Structure of PDB 6fa2 Chain C Binding Site BS03

Receptor Information
>6fa2 Chain C (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTDSYRKQVVIDG
ETCLLDILDTAGSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKR
VKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGV
DDAFYTLVREIRKHK
Ligand information
Ligand IDD2W
InChIInChI=1S/C26H29N3O5/c1-29(2)14-15-32-19-12-10-18(11-13-19)26(30)27-16-20-17-33-23-8-4-6-21(25(23)34-20)22-7-5-9-24(28-22)31-3/h4-13,20H,14-17H2,1-3H3,(H,27,30)/t20-/m1/s1
InChIKeySEONIINQKDOTIR-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(n1)c2cccc3OC[CH](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23
CACTVS 3.385COc1cccc(n1)c2cccc3OC[C@@H](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23
OpenEye OEToolkits 2.0.6CN(C)CCOc1ccc(cc1)C(=O)NCC2COc3cccc(c3O2)c4cccc(n4)OC
OpenEye OEToolkits 2.0.6CN(C)CCOc1ccc(cc1)C(=O)NC[C@@H]2COc3cccc(c3O2)c4cccc(n4)OC
FormulaC26 H29 N3 O5
Name4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6fa2 Chain C Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fa2 Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S39 D54 T74
Binding residue
(residue number reindexed from 1)		S41 D56 T72
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6fa2, PDBe:6fa2, PDBj:6fa2
PDBsum6fa2
PubMed30093669
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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