8 2.19 Å EC: 4.-.-.- STRUCTURE OF CATHARANTHINE SYNTHASE - AN ALPHA-BETA HYDROLAS CATHARANTHUS ROSEUS WITH A CLEAVIMINIUM INTERMEDIATE BOUND CATHARANTHUS ROSEUS ALKALOID CATHARANTHINE NATURAL PRODUCT BIOSYNTHESIS ALPHHYDROLASE FOLD HYDROLASE
Ref.: STRUCTURAL BASIS OF CYCLOADDITION IN BIOSYNTHESIS O AND ASPIDOSPERMA ALKALOIDS. NAT.CHEM.BIOL. V. 16 383 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 6RT8 - KJE C21 H25 N2 O2 CCC1=C[C@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 59 families.
1 6RT8 - KJE C21 H25 N2 O2 CCC1=C[C@H....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 6RT8 - KJE C21 H25 N2 O2 CCC1=C[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KJE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KJE 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: KJE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6RT8; Ligand: KJE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6rt8.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6RT8; Ligand: KJE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6rt8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6RT8; Ligand: KJE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6rt8.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6RT8; Ligand: KJE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6rt8.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6RT8; Ligand: KJE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6rt8.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6RT8; Ligand: KJE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6rt8.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 6RT8; Ligand: KJE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 6rt8.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 6RT8; Ligand: KJE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 6rt8.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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