Structure of PDB 7oo7 Chain A Binding Site BS02

Receptor Information

>7oo7 Chain A (length=168) Species: 9606 (Homo sapiens)

GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHK

Ligand information

• Ligand ID: VLE
• InChI: InChI=1S/C25H25ClN6O2/c1-3-20(33)31-7-8-32-15(12-31)6-9-34-24-22-19(27-13-28-25(22)32)10-16(23(24)26)21-14(2)4-5-18-17(21)11-29-30-18/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3,(H,29,30)/t15-/m0/s1
• InChIKey: NEZLXNUXFYWZNP-HNNXBMFYSA-N
• SMILES:
  CACTVS 3.385: CCC(=O)N1CCN2[C@@H](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
  OpenEye OEToolkits 2.0.7: CCC(=O)N1CCN2c3c4c(cc(c(c4OCCC2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3
  CACTVS 3.385: CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
  OpenEye OEToolkits 2.0.7: CCC(=O)N1CCN2c3c4c(cc(c(c4OCC[C@H]2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3
• Formula: C25 H25 Cl N6 O2
• Name: 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one
• PDB chain: 7oo7 Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7oo7 Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
• Resolution: 1.48 Å
• Binding residue (original residue number in PDB): C12 K16 A59 G60 Q61 E62 Y64 S65 R68 D69 M72 H95 Y96 Q99
• Binding residue (residue number reindexed from 1): C13 K17 A60 G61 Q62 E63 Y65 S66 R69 D70 M73 H96 Y97 Q100
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.6.5.2: small monomeric GTPase.

Gene Ontology

Molecular Function

• GO:0003924 GTPase activity
• GO:0005525 GTP binding

Biological Process

• GO:0007165 signal transduction

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:7oo7, PDBe:7oo7, PDBj:7oo7
• PDBsum: 7oo7
• PubMed: 35471939
• UniProt: P01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)