Structure of PDB 7rsc Chain E Binding Site BS02

Receptor Information

>7rsc Chain E (length=187) Species: 9606 (Homo sapiens)

STFSKLREQLGPVTQEFWDNLEKETEGLRQEMSKDLEEVKAKVQPYLDDF
QKKWQEEMELYRQKVEPLRAELQEGARQKLHELQEKLSPLGEEMRDRARA
HVDALRTHLAPYSDELRQRLAARLEALKENGGARLAEYHAKATEHLSTLS
EKAKPALEDLRQGLLPVLESFKVSFLSALEEYTKKLN

Ligand information

• Ligand ID: 7Q9
• InChI: InChI=1S/C29H56NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)35-25-27(38-28(31)7-2)26-37-39(33,34)36-24-23-30(3,4)5/h14-15,27H,6-13,16-26H2,1-5H3/p+1/b15-14-/t27-/m1/s1
• InChIKey: WGQFZGXSOWUAAH-GTPZACKGSA-O
• SMILES:
  OpenEye OEToolkits 2.0.7: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
  OpenEye OEToolkits 2.0.7: CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
  CACTVS 3.385: CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
  ACDLabs 12.01: C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC
  CACTVS 3.385: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
• Formula: C29 H57 N O8 P
• Name: [(2~{R})-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] (~{Z})-octadec-9-enoate
• PDB chain: 7rsc Chain E Residue 859

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7rsc Oncogenic KRAS G12D mutation promotes dimerization through a second, phosphatidylserine-dependent interface: a model for KRAS oligomerization.
• Resolution: N/A
• Binding residue (original residue number in PDB): V619 R623 R631
• Binding residue (residue number reindexed from 1): V65 R69 R77
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0008289 lipid binding

Biological Process

• GO:0006869 lipid transport
• GO:0042157 lipoprotein metabolic process

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:7rsc, PDBe:7rsc, PDBj:7rsc
• PDBsum: 7rsc
• PubMed: 34703570
• UniProt: P02647|APOA1_HUMAN Apolipoprotein A-I (Gene Name=APOA1)