Structure of PDB 5v9u Chain A Binding Site BS01

Receptor Information

>5v9u Chain A (length=169) Species: 9606 (Homo sapiens)

MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
SLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQ
GVDDAFYTLVREIRKHKEK

Ligand information

• Ligand ID: 91S
• InChI: InChI=1S/C21H19ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h3-5,10-11,29H,2,6-9H2,1H3
• InChIKey: ICXZXYUITXWHGD-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(N1CCN(CC1)c2c3c(ncn2)c(F)c(c(c3)Cl)c4c(O)cccc4F)CC
  OpenEye OEToolkits 2.0.6: CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c(cccc4F)O)Cl
  CACTVS 3.385: CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(O)cccc4F
• Formula: C21 H19 Cl F2 N4 O2
• Name: (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one
• PDB chain: 5v9u Chain A Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5v9u Targeting KRAS Mutant Cancers with a Covalent G12C-Specific Inhibitor.
• Resolution: 1.38 Å
• Binding residue (original residue number in PDB): C12 K16 P34 A59 G60 E62 R68 M72 H95 Y96 Q99 V103
• Binding residue (residue number reindexed from 1): C12 K16 P34 A59 G60 E62 R68 M72 H95 Y96 Q99 V103
• 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:5v9u, PDBe:5v9u, PDBj:5v9u
• PDBsum: 5v9u
• PubMed: 29373830
• UniProt: P01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)