Structure of PDB 6pi1 Chain A Binding Site BS03

Receptor Information
>6pi1 Chain A (length=345) Species: 1658765 (Marinobacter subterrani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEI
LEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMR
ARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERA
AFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHH
GNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIV
FPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTS
GDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGKS
Ligand information
Ligand IDB3N
InChIInChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyMXWDSZWTBOCWBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NO)CCCCCCNC(=O)c1ccc(N(C)C)cc1
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO
FormulaC16 H25 N3 O3
Name4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide;
M344
ChEMBLCHEMBL140000
DrugBankDB02565
ZINCZINC000012502280
PDB chain6pi1 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pi1 Structure and Function of the Acetylpolyamine Amidohydrolase from the Deep Earth HalophileMarinobacter subterrani.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D19 D117 H158 H159 Y168 D195 H197 F225 I291 Y323
Binding residue
(residue number reindexed from 1)		D21 D119 H160 H161 Y170 D197 H199 F227 I293 Y325
Annotation score1
Binding affinityMOAD: ic50=160uM
PDBbind-CN: -logKd/Ki=3.80,IC50=160uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity
GO:0046872 metal ion binding
Biological Process
GO:0006338 chromatin remodeling

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Molecular Function
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Biological Process
External links
PDB RCSB:6pi1, PDBe:6pi1, PDBj:6pi1
PDBsum6pi1
PubMed31436969
UniProtA0A0J7JFD7

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