Structure of PDB 8se6 Chain A Binding Site BS01

Receptor Information
>8se6 Chain A (length=121) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TESYCGPCPKNWICYKNNCYQFFDEEKNWYESQASCMSQNASLLKVYSKE
DQDLLKLVKSYHWMGLVHIPWQWEDGSSLSPNLLTIIEMQKGDCALYASS
FKGYIENCSTPNTYICMQRTV
Ligand information
Ligand IDZWA
InChIInChI=1S/C29H27F6N3O2/c1-37(2)27(40)25(20-6-5-7-22(14-20)38-16-18(17-38)15-28(30,31)32)36-26(39)24-9-4-3-8-23(24)19-10-12-21(13-11-19)29(33,34)35/h3-14,18,25H,15-17H2,1-2H3,(H,36,39)/t25-/m0/s1
InChIKeyDGNFHHFZLNEVEL-VWLOTQADSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)C(c1cccc(c1)N2CC(C2)CC(F)(F)F)NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F
CACTVS 3.385CN(C)C(=O)[CH](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)N4CC(C4)CC(F)(F)F
CACTVS 3.385CN(C)C(=O)[C@@H](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)N4CC(C4)CC(F)(F)F
OpenEye OEToolkits 2.0.7CN(C)C(=O)[C@H](c1cccc(c1)N2CC(C2)CC(F)(F)F)NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)c1ccccc1C(=O)NC(c1cccc(c1)N1CC(C1)CC(F)(F)F)C(=O)N(C)C
FormulaC29 H27 F6 N3 O2
NameN-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8se6 Chain B Residue 301 [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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PDB8se6 Development of small molecule inhibitors of natural killer group 2D receptor (NKG2D).
Resolution1.36 Å
Binding residue
(original residue number in PDB)		F113 L148 V149 K150
Binding residue
(residue number reindexed from 1)		F22 L57 V58 K59
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0045954 positive regulation of natural killer cell mediated cytotoxicity

View graph for
Biological Process
External links
PDB RCSB:8se6, PDBe:8se6, PDBj:8se6
PDBsum8se6
PubMed37778428
UniProtP26718|NKG2D_HUMAN NKG2-D type II integral membrane protein (Gene Name=KLRK1)

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