Structure of PDB 6el9 Chain A Binding Site BS02

Receptor Information
>6el9 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]
PTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQMIAAVKWAK
AIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLII
NEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDG
LKSQALFDEIRMTYIKELGKAIVKREGNSSQNSQRFYQLTKLLDSMHEVV
ENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ
Ligand information
Ligand IDB9W
InChIInChI=1S/C27H28F2N4O3/c1-17(2)24(31-26(35)27(3,28)29)25(18-8-6-5-7-9-18)36-21-11-12-22-19(14-21)15-30-33(22)20-10-13-23(34)32(4)16-20/h5-17,24-25H,1-4H3,(H,31,35)/t24-,25+/m0/s1
InChIKeyZQFNDBISEYQVRR-LOSJGSFVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C(C(c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(C(=O)C=C4)C)NC(=O)C(C)(F)F
CACTVS 3.385CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O)C=C3)c4ccccc4
OpenEye OEToolkits 2.0.6CC(C)[C@@H]([C@@H](c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(C(=O)C=C4)C)NC(=O)C(C)(F)F
CACTVS 3.385CC(C)[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O)C=C3)c4ccccc4
FormulaC27 H28 F2 N4 O3
Name2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide
ChEMBLCHEMBL4207852
DrugBank
ZINC
PDB chain6el9 Chain A Residue 802 [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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PDB6el9 Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		L563 N564 L566 G567 Q570 W600 M604 A607 R611 F623 Q642 M646 C736 L753
Binding residue
(residue number reindexed from 1)		L34 N35 L37 G38 Q41 W71 M75 A78 R82 F94 Q113 M117 C207 L224
Annotation score1
Binding affinityMOAD: ic50=3.8nM
BindingDB: EC50=11nM,IC50=158nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6el9, PDBe:6el9, PDBj:6el9
PDBsum6el9
PubMed29424542
UniProtP04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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