Structure of PDB 4fne Chain A Binding Site BS01

Receptor Information
>4fne Chain A (length=248) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAPSLISILQAIEPEVVYAGYDNTQPDTTNYLLSSLNRLAEKQLVSVVKW
AKALPGFRNLHLDDQMTLIQYSWMGLMAFAMGWRSYKHTNGQMLYFAPDL
IFNEQRMQQSAMYDLCQGMQQISQEFVRLQVTQEEFLCMKALLLLSTVPK
EGLKSQASFDEMRMNYIKELNRAIAKKENNSAQNWQRFYQLTKLLDSMHD
LVGGLLQFCFYTFVQSQALSVEFPEMLVEIISAQLPKVLAGMAKPLLF
Ligand information
Ligand ID1CA
InChIInChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
InChIKeyZESRJSPZRDMNHY-YFWFAHHUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C4C=C2C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(C)CC4
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
FormulaC21 H30 O3
NameDESOXYCORTICOSTERONE;
4-PREGNEN-21-OL-3,20-DIONE;
DOC;
21-HYDROXYPROGESTERONE
ChEMBLCHEMBL1498
DrugBank
ZINCZINC000003833823
PDB chain4fne 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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PDB4fne Evolution of minimal specificity and promiscuity in steroid hormone receptors.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		L34 N35 Q41 M75 M110 M117 F206
Binding residue
(residue number reindexed from 1)		L36 N37 Q43 M77 M112 M119 F208
Annotation score4
External links