Structure of PDB 6gj6 Chain A Binding Site BS02

Receptor Information
>6gj6 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]
MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVK
DSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDD
AFYTLVREIRKHK
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 chain6gj6 Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gj6 Drugging an undruggable pocket on KRAS.
Resolution1.761 Å
Binding residue
(original residue number in PDB)		K5 L6 V7 E37 D54 L56 Y71 T74 G75
Binding residue
(residue number reindexed from 1)		K5 L6 V7 E37 D54 L56 Y67 T70 G71
Annotation score1
Binding affinityMOAD: Kd=20.4uM
PDBbind-CN: -logKd/Ki=4.70,Kd=20uM
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

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Biological Process
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Cellular Component
External links
PDB RCSB:6gj6, PDBe:6gj6, PDBj:6gj6
PDBsum6gj6
PubMed31332011
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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