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Receptor Information

>6bvm 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 ID

EBV

InChI

InChI=1S/C26H28ClN5O/c27-20-5-6-25-22(8-20)17(10-30-25)11-31-12-18-14-32(15-19(18)13-31)26(33)23(28)7-16-9-29-24-4-2-1-3-21(16)24/h1-6,8-10,18-19,23,29-30H,7,11-15,28H2/t18-,19+,23-/m0/s1

InChIKey

HTHTZBDFQBOXDD-YYDVJCTNSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N3C[C@H]4CN(C[C@H]4C3)Cc5c[nH]c6c5cc(cc6)Cl)N
CACTVS 3.385	N[CH](Cc1c[nH]c2ccccc12)C(=O)N3C[CH]4CN(C[CH]4C3)Cc5c[nH]c6ccc(Cl)cc56
ACDLabs 12.01	n5cc(CC(C(=O)N3CC4CN(Cc2c1c(ccc(Cl)c1)nc2)CC4C3)N)c6c5cccc6
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CC4CN(CC4C3)Cc5c[nH]c6c5cc(cc6)Cl)N
CACTVS 3.385	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3C[C@@H]4CN(C[C@@H]4C3)Cc5c[nH]c6ccc(Cl)cc56

Formula

C26 H28 Cl N5 O

Name

(2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one

ChEMBL

DrugBank

ZINC

PDB chain

6bvm Chain B Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6bvm Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
Resolution	1.796 Å
Binding residue (original residue number in PDB)	M878 N879 F890 K898 L901 E902 H905
Binding residue (residue number reindexed from 1)	M301 N302 F313 K321 L324 E325 H328
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0005085	guanyl-nucleotide exchange factor activity

	Biological Process
GO:0007264	small GTPase-mediated signal transduction

PDB	RCSB:6bvm, PDBe:6bvm, PDBj:6bvm
PDBsum	6bvm
PubMed	29856609
UniProt	Q07889\|SOS1_HUMAN Son of sevenless homolog 1 (Gene Name=SOS1)

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Structure of PDB 6bvm Chain B Binding Site BS01