Structure of PDB 3v4a Chain A Binding Site BS02

Receptor Information
>3v4a Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIACTSCSRRFYQLTKLLDSVQPIARELHQ
FTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ
Ligand information
Ligand IDPK1
InChIInChI=1S/C17H14Cl2N2O2S/c1-17(10-3-6-12(22)7-4-10)15(23)21(16(24)20(17)2)11-5-8-13(18)14(19)9-11/h3-9,22H,1-2H3/t17-/m1/s1
InChIKeyYPONBLYNQFHCLA-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1C(=S)N(C(=O)[C@@]1(C)c2ccc(O)cc2)c3ccc(Cl)c(Cl)c3
CACTVS 3.370CN1C(=S)N(C(=O)[C]1(C)c2ccc(O)cc2)c3ccc(Cl)c(Cl)c3
ACDLabs 12.01Clc3ccc(N2C(=S)N(C)C(c1ccc(O)cc1)(C2=O)C)cc3Cl
OpenEye OEToolkits 1.7.6CC1(C(=O)N(C(=S)N1C)c2ccc(c(c2)Cl)Cl)c3ccc(cc3)O
OpenEye OEToolkits 1.7.6C[C@]1(C(=O)N(C(=S)N1C)c2ccc(c(c2)Cl)Cl)c3ccc(cc3)O
FormulaC17 H14 Cl2 N2 O2 S
Name(5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-thioxoimidazolidin-4-one
ChEMBLCHEMBL2177230
DrugBank
ZINCZINC000095575041
PDB chain3v4a Chain A Residue 950 [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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PDB3v4a Discovery of diarylhydantoins as new selective androgen receptor modulators.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L704 L707 G708 M742 M745 V746 F764 M780 H874 T877 I899
Binding residue
(residue number reindexed from 1)		L34 L37 G38 M72 M75 V76 F94 M110 H199 T202 I224
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3v4a, PDBe:3v4a, PDBj:3v4a
PDBsum3v4a
PubMed22897611
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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