Structure of PDB 6p0l Chain B Binding Site BS01

Receptor Information

>6p0l Chain B (length=168) Species: 9606 (Homo sapiens)

LALHKVIMVGSGGVGKSALTLQFMYDEFVEDYEPTKADSYRKKVVLDGEE
VQIDILDTAGQEDYAAIRDNYFRSGEGFLCVFSITEMESFAATADFREQI
LRVKEDENVPFLLVGNKSDLEDKRQVSVEEAKNRAEQWNVNYVETSAKTR
ANVDKVFFDLMREIRARL

Ligand information

• Ligand ID: NLJ
• InChI: InChI=1S/C12H12N2O6S2/c1-20-12-11(3-2-8-13-12)14-21(15,16)9-4-6-10(7-5-9)22(17,18)19/h2-8,14H,1H3,(H,17,18,19)
• InChIKey: YXYLOWSJBFRQDN-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COc1ncccc1N[S](=O)(=O)c2ccc(cc2)[S](O)(=O)=O
  ACDLabs 12.01: c1(ccc(cc1)S(=O)(=O)O)S(Nc2c(nccc2)OC)(=O)=O
  OpenEye OEToolkits 2.0.7: COc1c(cccn1)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O
• Formula: C12 H12 N2 O6 S2
• Name: 4-[(2-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid
• PDB chain: 6p0l Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6p0l Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): A48 T69 A70 G71 Q72 E73 R79 Y82
• Binding residue (residue number reindexed from 1): A37 T58 A59 G60 Q61 E62 R68 Y71
• 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:6p0l, PDBe:6p0l, PDBj:6p0l
• PDBsum: 6p0l
• PubMed: 32179690
• UniProt: P11233|RALA_HUMAN Ras-related protein Ral-A (Gene Name=RALA)