Structure of PDB 5nft Chain A Binding Site BS02

Receptor Information
>5nft Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQMIAAVKWA
KAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLI
INEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKD
GLKSQALFDEIRMTYIKELGKAIVKREGNSSQNSQRFYQLTKLLDSMHEV
VENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ
Ligand information
Ligand ID8W8
InChIInChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1
InChIKeyFCNQMDSJHADDFT-WNSKOXEYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C(c1cccc(c1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6C[C@@H]([C@@H](c1cccc(c1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F
CACTVS 3.385COc1cccc(c1)[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H](C)NC(=O)C(F)(F)F
FormulaC25 H21 F4 N3 O3
Name2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide
ChEMBLCHEMBL4072756
DrugBankDB12280
ZINCZINC000095616569
PDB chain5nft Chain A Residue 804 [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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PDB5nft Selective Nonsteroidal Glucocorticoid Receptor Modulators for the Inhaled Treatment of Pulmonary Diseases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M560 L563 N564 L566 G567 Q570 M604 A607 L608 R611 F623 Q642 Y735 C736 T739
Binding residue
(residue number reindexed from 1)		M32 L35 N36 L38 G39 Q42 M76 A79 L80 R83 F95 Q114 Y207 C208 T211
Annotation score1
Binding affinityBindingDB: IC50=0.900000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5nft, PDBe:5nft, PDBj:5nft
PDBsum5nft
PubMed28937774
UniProtP04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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