Structure of PDB 7t9u Chain A Binding Site BS02

Receptor Information

>7t9u Chain A (length=177) Species: 9606 (Homo sapiens)

FNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILL
PLDCGVPDNLSMADPNIRFLDKLPQQVYSNSIYELLENGQRAGTCVLEYA
TPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLI
AYQEPAFSLSQEVLRHLRQEEKEEVTV

Ligand information

• Ligand ID: GD2
• InChI: InChI=1S/C20H22N6O3/c1-4-6-13-10-29-16-9-12(18(21)27)8-14-17(16)26(13)20(22-14)23-19(28)15-7-11(3)24-25(15)5-2/h4,7-9,13H,1,5-6,10H2,2-3H3,(H2,21,27)(H,22,23,28)/t13-/m0/s1
• InChIKey: FUJSVEJZTWYXMY-ZDUSSCGKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc4c3n2[C@H](CO4)CC=C)C(=O)N
  OpenEye OEToolkits 2.0.7: CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc4c3n2C(CO4)CC=C)C(=O)N
  CACTVS 3.385: CCn1nc(C)cc1C(=O)Nc2nc3cc(cc4OC[CH](CC=C)n2c34)C(N)=O
  ACDLabs 12.01: Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(cc3OCC(CC=C)n1c32)C(N)=O
  CACTVS 3.385: CCn1nc(C)cc1C(=O)Nc2nc3cc(cc4OC[C@H](CC=C)n2c34)C(N)=O
• Formula: C20 H22 N6 O3
• Name: (3S,4S)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide
• PDB chain: 7t9u Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7t9u SHR1032, a novel STING agonist, stimulates anti-tumor immunity and directly induces AML apoptosis.
• Resolution: 2.46 Å
• Binding residue (original residue number in PDB): S162 Y163 Y167 Y240 S241 P264
• Binding residue (residue number reindexed from 1): S10 Y11 Y15 Y78 S79 P102
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0002218 activation of innate immune response
• GO:0032481 positive regulation of type I interferon production

External links

• PDB: RCSB:7t9u, PDBe:7t9u, PDBj:7t9u
• PDBsum: 7t9u
• PubMed: 35595822
• UniProt: Q86WV6|STING_HUMAN Stimulator of interferon genes protein (Gene Name=STING1)