Structure of PDB 4us1 Chain R Binding Site BS01

Receptor Information
>4us1 Chain R (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQ
IKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTR
QGVEDAFYTLVREIRQH
Ligand information
Ligand IDL71
InChIInChI=1S/C13H16N2O2/c1-2-15-12(16)7-11(13(15)17)10-5-3-4-9(6-10)8-14/h3-6,11H,2,7-8,14H2,1H3/t11-/m0/s1
InChIKeyAJBOSGPUTQMKJM-NSHDSACASA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2N(C(=O)CC2c1cccc(c1)CN)CC
OpenEye OEToolkits 1.7.6CCN1C(=O)CC(C1=O)c2cccc(c2)CN
CACTVS 3.385CCN1C(=O)C[C@H](C1=O)c2cccc(CN)c2
CACTVS 3.385CCN1C(=O)C[CH](C1=O)c2cccc(CN)c2
OpenEye OEToolkits 1.7.6CCN1C(=O)C[C@H](C1=O)c2cccc(c2)CN
FormulaC13 H16 N2 O2
Name(3S)-3-[3-(aminomethyl)phenyl]-1-ethylpyrrolidine-2,5-dione
ChEMBL
DrugBank
ZINCZINC000263620237
PDB chain4us1 Chain R Residue 1167 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4us1 Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		V14 G15 C118 D119
Binding residue
(residue number reindexed from 1)		V15 G16 C119 D120
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
Biological Process
GO:0007165 signal transduction
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4us1, PDBe:4us1, PDBj:4us1
PDBsum4us1
PubMed25695162
UniProtP01112|RASH_HUMAN GTPase HRas (Gene Name=HRAS)

[Back to BioLiP]