Structure of PDB 8szu Chain B Binding Site BS02

Receptor Information
>8szu Chain B (length=342) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKIGYVWDTLYSWVDAANLSKRIQPITHHMNHPDTKRRFNELVMTSGQID
FLTPIKPYPATDADILRVHDKQLLDNAKNGGIEIAYLSAGGAIELTKKVI
SGELHTGYALVSPPGHHATKKDSMGFCIFNNTSIAAAYAKDILGLKRVAI
VDWDVHHGNGTQDIWWEDSSVLTISIHQNKCFPTNSGFINERGAGNGFGY
NLNIPLPPGSGNGAYIYAFEKVIVPALKKYEPELIIVGSGFDASILDPLS
RMMVSSEGFKKMASLILEVSNEINGGKCLFVQEGGYSPHYLPFCGLAVIE
ALTGMHTLDDPLIDMVGEMGGNELLPHEKKVVDECANLIADI
Ligand information
Ligand IDX4U
InChIInChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)
InChIKeyVLIUIBXPEDFJRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3Cl
OpenEye OEToolkits 2.0.7c1ccc(cc1)N(c2ccccc2Cl)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO
ACDLabs 12.01ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1Cl)c1ccccc1
FormulaC24 H26 Cl N5 O3
NameCitarinostat;
2-[(2-chlorophenyl)(phenyl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
ChEMBLCHEMBL3693786
DrugBankDB15449
ZINCZINC000098023187
PDB chain8szu Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8szu Structure and Function of Kdac1, a Class II Deacetylase from the Multidrug-Resistant Pathogen Acinetobacter baumannii .
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L273 L339 M342 M346
Binding residue
(residue number reindexed from 1)		L246 L312 M315 M319
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity
GO:0046872 metal ion binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0006338 chromatin remodeling
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8szu, PDBe:8szu, PDBj:8szu
PDBsum8szu
PubMed37624144
UniProtR8YPJ7

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