Structure of PDB 1e3g Chain A Binding Site BS01

Receptor Information
>1e3g 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 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 chain1e3g Chain A Residue 1000 [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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PDB1e3g Structural evidence for ligand specificity in the binding domain of the human androgen receptor. Implications for pathogenic gene mutations.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L704 N705 Q711 M745 M749 F764 T877 M895
Binding residue
(residue number reindexed from 1)		L36 N37 Q43 M77 M81 F96 T209 M227
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,Kd=0.99nM
BindingDB: Kd=0.99nM,IC50=0.302000nM,EC50=0.013000nM,Ki=0.400000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1e3g, PDBe:1e3g, PDBj:1e3g
PDBsum1e3g
PubMed10840043
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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