Structure of PDB 5ovi Chain A Binding Site BS01

Receptor Information
>5ovi 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]
QMRLPSADVYRFAEPDSEENIIFEEGIPIIKAGTVIKLIERLTYHMYADP
NFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPLS
AELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTV
RGKAMKKWVESITKIIQRKKIARDTFQSSPPTVEWHISRPGHIETFDLLT
LHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHT
TNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAM
NSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVP
FFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQP
YCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFP
KKYSYPLKSPGVRPSN
Ligand information
Ligand IDAXH
InChIInChI=1S/C25H28N4O2S/c1-15(24-10-18(14-32-24)19-9-7-6-8-17(19)13-26-3)27-25-20-11-22(30-4)23(31-5)12-21(20)28-16(2)29-25/h6-12,14-15,26H,13H2,1-5H3,(H,27,28,29)/t15-/m1/s1
InChIKeyWEGLOYDTDILXDA-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCc1ccccc1c2csc(c2)[CH](C)Nc3nc(C)nc4cc(OC)c(OC)cc34
OpenEye OEToolkits 2.0.6Cc1nc2cc(c(cc2c(n1)NC(C)c3cc(cs3)c4ccccc4CNC)OC)OC
OpenEye OEToolkits 2.0.6Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cc(cs3)c4ccccc4CNC)OC)OC
CACTVS 3.385CNCc1ccccc1c2csc(c2)[C@@H](C)Nc3nc(C)nc4cc(OC)c(OC)cc34
FormulaC25 H28 N4 O2 S
Name6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
ChEMBLCHEMBL4535474
DrugBank
ZINC
PDB chain5ovi Chain A 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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PDB5ovi Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N879 V883 Y884 D887 F890 L901 E902 H905
Binding residue
(residue number reindexed from 1)		N301 V305 Y306 D309 F312 L323 E324 H327
Annotation score1
Binding affinityMOAD: ic50=21nM
PDBbind-CN: -logKd/Ki=7.68,IC50=21nM
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:5ovi, PDBe:5ovi, PDBj:5ovi
PDBsum5ovi
PubMed30683722
UniProtQ07889|SOS1_HUMAN Son of sevenless homolog 1 (Gene Name=SOS1)

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