Structure of PDB 6el7 Chain A Binding Site BS02

Receptor Information
>6el7 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 IDB9T
InChIInChI=1S/C20H19BrF2N4O2/c1-11(27-19(28)20(2,22)23)17(14-9-25-18(26-10-14)13-4-5-13)29-16-6-3-12(8-24)7-15(16)21/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,27,28)/t11-,17-/m0/s1
InChIKeyLQEPRVHNDMBUPF-GTNSWQLSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3
CACTVS 3.385C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3
OpenEye OEToolkits 2.0.6CC(C(c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F
OpenEye OEToolkits 2.0.6C[C@@H]([C@@H](c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F
FormulaC20 H19 Br F2 N4 O2
Name~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide
ChEMBLCHEMBL4213734
DrugBank
ZINC
PDB chain6el7 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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PDB6el7 Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		M560 L563 N564 L566 G567 Q570 M601 M604 F623 M639 Q642 C643 C736 T739
Binding residue
(residue number reindexed from 1)		M31 L34 N35 L37 G38 Q41 M72 M75 F94 M110 Q113 C114 C207 T210
Annotation score1
Binding affinityBindingDB: EC50=6.4nM,IC50=2.4nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6el7, PDBe:6el7, PDBj:6el7
PDBsum6el7
PubMed29424542
UniProtP04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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