Structure of PDB 4okb Chain A Binding Site BS02

Receptor Information
>4okb Chain A (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSLMGLMVFAMGWRSFTNVNSAMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIACSRRFYQLTKLLDSVQPIARELHQFTF
DLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT
Ligand information
Ligand ID198
InChIInChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyLKJPYSCBVHEWIU-KRWDZBQOSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc1cc(c(C#N)cc1)C(F)(F)F)C(O)(C)CS(=O)(=O)c2ccc(F)cc2
OpenEye OEToolkits 1.5.0C[C@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
CACTVS 3.341C[C](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
CACTVS 3.341C[C@](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
FormulaC18 H14 F4 N2 O4 S
NameR-BICALUTAMIDE;
(2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUOROPHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE
ChEMBLCHEMBL63560
DrugBankDB02932
ZINCZINC000000538564
PDB chain4okb Chain A Residue 1002 [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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PDB4okb Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		L704 N705 L707 Q711 L741 M742 M745 V746 M749 F764 T877 M895 I899
Binding residue
(residue number reindexed from 1)		L34 N35 L37 Q41 L71 M72 M75 V76 M79 F94 T199 M217 I221
Annotation score1
Binding affinityBindingDB: IC50=248nM,Ki=509nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4okb, PDBe:4okb, PDBj:4okb
PDBsum4okb
PubMed25091737
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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