Structure of PDB 6sfr Chain A Binding Site BS01

Receptor Information
>6sfr Chain A (length=466) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEEQMRLPSADVYRFAEPDSEENIIFEGIPIIKAGTVIKLIERLTYHMYA
DPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQP
LSAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIG
TVRGKAMKKWVESITKIIQRKKIARDTFQSSPPTVEWHISRPGHIETFDL
LTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIR
HTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVS
AMNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPC
VPFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQN
QPYCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPR
FPKKYSYPLKSPGVRP
Ligand information
Ligand IDLBK
InChIInChI=1S/C18H19N3O2/c1-12(13-7-5-4-6-8-13)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18/h4-12H,1-3H3,(H,19,20,21)/t12-/m1/s1
InChIKeyRJFMUYZWDLSYSX-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1ccccc1)Nc2c3cc(c(cc3ncn2)OC)OC
CACTVS 3.385COc1cc2ncnc(N[CH](C)c3ccccc3)c2cc1OC
OpenEye OEToolkits 2.0.7CC(c1ccccc1)Nc2c3cc(c(cc3ncn2)OC)OC
CACTVS 3.385COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC
FormulaC18 H19 N3 O2
Name6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
ChEMBLCHEMBL1714813
DrugBank
ZINCZINC000000116772
PDB chain6sfr Chain A Residue 1103 [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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PDB6sfr BI-3406, a Potent and Selective SOS1-KRAS Interaction Inhibitor, Is Effective in KRAS-Driven Cancers through Combined MEK Inhibition.
Resolution1.917 Å
Binding residue
(original residue number in PDB)		N879 Y884 F890 L901 H905
Binding residue
(residue number reindexed from 1)		N303 Y308 F314 L325 H329
Annotation score1
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:6sfr, PDBe:6sfr, PDBj:6sfr
PDBsum6sfr
PubMed32816843
UniProtQ07889|SOS1_HUMAN Son of sevenless homolog 1 (Gene Name=SOS1)

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