Structure of PDB 7avs Chain B Binding Site BS01

Receptor Information
>7avs Chain B (length=462) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQMRLPSADVYRFAEPDSEENIIFEGIPIIKAGTVIKLIERLTYHMYADP
NFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPLS
AELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTV
RGKAMKKWVESITKIIQRKKIARFQSSPPTVEWHISRPGHIETFDLLTLH
PIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTN
LTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNS
SPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFF
GIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYC
LRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKK
YSYPLKSPGVRP
Ligand information
Ligand IDS3Q
InChIInChI=1S/C20H20F3N3O2/c1-11(13-6-5-7-14(8-13)20(21,22)23)24-19-15-9-17(27-3)18(28-4)10-16(15)25-12(2)26-19/h5-11H,1-4H3,(H,24,25,26)/t11-/m1/s1
InChIKeyUWEJNKMEGIGAGY-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2cc(c(cc2c(n1)NC(C)c3cccc(c3)C(F)(F)F)OC)OC
CACTVS 3.385COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)C(F)(F)F)c2cc1OC
CACTVS 3.385COc1cc2nc(C)nc(N[C@H](C)c3cccc(c3)C(F)(F)F)c2cc1OC
OpenEye OEToolkits 2.0.7Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cccc(c3)C(F)(F)F)OC)OC
FormulaC20 H20 F3 N3 O2
Name6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
ChEMBLCHEMBL5084571
DrugBank
ZINC
PDB chain7avs Chain B 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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PDB7avs One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		M878 N879 Y884 F890 K898 L901 E902 H905
Binding residue
(residue number reindexed from 1)		M298 N299 Y304 F310 K318 L321 E322 H325
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
View graph for
Biological Process
External links
PDB RCSB:7avs, PDBe:7avs, PDBj:7avs
PDBsum7avs
PubMed33719426
UniProtQ07889|SOS1_HUMAN Son of sevenless homolog 1 (Gene Name=SOS1)

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