Structure of PDB 1e3k Chain A Binding Site BS01

Receptor Information
>1e3k Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVK
WSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPD
LILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIP
LEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLH
DLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFH
K
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 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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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 L721 Q725 M759 F778 C891
Binding residue
(residue number reindexed from 1)		L37 N38 L40 Q44 M78 F97 C210
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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