Structure of PDB 5ovf Chain A Binding Site BS01

Receptor Information
>5ovf Chain A (length=472) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMAEEQMRLPSADVYRFAEPDSEENIIFEEGIPIIKAGTVIKLIERLTY
HMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIEN
GDQPLSAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRME
EFIGTVRGKAMKKWVESITKIIQRKKIARDFQSSPPTVEWHISRPGHIET
FDLLTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLK
MIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLE
VVSAMNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSIN
PPCVPFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQ
YQNQPYCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKP
LPRFPKKYSYPLKSPGVRPSNP
Ligand information
Ligand IDAWT
InChIInChI=1S/C22H23N5O2/c1-13(15-6-5-7-16(8-15)17-11-23-24-12-17)25-22-18-9-20(28-3)21(29-4)10-19(18)26-14(2)27-22/h5-13H,1-4H3,(H,23,24)(H,25,26,27)/t13-/m1/s1
InChIKeyOYHDNGCDWWAYLR-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)c4c[nH]nc4)c2cc1OC
OpenEye OEToolkits 2.0.6Cc1nc2cc(c(cc2c(n1)NC(C)c3cccc(c3)c4c[nH]nc4)OC)OC
OpenEye OEToolkits 2.0.6Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cccc(c3)c4c[nH]nc4)OC)OC
CACTVS 3.385COc1cc2nc(C)nc(N[C@H](C)c3cccc(c3)c4c[nH]nc4)c2cc1OC
FormulaC22 H23 N5 O2
Name6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain5ovf Chain A Residue 1101 [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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PDB5ovf Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		M878 N879 Y884 F890 K898 E902 H905
Binding residue
(residue number reindexed from 1)		M305 N306 Y311 F317 K325 E329 H332
Annotation score1
Binding affinityMOAD: ic50=140nM
PDBbind-CN: -logKd/Ki=6.85,IC50=140nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ovf, PDBe:5ovf, PDBj:5ovf
PDBsum5ovf
PubMed30683722
UniProtQ07889|SOS1_HUMAN Son of sevenless homolog 1 (Gene Name=SOS1)

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