Structure of PDB 6pde Chain A Binding Site BS02

Receptor Information
>6pde Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRFH
LGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKTL
YFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQRR
GYGRFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRSYWSSVLLENLRDL
SIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHVICVTPKLVEEHLKSAQ
YKKPPITVDSVCLKWAPP
Ligand information
Ligand IDO9V
InChIInChI=1S/C17H19FN2O4S/c1-3-9-24-13-10-12(2)16(18)15(11-13)17(21)19-20-25(22,23)14-7-5-4-6-8-14/h4-8,10-11,20H,3,9H2,1-2H3,(H,19,21)
InChIKeyGOFZTZBCDBZRIA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C
ACDLabs 12.01C(=O)(c1c(c(cc(c1)OCCC)C)F)NNS(c2ccccc2)(=O)=O
CACTVS 3.385CCCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
FormulaC17 H19 F N2 O4 S
Name2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide
ChEMBLCHEMBL4560554
DrugBank
ZINC
PDB chain6pde Chain A Residue 806 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6pde Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		F600 I649 Q654 R655 G657 G659 R660 S690 S693
Binding residue
(residue number reindexed from 1)		F94 I143 Q148 R149 G151 G153 R154 S184 S187
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:6pde, PDBe:6pde, PDBj:6pde
PDBsum6pde
PubMed32118427
UniProtQ9H7Z6|KAT8_HUMAN Histone acetyltransferase KAT8 (Gene Name=KAT8)

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