Structure of PDB 6wfg Chain E Binding Site BS02

Receptor Information
>6wfg Chain E (length=151) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRIELGDVTPHNIKQLKRLNQVIFPVSYNDKFYKDVLEVGELAKLAYFND
IAVGAVCCRVDHSQNQKRLYIMTLGCLAPYRRLGIGTKMLNHVLNICEKD
GTFDNIYLHVQISNESAIDFYRKFGFEIIETKKNYYKRIEPADAHVLQKN
L
Ligand information
Ligand IDU3V
InChIInChI=1S/C24H38N6O4/c1-24(2,3)19-14-18(29(5)28-19)23(34)30-11-9-15(10-12-30)13-17(21(32)25-4)27-22(33)16-7-6-8-20(31)26-16/h14-17H,6-13H2,1-5H3,(H,25,32)(H,26,31)(H,27,33)/t16-,17-/m0/s1
InChIKeySLKUTPSFHQUWLD-IRXDYDNUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(n(C)nc1C(C)(C)C)C(=O)N2CCC(CC2)CC(C(NC)=O)NC(C3CCCC(N3)=O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(n(n1)C)C(=O)N2CCC(CC2)CC(C(=O)NC)NC(=O)C3CCCC(=O)N3
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(n(n1)C)C(=O)N2CCC(CC2)C[C@@H](C(=O)NC)NC(=O)[C@@H]3CCCC(=O)N3
CACTVS 3.385CNC(=O)[C@H](CC1CCN(CC1)C(=O)c2cc(nn2C)C(C)(C)C)NC(=O)[C@@H]3CCCC(=O)N3
CACTVS 3.385CNC(=O)[CH](CC1CCN(CC1)C(=O)c2cc(nn2C)C(C)(C)C)NC(=O)[CH]3CCCC(=O)N3
FormulaC24 H38 N6 O4
Name(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide
ChEMBLCHEMBL4635926
DrugBank
ZINC
PDB chain6wfg Chain E Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6wfg Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		F27 Y31 R62 D64 Y73 M75 Y110 H112 Y138 Y139
Binding residue
(residue number reindexed from 1)		F24 Y28 R59 D61 Y70 M72 Y107 H109 Y135 Y136
Annotation score1
Binding affinityMOAD: ic50=2700nM
BindingDB: Kd=1010nM,IC50=2000nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6wfg, PDBe:6wfg, PDBj:6wfg
PDBsum6wfg
PubMed32550998
UniProtQ9GZZ1|NAA50_HUMAN N-alpha-acetyltransferase 50 (Gene Name=NAA50)

[Back to BioLiP]