Structure of PDB 1e3k Chain B Binding Site BS01

Receptor Information
>1e3k Chain B (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKW
SKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDL
ILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPL
EGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHD
LVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFH
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 chain1e3k Chain B 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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PDB1e3k Structural evidence for ligand specificity in the binding domain of the human androgen receptor. Implications for pathogenic gene mutations.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L718 N719 Q725 M759 F778
Binding residue
(residue number reindexed from 1)		L36 N37 Q43 M77 F96
Annotation score1
Binding affinityBindingDB: Ki=0.490000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1e3k, PDBe:1e3k, PDBj:1e3k
PDBsum1e3k
PubMed10840043
UniProtP06401|PRGR_HUMAN Progesterone receptor (Gene Name=PGR)

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