Receptor
PDB id Resolution Class Description Source Keywords
6T70 1.58 Å NON-ENZYME: OTHER STRUCTURE OF THE BOTTROMYCIN EPIMERASE BOTH IN COMPLEX WITH BOTTROMYCIN A2 DERIVATIVE STREPTOMYCES SP. BC16019 BOTTROMYCIN RIPP EPIMERASE ABH HYDROLASE
Ref.: THE BOTTROMYCIN EPIMERASE BOTH DEFINES A GROUP OF A ALPHA / BETA-HYDROLASE-FOLD ENZYMES. NAT.CHEM.BIOL. V. 16 1013 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:302;
A:305;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ZN A:304;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
CL A:301;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
MQZ A:306;
 Valid;
 none;
 Kd = 459 nM
871.12 C42 H62 N8 O8 S2 C[C@@...
SO4 A:303;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6T6Y 1.4 Å NON-ENZYME: OTHER STRUCTURE OF THE BOTTROMYCIN EPIMERASE BOTH IN COMPLEX WITH BOTTROMYCIN A2 STREPTOMYCES SP. BC16019 BOTTROMYCIN RIPP EPIMERASE ABH HYDROLASE
Ref.: THE BOTTROMYCIN EPIMERASE BOTH DEFINES A GROUP OF A ALPHA / BETA-HYDROLASE-FOLD ENZYMES. NAT.CHEM.BIOL. V. 16 1013 2020
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6T6X - MQW C38 H54 N8 O9 S CC(C)[C@H]....
2 6T70 Kd = 459 nM MQZ C42 H62 N8 O8 S2 C[C@@H]1CC....
3 6T6Y Kd = 232 nM MQH C42 H62 N8 O7 S C[C@@H]1CC....
4 6T6Z Kd = 3.2 uM MRB C42 H62 N8 O7 S2 C[C@@H]1CC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6T6X - MQW C38 H54 N8 O9 S CC(C)[C@H]....
2 6T70 Kd = 459 nM MQZ C42 H62 N8 O8 S2 C[C@@H]1CC....
3 6T6Y Kd = 232 nM MQH C42 H62 N8 O7 S C[C@@H]1CC....
4 6T6Z Kd = 3.2 uM MRB C42 H62 N8 O7 S2 C[C@@H]1CC....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6T6X - MQW C38 H54 N8 O9 S CC(C)[C@H]....
2 6T70 Kd = 459 nM MQZ C42 H62 N8 O8 S2 C[C@@H]1CC....
3 6T6Y Kd = 232 nM MQH C42 H62 N8 O7 S C[C@@H]1CC....
4 6T6Z Kd = 3.2 uM MRB C42 H62 N8 O7 S2 C[C@@H]1CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MQZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MQZ 1 1
2 MRB 0.875 0.91358
3 MQH 0.801471 0.876543
Similar Ligands (3D)
Ligand no: 1; Ligand: MQZ; 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 : 6T6Y; Ligand: MQH; 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: 6t6y.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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