Structure of PDB 6cup Chain B Binding Site BS01

Receptor Information
>6cup 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 IDFFV
InChIInChI=1S/C19H18ClFN4/c1-11(12-6-7-12)22-18-14-4-2-3-5-17(14)24-19(25-18)23-13-8-9-16(21)15(20)10-13/h2-5,8-12H,6-7H2,1H3,(H2,22,23,24,25)/t11-/m1/s1
InChIKeyLSMKBOZJAWCJNL-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H](C1CC1)Nc2c3ccccc3nc(n2)Nc4ccc(c(c4)Cl)F
OpenEye OEToolkits 2.0.6CC(C1CC1)Nc2c3ccccc3nc(n2)Nc4ccc(c(c4)Cl)F
CACTVS 3.385C[CH](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3ccccc13)C4CC4
CACTVS 3.385C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3ccccc13)C4CC4
ACDLabs 12.01n1c(c3c(nc1Nc2ccc(c(c2)Cl)F)cccc3)NC(C)C4CC4
FormulaC19 H18 Cl F N4
NameN~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
ChEMBLCHEMBL4245081
DrugBank
ZINC
PDB chain6cup 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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PDB6cup Discovery of Quinazolines That Activate SOS1-Mediated Nucleotide Exchange on RAS.
Resolution1.833 Å
Binding residue
(original residue number in PDB)		M878 N879 V883 Y884 T889 F890 L901 E902 H905
Binding residue
(residue number reindexed from 1)		M301 N302 V306 Y307 T312 F313 L324 E325 H328
Annotation score1
Binding affinityBindingDB: EC50=6400nM
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:6cup, PDBe:6cup, PDBj:6cup
PDBsum6cup
PubMed30258545
UniProtQ07889|SOS1_HUMAN Son of sevenless homolog 1 (Gene Name=SOS1)

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