Structure of PDB 6oio Chain A Binding Site BS01

Receptor Information
>6oio Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRF
HLGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKT
LYFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQR
RGYGRFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRSYWSWVLLENLRD
FRGTLSIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHVICVTPKLVEEH
LKSAQYKKPPITVDSVCLKWAPP
Ligand information
Ligand IDML7
InChIInChI=1S/C19H16N2O3S/c22-19(20-21-25(23,24)18-12-5-2-6-13-18)17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1-14,21H,(H,20,22)
InChIKeyHWMDJNJNDQETFD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(c1cccc(c1)c2ccccc2)(NNS(=O)(c3ccccc3)=O)=O
CACTVS 3.385O=C(NN[S](=O)(=O)c1ccccc1)c2cccc(c2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cccc(c2)C(=O)NNS(=O)(=O)c3ccccc3
FormulaC19 H16 N2 O3 S
NameN'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
ChEMBLCHEMBL4562274
DrugBank
ZINC
PDB chain6oio Chain A Residue 801 [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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PDB6oio Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L601 I649 Q654 R655 G657 G659 R660 S684 S690 S693
Binding residue
(residue number reindexed from 1)		L96 I144 Q149 R150 G152 G154 R155 S179 S185 S188
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.54,IC50=0.29uM
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:6oio, PDBe:6oio, PDBj:6oio
PDBsum6oio
PubMed31256587
UniProtQ9H7Z6|KAT8_HUMAN Histone acetyltransferase KAT8 (Gene Name=KAT8)

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