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Structure of PDB 5jjm Chain C Binding Site BS03

Receptor Information
>5jjm Chain C (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVK
WAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPD
LVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIP
VDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQ
PIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFH
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 chain5jjm Chain C 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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PDB5jjm Structure of the homodimeric androgen receptor ligand-binding domain.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L701 L704 N705 L707 Q711 M745 M749 F764 T877
Binding residue
(residue number reindexed from 1)		L34 L37 N38 L40 Q44 M78 M82 F97 T210
Annotation score4
Binding affinityBindingDB: IC50=>10000nM,EC50=6nM,Ki=0.2nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5jjm, PDBe:5jjm, PDBj:5jjm
PDBsum5jjm
PubMed28165461
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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