Structure of PDB 2oz7 Chain A Binding Site BS01

Receptor Information
>2oz7 Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIA
RELHQFAFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ
Ligand information
Ligand IDCA4
InChIInChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
InChIKeyUWFYSQMTEOIJJG-FDTZYFLXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C
CACTVS 3.341CC(=O)O[C]1(CC[CH]2[CH]3C=C(Cl)C4=CC(=O)[CH]5C[CH]5[C]4(C)[CH]3CC[C]12C)C(C)=O
CACTVS 3.341CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
OpenEye OEToolkits 1.5.0CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C
ACDLabs 10.04O=C4C=C3C(Cl)=CC1C(CCC2(C(OC(=O)C)(C(=O)C)CCC12)C)C3(C)C5CC45
FormulaC24 H29 Cl O4
NameCYPROTERONE ACETATE
ChEMBLCHEMBL139835
DrugBankDB04839
ZINCZINC000003814423
PDB chain2oz7 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2oz7 Crystal structure of the T877A human androgen receptor ligand-binding domain complexed to cyproterone acetate provides insight for ligand-induced conformational changes and structure-based drug design.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L704 N705 L707 Q711 M742 F764 M780 F876 A877 L880 F891
Binding residue
(residue number reindexed from 1)		L34 N35 L37 Q41 M72 F94 M110 F206 A207 L210 F221
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,Ki=14nM
BindingDB: Ki=14nM,IC50=23nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2oz7, PDBe:2oz7, PDBj:2oz7
PDBsum2oz7
PubMed17311914
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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