Structure of PDB 8szu Chain B Binding Site BS03

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 402 [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)		A24 I31 H143 H144 G152 F153 D181 H183 F209 Y313
Binding residue
(residue number reindexed from 1)		A16 I23 H116 H117 G125 F126 D154 H156 F182 Y286
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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