Structure of PDB 6bvi Chain B Binding Site BS01

Receptor Information
>6bvi Chain B (length=469) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQMRLPSADVYRFAEPDSEENIIFEEGIPIIKAGTVIKLIERLTYHMYAD
PNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPL
SAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGT
VRGKAMKKWVESITKIIQRKKIANITFQSSPPTVEWHISRPGHIETFDLL
TLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRH
TTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSA
MNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCV
PFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQ
PYCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRF
PKKYSYPLKSPGVRPSNPR
Ligand information
Ligand IDEC4
InChIInChI=1S/C25H27Cl2N5O/c26-17-2-4-23-21(10-17)16(13-29-23)14-32-7-5-19(6-8-32)31-25(33)22(28)9-15-12-30-24-11-18(27)1-3-20(15)24/h1-4,10-13,19,22,29-30H,5-9,14,28H2,(H,31,33)/t22-/m0/s1
InChIKeyAQHKBYHDRXLQLW-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)[nH]cc2C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
CACTVS 3.385N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45
CACTVS 3.385N[CH](Cc1c[nH]c2cc(Cl)ccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)[nH]cc2CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
ACDLabs 12.01n4cc(CC(C(NC3CCN(Cc2c1c(ccc(Cl)c1)nc2)CC3)=O)N)c5c4cc(Cl)cc5
FormulaC25 H27 Cl2 N5 O
Name6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
ChEMBLCHEMBL4160484
DrugBank
ZINC
PDB chain6bvi Chain B Residue 2001 [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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PDB6bvi Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
Resolution1.746 Å
Binding residue
(original residue number in PDB)		M878 N879 Y884 F890 K898 E902 H905
Binding residue
(residue number reindexed from 1)		M301 N302 Y307 F313 K321 E325 H328
Annotation score1
Binding affinityBindingDB: EC50=1400nM
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:6bvi, PDBe:6bvi, PDBj:6bvi
PDBsum6bvi
PubMed29856609
UniProtQ07889|SOS1_HUMAN Son of sevenless homolog 1 (Gene Name=SOS1)

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