Structure of PDB 6el6 Chain A Binding Site BS02

Receptor Information
>6el6 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
LKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVV
ENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ
Ligand information
Ligand IDB9Q
InChIInChI=1S/C26H25FN4O3/c1-16(30-26(32)17-3-4-17)25(18-5-12-24(33-2)28-14-18)34-22-10-11-23-19(13-22)15-29-31(23)21-8-6-20(27)7-9-21/h5-17,25H,3-4H2,1-2H3,(H,30,32)/t16-,25-/m0/s1
InChIKeyYDRQCGICZKAGCQ-LMKMVOKYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]([C@@H](c1ccc(nc1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C5CC5
CACTVS 3.385COc1ccc(cn1)[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H](C)NC(=O)C5CC5
CACTVS 3.385COc1ccc(cn1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C5CC5
OpenEye OEToolkits 2.0.6CC(C(c1ccc(nc1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C5CC5
FormulaC26 H25 F N4 O3
Name~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide
ChEMBLCHEMBL3937635
DrugBank
ZINC
PDB chain6el6 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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PDB6el6 Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M560 L563 N564 L566 G567 Q570 M601 M604 A607 L608 R611 F623 Q642 M646 Y735 C736 T739
Binding residue
(residue number reindexed from 1)		M31 L34 N35 L37 G38 Q41 M72 M75 A78 L79 R82 F94 Q113 M117 Y206 C207 T210
Annotation score1
Binding affinityMOAD: ic50=6.3nM
BindingDB: IC50=2.8nM,EC50=1.3nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6el6, PDBe:6el6, PDBj:6el6
PDBsum6el6
PubMed29424542
UniProtP04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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