Structure of PDB 3g0w Chain A Binding Site BS01

Receptor Information

>3g0w Chain A (length=249) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWA
KALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLV
FNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVD
GLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPI
ARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT

Ligand information

Ligand ID

LGB

InChI

InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1

InChIKey

KALFKWQLCWAXJO-RNSKTZJQSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(ccc(c1Cl)C#N)N=C2N3CCC(C3C(O2)C(F)(F)F)O
CACTVS 3.341	Cc1c(Cl)c(ccc1N=C2O[CH]([CH]3[CH](O)CCN23)C(F)(F)F)C#N
CACTVS 3.341	Cc1c(Cl)c(ccc1N=C2O[C@H]([C@@H]3[C@@H](O)CCN23)C(F)(F)F)C#N
ACDLabs 10.04	N#Cc3ccc(/N=C1\OC(C(F)(F)F)C2N1CCC2O)c(c3Cl)C
OpenEye OEToolkits 1.5.0	Cc1c(ccc(c1Cl)C#N)/N=C\2/N3CC[C@@H]([C@H]3[C@@H](O2)C(F)(F)F)O

Formula

C15 H13 Cl F3 N3 O2

Name

2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-met hylbenzonitrile;
3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM

PDB chain

3g0w Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3g0w N-aryl-oxazolidin-2-imine muscle selective androgen receptor modulators enhance potency through pharmacophore reorientation.
Resolution	1.95 Å
Binding residue (original residue number in PDB)	L701 L704 N705 L707 W741 M742 M745 M749 F764 M780 F876 T877
Binding residue (residue number reindexed from 1)	L32 L35 N36 L38 W72 M73 M76 M80 F95 M111 F207 T208
Annotation score	1
Binding affinity	MOAD: Ki=0.3nM PDBbind-CN: -logKd/Ki=9.52,Ki=0.3nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3g0w, PDBe:3g0w, PDBj:3g0w
PDBsum	3g0w
PubMed	19351168
UniProt	P15207\|ANDR_RAT Androgen receptor (Gene Name=Ar)

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