Structure of PDB 4urw Chain S Binding Site BS01

Receptor Information
>4urw Chain S (length=453) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QMRLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTY
HMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPSAELKRFRKEYI
QPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVES
ITKIIQRKKIAFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLE
SDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVET
ENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQ
IPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKTEE
GNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRFFE
NLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRP
SNP
Ligand information
Ligand IDDXO
InChIInChI=1S/C16H21N5S/c1-11-5-4-6-12(2)13(11)14-18-15(20-16(19-14)22-3)21-9-7-17-8-10-21/h4-6,17H,7-10H2,1-3H3
InChIKeyBTBDLXYXRSAUSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(SC)nc(nc1N2CCNCC2)c3c(cccc3C)C
CACTVS 3.385CSc1nc(nc(n1)c2c(C)cccc2C)N3CCNCC3
OpenEye OEToolkits 1.7.6Cc1cccc(c1c2nc(nc(n2)SC)N3CCNCC3)C
FormulaC16 H21 N5 S
Name2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE
ChEMBLCHEMBL3414690
DrugBank
ZINCZINC000221483075
PDB chain4urw Chain S Residue 2046 [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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PDB4urw Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
Resolution2.76 Å
Binding residue
(original residue number in PDB)		M878 D887 F890 K898 L901 H905
Binding residue
(residue number reindexed from 1)		M286 D295 F298 K306 L309 H313
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.80,Kd=1.6mM
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:4urw, PDBe:4urw, PDBj:4urw
PDBsum4urw
PubMed25695162
UniProtQ07889|SOS1_HUMAN Son of sevenless homolog 1 (Gene Name=SOS1)

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