Structure of PDB 8fji Chain B Binding Site BS02

Receptor Information
>8fji Chain B (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSLALHKVIMVGSGGVGKSALTLQFMYDEFVEDYEPTKADSYRKKVVLDG
EEVQIDILDTAGQEDYAAIRDNYFRSGEGFLCVFSITEMESFAATADFRE
QILRVKEDENVPFLLVGNKSDLEDKRQVSVEEAKNRAEQWNVNYVETSAK
TRANVDKVFFDLMREIRARL
Ligand information
Ligand IDY0M
InChIInChI=1S/C14H13FN2O7S2/c1-22-14-9(3-2-6-16-14)17-26(20,21)11-5-4-10(25(15,18)19)12-13(11)24-8-7-23-12/h2-6,17H,7-8H2,1H3
InChIKeyWCROSRZUKBYAQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1c(cccn1)NS(=O)(=O)c2ccc(c3c2OCCO3)S(=O)(=O)F
CACTVS 3.385COc1ncccc1N[S](=O)(=O)c2ccc(c3OCCOc23)[S](F)(=O)=O
ACDLabs 12.01COc1ncccc1NS(=O)(=O)c1ccc(c2OCCOc12)S(F)(=O)=O
FormulaC14 H13 F N2 O7 S2
Name8-[fluoro(dihydroxy)-lambda~4~-sulfanyl]-N-(2-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8fji Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fji Exploring Covalent Bond Formation at Tyr-82 for Inhibition of Ral GTPase Activation.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		A48 T69 A70 G71 Q72 E73 R79 Y82
Binding residue
(residue number reindexed from 1)		A39 T60 A61 G62 Q63 E64 R70 Y73
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8fji, PDBe:8fji, PDBj:8fji
PDBsum8fji
PubMed37269475
UniProtP11233|RALA_HUMAN Ras-related protein Ral-A (Gene Name=RALA)

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