Structure of PDB 4urv Chain S Binding Site BS01

Receptor Information
>4urv Chain S (length=450) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTYHM
YADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPSAELKRFRKEYIQP
VQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESIT
KIIQRKKIAQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDL
YRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENL
EERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPS
RQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKTEEGNP
EVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRFFENLN
PMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRPSNP
Ligand information
Ligand IDUMK
InChIInChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2
InChIKeyQNLXJYQUWCNYBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C2(CCNCC2)O)Br
CACTVS 3.385OC1(CCNCC1)c2ccc(Br)cc2
ACDLabs 12.01Brc1ccc(cc1)C2(O)CCNCC2
FormulaC11 H14 Br N O
Name4-(4-BROMOPHENYL)PIPERIDIN-4-OL
ChEMBLCHEMBL1505419
DrugBank
ZINCZINC000000155093
PDB chain4urv Chain S Residue 2047 [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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PDB4urv Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		M878 N879 Y884 D887 F890 L901
Binding residue
(residue number reindexed from 1)		M283 N284 Y289 D292 F295 L306
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.77,Kd=1.7mM
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:4urv, PDBe:4urv, PDBj:4urv
PDBsum4urv
PubMed25695162
UniProtQ07889|SOS1_HUMAN Son of sevenless homolog 1 (Gene Name=SOS1)

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