Structure of PDB 6wfn Chain A Binding Site BS02

Receptor Information
>6wfn Chain A (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 IDU2J
InChIInChI=1S/C23H24N10O5S/c1-24-19(35)15-10-39-21(26-15)16-7-13(25-20(36)14-8-17(34)32(2)23(38)27-14)9-33(16)22(37)12-5-3-11(4-6-12)18-28-30-31-29-18/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,24,35)(H,25,36)(H,27,38)(H,28,29,30,31)/t13-,14-,16-/m0/s1
InChIKeySYFLGRBSBZONAM-DZKIICNBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1csc(n1)[CH]2C[CH](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[CH]5CC(=O)N(C)C(=O)N5
ACDLabs 12.01c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc(cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1csc(n1)[C@@H]2C[C@@H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N(C(=O)N5)C
CACTVS 3.385CNC(=O)c1csc(n1)[C@@H]2C[C@@H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N(C)C(=O)N5
OpenEye OEToolkits 2.0.7CNC(=O)c1csc(n1)C2CC(CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)C5CC(=O)N(C(=O)N5)C
FormulaC23 H24 N10 O5 S
Name(4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
ChEMBLCHEMBL4645901
DrugBank
ZINC
PDB chain6wfn Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6wfn Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Resolution1.07 Å
Binding residue
(original residue number in PDB)		F27 P28 V29 Y31 Y73 M75 H112 Y138 Y139 K140 R141
Binding residue
(residue number reindexed from 1)		F24 P25 V26 Y28 Y70 M72 H109 Y135 Y136 K137 R138
Annotation score1
Binding affinityMOAD: Kd=27nM
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
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Cellular Component
External links
PDB RCSB:6wfn, PDBe:6wfn, PDBj:6wfn
PDBsum6wfn
PubMed32550998
UniProtQ9GZZ1|NAA50_HUMAN N-alpha-acetyltransferase 50 (Gene Name=NAA50)

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