Structure of PDB 4uru Chain S Binding Site BS01

Receptor Information
>4uru Chain S (length=452) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTYH
MYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPSAELKRFRKEYIQ
PVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESI
TKIIQRKKIAFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLES
DLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETE
NLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQI
PSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKTEEG
NPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRFFEN
LNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRPS
NP
Ligand information
Ligand ID6W2
InChIInChI=1S/C10H10N2O3S2/c1-15-8-2-4-9(5-3-8)17(13,14)12-10-11-6-7-16-10/h2-7H,1H3,(H,11,12)
InChIKeyFCHMFOFNAFKQJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1nccs1)c2ccc(OC)cc2
OpenEye OEToolkits 1.7.6COc1ccc(cc1)S(=O)(=O)Nc2nccs2
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)Nc2sccn2
FormulaC10 H10 N2 O3 S2
Name4-METHOXY-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE
ChEMBLCHEMBL3414689
DrugBank
ZINCZINC000000211272
PDB chain4uru Chain S Residue 2046 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uru Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
Resolution2.83 Å
Binding residue
(original residue number in PDB)		M878 N879 Y884 F890 L901 H905
Binding residue
(residue number reindexed from 1)		M285 N286 Y291 F297 L308 H312
Annotation score1
Binding affinityPDBbind-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

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Molecular Function
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Biological Process
External links
PDB RCSB:4uru, PDBe:4uru, PDBj:4uru
PDBsum4uru
PubMed25695162
UniProtQ07889|SOS1_HUMAN Son of sevenless homolog 1 (Gene Name=SOS1)

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