Structure of PDB 6v9m Chain B Binding Site BS01

Receptor Information
>6v9m Chain B (length=469) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQMRLPSADVYRFAEPDSEENIIFEEGIPIIKAGTVIKLIERLTYHMYAD
PNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPL
SAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGT
VRGKAMKKWVESITKIIQRKKIANITFQSSPPTVEWHISRPGHIETFDLL
TLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRH
TTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSA
MNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCV
PFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQ
PYCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRF
PKKYSYPLKSPGVRPSNPR
Ligand information
Ligand IDQTG
InChIInChI=1S/C10H14FNO2S/c1-3-6-12-15(13,14)10-5-4-9(11)7-8(10)2/h4-5,7,12H,3,6H2,1-2H3
InChIKeyLGSOITBLNVRJPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCN[S](=O)(=O)c1ccc(F)cc1C
ACDLabs 12.01c1c(c(cc(c1)F)C)S(NCCC)(=O)=O
OpenEye OEToolkits 2.0.7CCCNS(=O)(=O)c1ccc(cc1C)F
FormulaC10 H14 F N O2 S
Name4-fluoro-2-methyl-N-propylbenzene-1-sulfonamide
ChEMBLCHEMBL4644614
DrugBank
ZINCZINC000016319730
PDB chain6v9m Chain B Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6v9m Discovery of Sulfonamide-Derived Agonists of SOS1-Mediated Nucleotide Exchange on RAS Using Fragment-Based Methods.
Resolution1.648 Å
Binding residue
(original residue number in PDB)		N879 F890 L901 H905
Binding residue
(residue number reindexed from 1)		N302 F313 L324 H328
Annotation score1
Binding affinityBindingDB: Kd=>2000000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005085 guanyl-nucleotide exchange factor activity
Biological Process
GO:0007264 small GTPase-mediated signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:6v9m, PDBe:6v9m, PDBj:6v9m
PDBsum6v9m
PubMed32673492
UniProtQ07889|SOS1_HUMAN Son of sevenless homolog 1 (Gene Name=SOS1)

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