Structure of PDB 6zir Chain A Binding Site BS03

Receptor Information
>6zir Chain A (length=163) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGMRDQYMRTGEGFLCVFAINNSKSFADINLYREQIKRVKDS
DDVPMVLVGNKSDLPTRTVDTKQAHELAKSYGIPFIETSAKTRQGVEDAF
YTLVREIRQYRMK
Ligand information
Ligand IDEZZ
InChIInChI=1S/C19H19N3O2/c1-22(2)10-16-17(13-5-3-4-6-15(13)20-16)18-14-9-11(23)7-8-12(14)19(24)21-18/h3-9,18,20,23H,10H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyMPCMVISHWIWVIQ-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)Cc1[nH]c2ccccc2c1[C@H]3NC(=O)c4ccc(O)cc34
CACTVS 3.385CN(C)Cc1[nH]c2ccccc2c1[CH]3NC(=O)c4ccc(O)cc34
OpenEye OEToolkits 2.0.6CN(C)Cc1c(c2ccccc2[nH]1)C3c4cc(ccc4C(=O)N3)O
OpenEye OEToolkits 2.0.6CN(C)Cc1c(c2ccccc2[nH]1)[C@@H]3c4cc(ccc4C(=O)N3)O
FormulaC19 H19 N3 O2
Name(3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one
ChEMBLCHEMBL4796065
DrugBank
ZINC
PDB chain6zir Chain A Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zir Drugging all RAS isoforms with one pocket.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L6 V7 E37 S39 D54 L56 Y71 T74 G75
Binding residue
(residue number reindexed from 1)		L6 V7 E37 S39 D54 L56 Y65 T68 G69
Annotation score1
Binding affinityMOAD: Kd=33uM
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0003925 G protein activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0019003 GDP binding
GO:0044877 protein-containing complex binding
Biological Process
GO:0000165 MAPK cascade
GO:0001938 positive regulation of endothelial cell proliferation
GO:0007165 signal transduction
GO:0007265 Ras protein signal transduction
GO:0045445 myoblast differentiation
Cellular Component
GO:0000139 Golgi membrane
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0070062 extracellular exosome
GO:0070821 tertiary granule membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6zir, PDBe:6zir, PDBj:6zir
PDBsum6zir
PubMed32779487
UniProtP01111|RASN_HUMAN GTPase NRas (Gene Name=NRAS)

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