Structure of PDB 4ltw Chain A Binding Site BS01

Receptor Information
>4ltw Chain A (length=251) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAPSLISILQAIEPEVVYAGYDNTQPDTTNYLLSSLNRLAEKQLVSVVK
WAKALPGFRNLHLDDQMTLIQYSWMGLMAFAMGWRSYKHTNGQMLYFAPD
LIFNEQRMQQSAMYDLCQGMQQISQEFVRLQVTQEEFLCMKALLLLSTVP
KEGLKSQASFDEMRMNYIKELNRAIAKKENNSAQNWQRFYQLTKLLDSMH
DLVGGLLQFCFYTFVQSQALSVEFPEMLVEIISAQLPKVLAGMAKPLLFH
K
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 chain4ltw Chain A Residue 301 [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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PDB4ltw X-ray crystal structure of the ancestral 3-ketosteroid receptor-progesterone-mifepristone complex shows mifepristone bound at the coactivator binding interface.
Resolution2.045 Å
Binding residue
(original residue number in PDB)		L34 N35 Q41 M72 M79 F206 C207
Binding residue
(residue number reindexed from 1)		L37 N38 Q44 M75 M82 F209 C210
Annotation score4
External links