Structure of PDB 8ea5 Chain B Binding Site BS01

Receptor Information

>8ea5 Chain B (length=119) Species: 9606 (Homo sapiens)

TESYCGPCPKNWICYKNNCYQFFDEEKNWYESQASCMSQNASLLKVYSKE
DQDLLKLVKSYHWMGLVHWQWEDGSSLSPNLLTIIEMQKGDCALYASSFK
GYIENCSTPNTYICMQRTV

Ligand information

• Ligand ID: VN8
• InChI: InChI=1S/C23H25Cl2N3O2/c1-26-19-8-9-28(14-16-10-17(24)13-18(25)11-16)21(19)23(30)27(2)20(22(26)29)12-15-6-4-3-5-7-15/h3-7,10-11,13,19-21H,8-9,12,14H2,1-2H3/t19-,20+,21+/m1/s1
• InChIKey: MWJQVEWYXAWYBM-HKBOAZHASA-N
• SMILES:
  CACTVS 3.385: CN1[C@@H]2CCN(Cc3cc(Cl)cc(Cl)c3)[C@@H]2C(=O)N(C)[C@@H](Cc4ccccc4)C1=O
  OpenEye OEToolkits 2.0.7: CN1C2CCN(C2C(=O)N(C(C1=O)Cc3ccccc3)C)Cc4cc(cc(c4)Cl)Cl
  CACTVS 3.385: CN1[CH]2CCN(Cc3cc(Cl)cc(Cl)c3)[CH]2C(=O)N(C)[CH](Cc4ccccc4)C1=O
  ACDLabs 12.01: Clc1cc(cc(Cl)c1)CN1CCC2N(C)C(=O)C(Cc3ccccc3)N(C)C(=O)C21
  OpenEye OEToolkits 2.0.7: CN1[C@@H]2CCN([C@@H]2C(=O)N([C@H](C1=O)Cc3ccccc3)C)Cc4cc(cc(c4)Cl)Cl
• Formula: C23 H25 Cl2 N3 O2
• Name: (3S,5aS,8aR)-3-benzyl-6-[(3,5-dichlorophenyl)methyl]-1,4-dimethyloctahydropyrrolo[3,2-e][1,4]diazepine-2,5-dione
• PDB chain: 8ea5 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ea5 Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
• Resolution: 1.63 Å
• Binding residue (original residue number in PDB): I104 F113 L145 L146 L148 V149
• Binding residue (residue number reindexed from 1): I13 F22 L54 L55 L57 V58
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0045954 positive regulation of natural killer cell mediated cytotoxicity

External links

• PDB: RCSB:8ea5, PDBe:8ea5, PDBj:8ea5
• PDBsum: 8ea5
• PubMed: 37098070
• UniProt: P26718|NKG2D_HUMAN NKG2-D type II integral membrane protein (Gene Name=KLRK1)