Receptor
PDB id Resolution Class Description Source Keywords
1Q0R 1.45 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF ACLACINOMYCIN METHYLESTERASE (RDMC) WIT PRODUCT ANALOGUE, 10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT) STREPTOMYCES PURPURASCENS ANTHRACYCLINE METHYLESTERASE HYDROLASE POLYKETIDE STREPTTAILORING ENZYME STRUCTURAL PROTEOMICS IN EUROPE SPINE SGENOMICS
Ref.: CRYSTAL STRUCTURE OF ACLACINOMYCIN METHYLESTERASE W PRODUCT ANALOGUES: IMPLICATIONS FOR ANTHRACYCLINE RECOGNITION AND MECHANISM. J.BIOL.CHEM. V. 278 39006 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:2712;
 Invalid;
 none;
 submit data
238.278 C10 H22 O6 C(COC...
AKT A:600;
 Valid;
 none;
 submit data
511.564 C28 H33 N O8 CC[C@...
SO4 A:3482;
 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
1Q0R 1.45 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF ACLACINOMYCIN METHYLESTERASE (RDMC) WIT PRODUCT ANALOGUE, 10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT) STREPTOMYCES PURPURASCENS ANTHRACYCLINE METHYLESTERASE HYDROLASE POLYKETIDE STREPTTAILORING ENZYME STRUCTURAL PROTEOMICS IN EUROPE SPINE SGENOMICS
Ref.: CRYSTAL STRUCTURE OF ACLACINOMYCIN METHYLESTERASE W PRODUCT ANALOGUES: IMPLICATIONS FOR ANTHRACYCLINE RECOGNITION AND MECHANISM. J.BIOL.CHEM. V. 278 39006 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 1Q0R - AKT C28 H33 N O8 CC[C@@]1(C....
2 1Q0Z - AKA C40 H51 N O13 CC[C@@]1(C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 1Q0R - AKT C28 H33 N O8 CC[C@@]1(C....
2 1Q0Z - AKA C40 H51 N O13 CC[C@@]1(C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 1Q0R - AKT C28 H33 N O8 CC[C@@]1(C....
2 1Q0Z - AKA C40 H51 N O13 CC[C@@]1(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AKT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AKT 1 1
2 AKA 0.682927 0.933333
3 3VL 0.637931 0.982759
4 DRA 0.489209 0.934426
5 AKY 0.459459 0.933333
6 ERT 0.438462 0.982759
Similar Ligands (3D)
Ligand no: 1; Ligand: AKT; Similar ligands found: 1
No: Ligand Similarity coefficient
1 DM1 0.8704
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Q0R; Ligand: AKT; 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: 1q0r.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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