Structure of PDB 8azy Chain A Binding Site BS02

Receptor Information

>8azy Chain A (length=170) Species: 9606 (Homo sapiens)

GMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHKEK

Ligand information

• Ligand ID: OFU
• InChI: InChI=1S/C23H27N7O2S/c1-13(15-6-5-11-30(15)3)31-17-8-10-26-20(27-17)21-28-22(32-29-21)23(2)9-4-7-16-18(23)14(12-24)19(25)33-16/h8,10,13,15H,4-7,9,11,25H2,1-3H3/p+1/t13-,15-,23-/m0/s1
• InChIKey: MIUFORKWYHBPRW-HMFCALDFSA-O
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C1CCC[NH+]1C)Oc2ccnc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C
  OpenEye OEToolkits 2.0.7: C[C@@H]([C@@H]1CCC[NH+]1C)Oc2ccnc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C
  CACTVS 3.385: C[C@H](Oc1ccnc(n1)c2noc(n2)[C@@]3(C)CCCc4sc(N)c(C#N)c34)[C@@H]5CCC[NH+]5C
  CACTVS 3.385: C[CH](Oc1ccnc(n1)c2noc(n2)[C]3(C)CCCc4sc(N)c(C#N)c34)[CH]5CCC[NH+]5C
• Formula: C23 H28 N7 O2 S
• Name: (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PDB chain: 8azy Chain A Residue 207

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8azy Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
• Resolution: 1.09 Å
• Binding residue (original residue number in PDB): E62 E63 Y64 R68 D69 M72 D92 H95 Y96 Q99
• Binding residue (residue number reindexed from 1): E63 E64 Y65 R69 D70 M73 D93 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:8azy, PDBe:8azy, PDBj:8azy
• PDBsum: 8azy
• PubMed: 37258666
• UniProt: P01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)