Structure of PDB 5ovh Chain A Binding Site BS01

Receptor Information
>5ovh Chain A (length=455) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMAEEQMRLPSADVYRFAEPDSEENIIFEAGIPIIKAGTVIKLIERLTY
HMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEAELKRFRKEYIQP
VQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESIT
KIIQRKKIARDITFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTL
LESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIV
ETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTF
EQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKT
EEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRF
FENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGV
RPSNP
Ligand information
Ligand IDAWW
InChIInChI=1S/C24H27N3O3S/c1-14(22-9-10-23(31-22)17-8-6-5-7-16(17)13-28)25-24-18-11-20(29-3)21(30-4)12-19(18)26-15(2)27-24/h5-10,14,28H,11-13H2,1-4H3,(H,25,26,27)/t14-/m1/s1
InChIKeyJDPGKGHUTNUNTG-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC1=C(Cc2c(C1)nc(C)nc2N[C@H](C)c3sc(cc3)c4ccccc4CO)OC
OpenEye OEToolkits 2.0.6Cc1nc2c(c(n1)NC(C)c3ccc(s3)c4ccccc4CO)CC(=C(C2)OC)OC
OpenEye OEToolkits 2.0.6Cc1nc2c(c(n1)N[C@H](C)c3ccc(s3)c4ccccc4CO)CC(=C(C2)OC)OC
CACTVS 3.385COC1=C(Cc2c(C1)nc(C)nc2N[CH](C)c3sc(cc3)c4ccccc4CO)OC
FormulaC24 H27 N3 O3 S
Name[2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol
ChEMBL
DrugBank
ZINC
PDB chain5ovh 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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PDB5ovh Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M878 N879 V883 Y884 F890 E902 H905
Binding residue
(residue number reindexed from 1)		M288 N289 V293 Y294 F300 E312 H315
Annotation score1
Binding affinityMOAD: ic50=280nM
PDBbind-CN: -logKd/Ki=6.55,IC50=280nM
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:5ovh, PDBe:5ovh, PDBj:5ovh
PDBsum5ovh
PubMed30683722
UniProtQ07889|SOS1_HUMAN Son of sevenless homolog 1 (Gene Name=SOS1)

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