Structure of PDB 6wf5 Chain A Binding Site BS02

Receptor Information
>6wf5 Chain A (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIELGDVTPHNIKQLKRLNQVIFPVSYNDKFYKDVLEVGELAKLAYFNDI
AVGAVCCRVDHSQNQKRLYIMTLGCLAPYRRLGIGTKMLNHVLNICEKDG
TFDNIYLHVQISNESAIDFYRKFGFEIIETKKNYYKRIEPADAHVLQKNL
KVPSGQNADVQKTDN
Ligand information
Ligand IDU44
InChIInChI=1S/C11H22N2O3S/c1-11(2,3)9(15)10(16)13-5-4-8(14)12-6-7-17/h9,15,17H,4-7H2,1-3H3,(H,12,14)(H,13,16)/t9-/m0/s1
InChIKeyYIIGMETYCAAZBV-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.385CC(C)(C)[CH](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 2.0.7CC(C)(C)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.385CC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 12.01C(S)CNC(CCNC(=O)C(C(C)(C)C)O)=O
FormulaC11 H22 N2 O3 S
Name(2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
ChEMBL
DrugBank
ZINC
PDB chain6wf5 Chain C Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6wf5 Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		L77 G78 C79 R84 F123 Y124
Binding residue
(residue number reindexed from 1)		L73 G74 C75 R80 F119 Y120
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.258: N-terminal methionine N(alpha)-acetyltransferase NatE.
Gene Ontology
Molecular Function
GO:0004596 peptide alpha-N-acetyltransferase activity
GO:0005515 protein binding
GO:0010485 histone H4 acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0061733 peptide-lysine-N-acetyltransferase activity
GO:0120518 peptide-methionine-alpha-N-acetyltransferase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006474 N-terminal protein amino acid acetylation
GO:0007064 mitotic sister chromatid cohesion
GO:0034087 establishment of mitotic sister chromatid cohesion
GO:0071962 mitotic sister chromatid cohesion, centromeric
Cellular Component
GO:0005634 nucleus
GO:0005730 nucleolus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0031415 NatA complex
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6wf5, PDBe:6wf5, PDBj:6wf5
PDBsum6wf5
PubMed32550998
UniProtQ9GZZ1|NAA50_HUMAN N-alpha-acetyltransferase 50 (Gene Name=NAA50)

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