Structure of PDB 6fa2 Chain B Binding Site BS03

Receptor Information
>6fa2 Chain B (length=168) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVID
GETCLLDILDTAGHESAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHK
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 B 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 L56 Y71 T74
Binding residue
(residue number reindexed from 1)		S42 D57 L59 Y72 T75
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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