Structure of PDB 8gl7 Chain A Binding Site BS02

Receptor Information
>8gl7 Chain A (length=248) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPIFLSVLQSIEPEVVYAGYDNTQPDTSASLLTSLNELGERQLVRVVKWA
KALPGFRNLHVDDQMTLIQYSWMGVMVFAMGWRSYKNVNSRMLYFAPDLV
FNEQRMQKSTMYNLCVRMRHLSQEFVWLQVTQEEFLCMKALLLFSIIPVE
GLKNQKYFDELRMNYIKELDRVISFQGKNPTSSSQRFYQLTKLLDSLQPI
VRKLHQFTFDLFVQSQSLSVEFPEMMSEIISAQVPKILAGMVKPLLFH
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 chain8gl7 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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PDB8gl7 Evolutionary tuning of a key helix drove androgen selectivity
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L704 N705 Q711 F764 F876 T877 L880
Binding residue
(residue number reindexed from 1)		L35 N36 Q42 F95 F207 T208 L211
Annotation score4
External links