Structure of PDB 2hvc Chain A Binding Site BS01

Receptor Information
>2hvc Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKW
AKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDL
VFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPV
DGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQP
IARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT
Ligand information
Ligand IDLGD
InChIInChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)
InChIKeyULBPQWIGZUGPHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O)N2)C(F)(F)F
CACTVS 3.341FC(F)(F)CN(CC(F)(F)F)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F
ACDLabs 10.04FC(F)(F)CN(c2ccc1c(C(=CC(=O)N1)C(F)(F)F)c2)CC(F)(F)F
FormulaC14 H9 F9 N2 O
Name6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)QUINOLIN-2(1H)-ONE;
1,2-DIHYDRO-6-N,N-BIS(2,2,2-TRIFLUOROETHYL)AMINO-4-TRIFLUOROMETHYL-2-QUINOLINONE
ChEMBLCHEMBL436784
DrugBankDB08089
ZINCZINC000014968232
PDB chain2hvc Chain A Residue 2226 [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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PDB2hvc Structure of the ligand-binding domain (LBD) of human androgen receptor in complex with a selective modulator LGD2226
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L704 N705 G708 Q711 M742 M745 V746 M749 F764 M780 M787 L873 F876 T877
Binding residue
(residue number reindexed from 1)		L36 N37 G40 Q43 M74 M77 V78 M81 F96 M112 M119 L205 F208 T209
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.82,Ki=1.5nM
BindingDB: Ki=4.6nM,EC50=0.2nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2hvc, PDBe:2hvc, PDBj:2hvc
PDBsum2hvc
PubMed17077481
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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