Structure of PDB 4ury Chain S Binding Site BS01

Receptor Information
>4ury Chain S (length=449) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QMRLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTY
HMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPELKRFRKEYIQPVQ
LRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKI
IQRKKIAFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLY
RAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLE
ERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSR
QKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKTEEGNPE
VLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRFFENLNP
MGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRPSNP
Ligand information
Ligand IDRV1
InChIInChI=1S/C10H12N2O3S/c11-8-3-5-9(6-4-8)16(14,15)12-10(13)7-1-2-7/h3-7H,1-2,11H2,(H,12,13)
InChIKeyKTKSMAGLIAHVSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC(=O)C1CC1)c2ccc(N)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1N)S(=O)(=O)NC(=O)C2CC2
CACTVS 3.385Nc1ccc(cc1)[S](=O)(=O)NC(=O)C2CC2
FormulaC10 H12 N2 O3 S
NameN-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide
ChEMBLCHEMBL3414693
DrugBank
ZINC
PDB chain4ury Chain R Residue 1167 [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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PDB4ury Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		S908 H911 Y912
Binding residue
(residue number reindexed from 1)		S312 H315 Y316
Annotation score1
Binding affinityMOAD: Kd=6mM
PDBbind-CN: -logKd/Ki=2.22,Kd=6.0mM
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
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Biological Process
External links
PDB RCSB:4ury, PDBe:4ury, PDBj:4ury
PDBsum4ury
PubMed25695162
UniProtQ07889|SOS1_HUMAN Son of sevenless homolog 1 (Gene Name=SOS1)

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