Structure of PDB 1xq3 Chain A Binding Site BS01

Receptor Information
>1xq3 Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIATSCSRRFYQLTKLLDSVQPIARELHQF
TFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ
Ligand information
Ligand IDR18
InChIInChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
InChIKeyCCCIJQPRIXGQOE-XWSJACJDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
ACDLabs 10.04O=C4C=C3C(=C2C=CC1(C(CCC1(O)C)C2CC3)C)CC4
CACTVS 3.341C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3C=C[C]12C
OpenEye OEToolkits 1.5.0CC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O
OpenEye OEToolkits 1.5.0C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O
FormulaC19 H24 O2
Name(17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE;
METHYLTRIENOLONE;
17BETA-HYDROXY-17METHYL-19NORANDROSTA-4,9,11-TRIEN-3-ONE;
R1881
ChEMBLCHEMBL166444
DrugBankDB02998
ZINCZINC000003814420
PDB chain1xq3 Chain A Residue 1001 [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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PDB1xq3 Structural basis for androgen receptor interdomain and coactivator interactions suggests a transition in nuclear receptor activation function dominance
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L704 N705 L707 Q711 M745 M749 F764 T877
Binding residue
(residue number reindexed from 1)		L34 N35 L37 Q41 M75 M79 F94 T201
Annotation score1
Binding affinityBindingDB: Kd=0.99nM,IC50=0.302000nM,EC50=0.013000nM,Ki=0.400000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1xq3, PDBe:1xq3, PDBj:1xq3
PDBsum1xq3
PubMed15525515
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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