Structure of PDB 2nw4 Chain A Binding Site BS01

Receptor Information
>2nw4 Chain A (length=248) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIA
RELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT
Ligand information
Ligand ID8NH
InChIInChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
InChIKeyKEJORAMIZFOODM-PWSUYJOCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1c(Cl)c(ccc1N2C(=O)[CH]3[CH](O)CCN3C2=O)C#N
CACTVS 3.341Cc1c(Cl)c(ccc1N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)C#N
OpenEye OEToolkits 1.5.0Cc1c(ccc(c1Cl)C#N)N2C(=O)[C@@H]3[C@@H](CCN3C2=O)O
OpenEye OEToolkits 1.5.0Cc1c(ccc(c1Cl)C#N)N2C(=O)C3C(CCN3C2=O)O
ACDLabs 10.04N#Cc1ccc(c(c1Cl)C)N2C(=O)C3N(C2=O)CCC3O
FormulaC14 H12 Cl N3 O3
Name2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE
ChEMBLCHEMBL229264
DrugBankDB07286
ZINCZINC000003938678
PDB chain2nw4 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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PDB2nw4 Pharmacological and x-ray structural characterization of a novel selective androgen receptor modulator: potent hyperanabolic stimulation of skeletal muscle with hypostimulation of prostate in rats.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L701 L704 N705 L707 G708 M745 M749 F764 M780 T877
Binding residue
(residue number reindexed from 1)		L31 L34 N35 L37 G38 M75 M79 F94 M110 T207
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.68,Ki=2.11nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2nw4, PDBe:2nw4, PDBj:2nw4
PDBsum2nw4
PubMed17008401
UniProtP15207|ANDR_RAT Androgen receptor (Gene Name=Ar)

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