Structure of PDB 8qug Chain A Binding Site BS02

Receptor Information

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

GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHKEK

Ligand information

• Ligand ID: WYU
• InChI: InChI=1S/C22H26N8OS/c1-13-12-25-8-4-10-30(13)21-26-9-6-15(27-21)19-28-20(31-29-19)22(2)7-3-5-16-17(22)14(11-23)18(24)32-16/h6,9,13,25H,3-5,7-8,10,12,24H2,1-2H3/t13-,22-/m0/s1
• InChIKey: ITTALXOYNGAVCQ-XMHCIUCPSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@H]1CNCCCN1c2nccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C
  OpenEye OEToolkits 2.0.7: CC1CNCCCN1c2nccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C
  CACTVS 3.385: C[CH]1CNCCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
  CACTVS 3.385: C[C@H]1CNCCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45
• Formula: C22 H26 N8 O S
• Name: (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PDB chain: 8qug Chain A Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qug Targeting cancer with small molecule pan-KRAS degraders
• Resolution: 1.56 Å
• Binding residue (original residue number in PDB): V9 E62 E63 D69 M72 H95 Y96
• Binding residue (residue number reindexed from 1): V10 E63 E64 D70 M73 H96 Y97
• 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:8qug, PDBe:8qug, PDBj:8qug
• PDBsum: 8qug
• UniProt: P01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)