Structure of PDB 8eab Chain B Binding Site BS01

Receptor Information
>8eab Chain B (length=120) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESYCGPCPKNWICYKNNCYQFFDEEKNWYESQASCMSQNASLLKVYSKED
QDLLKLVKSYHWMGLVHIPGSWQWEDGSSLSPNLLTIIEMQKGDCALYAS
SFKGYIENCSTPNTYICMQR
Ligand information
Ligand IDVN2
InChIInChI=1S/C34H21F9N4O2/c35-32(36,37)22-8-4-19(5-9-22)25-12-14-44-17-27(25)30(48)47-29(21-2-1-3-24(16-21)34(41,42)43)31(49)46-28-18-45-15-13-26(28)20-6-10-23(11-7-20)33(38,39)40/h1-18,29H,(H,46,49)(H,47,48)/t29-/m0/s1
InChIKeyBXBAJPGXWPVCNU-LJAQVGFWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cnccc1c1ccc(cc1)C(F)(F)F)C(NC(=O)c1cnccc1c1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)[C@@H](C(=O)Nc2cnccc2c3ccc(cc3)C(F)(F)F)NC(=O)c4cnccc4c5ccc(cc5)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(cc1)c2ccncc2NC(=O)[C@@H](NC(=O)c3cnccc3c4ccc(cc4)C(F)(F)F)c5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)C(C(=O)Nc2cnccc2c3ccc(cc3)C(F)(F)F)NC(=O)c4cnccc4c5ccc(cc5)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(cc1)c2ccncc2NC(=O)[CH](NC(=O)c3cnccc3c4ccc(cc4)C(F)(F)F)c5cccc(c5)C(F)(F)F
FormulaC34 H21 F9 N4 O2
NameN-[(1S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-2-({4-[4-(trifluoromethyl)phenyl]pyridin-3-yl}amino)ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8eab Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8eab Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		F113 L148 V149 K150 H153 I210
Binding residue
(residue number reindexed from 1)		F21 L56 V57 K58 H61 I116
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:8eab, PDBe:8eab, PDBj:8eab
PDBsum8eab
PubMed37098070
UniProtP26718|NKG2D_HUMAN NKG2-D type II integral membrane protein (Gene Name=KLRK1)

[Back to BioLiP]