Structure of PDB 2amb Chain A Binding Site BS01

Receptor Information
>2amb Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIACKRTSCSRRFYQLTKLLDSVQPIAREL
HQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ
Ligand information
Ligand ID17H
InChIInChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1
InChIKeyOXHNQTSIKGHVBH-ANULTFPQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12CC
OpenEye OEToolkits 1.5.0CC[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)CC)O
OpenEye OEToolkits 1.5.0CCC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)CC)O
CACTVS 3.341CC[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3C=C[C]12CC
ACDLabs 10.04O=C4C=C3C(=C2C=CC1(C(CCC1(O)CC)C2CC3)CC)CC4
FormulaC21 H28 O2
Name17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-3-ONE
ChEMBLCHEMBL1229684
DrugBankDB06870
ZINCZINC000012496366
PDB chain2amb 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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PDB2amb Comparison of crystal structures of human androgen receptor ligand-binding domain complexed with various agonists reveals molecular determinants responsible for binding affinity.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L704 N705 L707 M742 M745 M749 F764 T877
Binding residue
(residue number reindexed from 1)		L34 N35 L37 M72 M75 M79 F94 T204
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2amb, PDBe:2amb, PDBj:2amb
PDBsum2amb
PubMed16641486
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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