Structure of PDB 8ea7 Chain B Binding Site BS01

Receptor Information
>8ea7 Chain B (length=118) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYCGPCPKNWICYKNNCYQFFDEEKNWYESQASCMSQNASLLKVYSKEDQ
DLLKLVKSYHWMGLVHIGSWQWEDGSSLSPNLLTIIEMQKGDCALYASSF
KGYIENCSTPNTYICMQR
Ligand information
Ligand IDVMH
InChIInChI=1S/C29H24F6N4O2/c1-38(2)27(41)25(19-5-4-6-21(15-19)29(33,34)35)37-26(40)23-16-18(24-13-14-36-39(24)3)9-12-22(23)17-7-10-20(11-8-17)28(30,31)32/h4-16,25H,1-3H3,(H,37,40)/t25-/m0/s1
InChIKeyKNKLXKBJJSPVFJ-VWLOTQADSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c(ccn1)c2ccc(c(c2)C(=O)NC(c3cccc(c3)C(F)(F)F)C(=O)N(C)C)c4ccc(cc4)C(F)(F)F
CACTVS 3.385CN(C)C(=O)[CH](NC(=O)c1cc(ccc1c2ccc(cc2)C(F)(F)F)c3ccnn3C)c4cccc(c4)C(F)(F)F
CACTVS 3.385CN(C)C(=O)[C@@H](NC(=O)c1cc(ccc1c2ccc(cc2)C(F)(F)F)c3ccnn3C)c4cccc(c4)C(F)(F)F
ACDLabs 12.01Cn1nccc1c1cc(C(=O)NC(c2cccc(c2)C(F)(F)F)C(=O)N(C)C)c(cc1)c1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 2.0.7Cn1c(ccn1)c2ccc(c(c2)C(=O)N[C@@H](c3cccc(c3)C(F)(F)F)C(=O)N(C)C)c4ccc(cc4)C(F)(F)F
FormulaC29 H24 F6 N4 O2
Name(4M)-N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-(1-methyl-1H-pyrazol-5-yl)-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8ea7 Chain A Residue 302 [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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PDB8ea7 Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Resolution1.28 Å
Binding residue
(original residue number in PDB)		I104 F113 L148 V149 K150
Binding residue
(residue number reindexed from 1)		I11 F20 L55 V56 K57
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:8ea7, PDBe:8ea7, PDBj:8ea7
PDBsum8ea7
PubMed37098070
UniProtP26718|NKG2D_HUMAN NKG2-D type II integral membrane protein (Gene Name=KLRK1)

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