Structure of PDB 4fn9 Chain B Binding Site BS01

Receptor Information
>4fn9 Chain B (length=249) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAPSLISILQAIEPEVVYAGYDNTQPDTTNYLLSSLNRLAEKQLVSVVKW
AKALPGFRNLHLDDQMTLIQYSWMGLMAFAMGWRSYKHTNGQMLYFAPDL
IFNEQRMQQSAMYDLCQGMQQISQEFVRLQVTQEEFLCMKALLLLSTVPK
EGLKSQASFDEMRMNYIKELNRAIAKKENNSAQNWQRFYQLTKLLDSMHD
LVGGLLQFCFYTFVQSQALSVEFPEMLVEIISAQLPKVLAGMAKPLLFH
Ligand information
Ligand IDSTR
InChIInChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
InChIKeyRJKFOVLPORLFTN-LEKSSAKUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
ACDLabs 10.04O=C4C=C2C(C1CCC3(C(C(=O)C)CCC3C1CC2)C)(C)CC4
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
CACTVS 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.5.0CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
FormulaC21 H30 O2
NamePROGESTERONE
ChEMBLCHEMBL103
DrugBankDB00396
ZINCZINC000004428529
PDB chain4fn9 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fn9 Evolution of minimal specificity and promiscuity in steroid hormone receptors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L31 L34 N35 Q41 M72 M75 M110 F206 T210
Binding residue
(residue number reindexed from 1)		L33 L36 N37 Q43 M74 M77 M112 F208 T212
Annotation score4
External links