Receptor
PDB id Resolution Class Description Source Keywords
1Q0R 1.45 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF ACLACINOMYCIN METHYLESTERASE (RDMC) WITH BOUND PRODUCT ANALOGUE, 10- D ECARBOXYMETHYLACLACINOMYCIN T (DCMAT) STREPTOMYCES PURPURASCENS ANTHRACYCLINE METHYLESTERASE HYDROLASE POLYKETIDE STREPTOMYCES TAILORING ENZYME STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS
Ref.: CRYSTAL STRUCTURE OF ACLACINOMYCIN METHYLESTERASE WITH BOUND 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) WITH BOUND PRODUCT ANALOGUE, 10- D ECARBOXYMETHYLACLACINOMYCIN T (DCMAT) STREPTOMYCES PURPURASCENS ANTHRACYCLINE METHYLESTERASE HYDROLASE POLYKETIDE STREPTOMYCES TAILORING ENZYME STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS
Ref.: CRYSTAL STRUCTURE OF ACLACINOMYCIN METHYLESTERASE WITH BOUND 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 218 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 176 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 143 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
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Q0R; Ligand: AKT; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 1q0r.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZJQ NCA 0.008628 0.42555 3.07692
2 2PHR MAN MAN 0.01489 0.41385 3.57143
3 2PHW MAN MAN 0.01702 0.41087 3.57143
4 2GND MAN MMA 0.02434 0.40285 3.57143
5 4LH7 NMN 0.02904 0.40028 5.7047
6 2WTN FER 0.01447 0.41004 6.3745
7 1T9D PYD 0.01541 0.40066 7.04698
8 1WB4 SXX 0.0001049 0.52886 12.4579
9 3R3V FAH 0.01692 0.4098 15.1007
10 3BF8 MLA 0.0118 0.41524 18.0392
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