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Structure of PDB 3l3z Chain A Binding Site BS02

Receptor Information
>3l3z Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKW
AKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDL
VFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPV
DGLKNQKFFDELRMNYIKELDRIIACKKNPTSCSRRFYQLTKLLDSVQPI
ARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT
Ligand information
Ligand IDDHT
InChIInChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyNVKAWKQGWWIWPM-ABEVXSGRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.5.0C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
CACTVS 3.341C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O
OpenEye OEToolkits 1.5.0CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
ACDLabs 10.04O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C
FormulaC19 H30 O2
Name5-ALPHA-DIHYDROTESTOSTERONE
ChEMBLCHEMBL27769
DrugBankDB02901
ZINCZINC000003814360
PDB chain3l3z Chain A Residue 1 [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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PDB3l3z Identification of SRC3/AIB1 as a Preferred Coactivator for Hormone-activated Androgen Receptor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L701 L704 N705 Q711 M749 F764 T877
Binding residue
(residue number reindexed from 1)		L33 L36 N37 Q43 M81 F96 T208
Annotation score4
Binding affinityBindingDB: IC50=>10000nM,EC50=6nM,Ki=0.2nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3l3z, PDBe:3l3z, PDBj:3l3z
PDBsum3l3z
PubMed20086010
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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