Structure of PDB 1p93 Chain A Binding Site BS03

Receptor Information
>1p93 Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVK
WAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPD
LIINEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVP
KDGLKSQELFDEIRMTYIKELGKAIVKRSSQNWQRFYQLTKLLDSMHEVV
ENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ
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 chain1p93 Chain A Residue 1999 [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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PDB1p93 The Three-dimensional Structures of Antagonistic and Agonistic Forms of the Glucocorticoid Receptor Ligand-binding Domain: RU-486 INDUCES A TRANSCONFORMATION THAT LEADS TO ACTIVE ANTAGONISM.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M560 L563 N564 G567 Q570 M601 M604 R611 Q642 Y735 T739 I747
Binding residue
(residue number reindexed from 1)		M34 L37 N38 G41 Q44 M75 M78 R85 Q116 Y206 T210 I218
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.72,Kd=19nM
BindingDB: EC50=2.5nM,Ki=1.2nM,IC50=5nM,Kd=19nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1p93, PDBe:1p93, PDBj:1p93
PDBsum1p93
PubMed12686538
UniProtP04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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