Structure of PDB 4uda Chain A Binding Site BS02

Receptor Information
>4uda Chain A (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVL
PGFKNLPLEDQITLIQYSWMSLSSFALSWRSYKHTNSQFLYFAPDLVFNE
EKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLK
SQAAFEEMRTNYIKELRKMVTKSGQSWQRFYQLTKLLDSMHDLVSDLLEF
CFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHR
Ligand information
Ligand IDDEX
InChIInChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKeyUREBDLICKHMUKA-CXSFZGCWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]2(C)[C]1(O)C(=O)CO
CACTVS 3.341C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
ACDLabs 10.04O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=O)C=C1)CCC4C2CC3C)C)C
OpenEye OEToolkits 1.5.0CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
FormulaC22 H29 F O5
NameDEXAMETHASONE;
9A-FLUORO-16BETA-METHYLPREDNISOLONE
ChEMBLCHEMBL384467
DrugBankDB01234
ZINCZINC000003875332
PDB chain4uda Chain A Residue 1985 [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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PDB4uda Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		L769 N770 A773 Q776 M807 S810 F829 M845 F941 C942 T945
Binding residue
(residue number reindexed from 1)		L32 N33 A36 Q39 M70 S73 F92 M108 F200 C201 T204
Annotation score1
Binding affinityMOAD: Ki=6.3nM
PDBbind-CN: -logKd/Ki=7.59,IC50=26.0nM
BindingDB: IC50=33nM,Ki=7.2nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4uda, PDBe:4uda, PDBj:4uda
PDBsum4uda
PubMed26602186
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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