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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 253 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 209 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 173 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 with APoc: 29
This union binding pocket(no: 1) in the query (biounit: 1q0r.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3T3Z 9PL 2.01342
2 5BVE 4VG 2.34899
3 3ZJQ NCA 3.07692
4 2PHR MAN MAN 3.57143
5 1Q8P MAN MMA 3.57143
6 2PHW MAN MAN 3.57143
7 2PHX MAN MAN 3.57143
8 2PHF MAN MAN 3.57143
9 2GND MAN MMA 3.57143
10 3FXU TSU 3.69128
11 5H06 MAL 4.02685
12 1JXN MFU 4.13223
13 1F6D UDP 5.03356
14 5JIB OIA 5.03356
15 3CV9 VDX 5.7047
16 4LH7 NMN 5.7047
17 1JT2 FER 6.34328
18 2WTN FER 6.3745
19 1ONI BEZ 6.52174
20 1T9D PYD 7.04698
21 2OWZ CIT 8.05369
22 5WL1 CUY 10.101
23 5WL1 D3D 10.101
24 5CXX FER 10.1818
25 3KPB SAM 10.6557
26 1WB4 SXX 12.4579
27 1V9A SAH 12.5523
28 3R3V FAH 15.1007
29 3BF8 MLA 18.0392
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