Structure of PDB 4uub Chain A Binding Site BS03

Receptor Information
>4uub Chain A (length=262) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATP
EAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVII
TQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKG
APDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERE
LEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQKYHFE
GPCGSTLPPALE
Ligand information
Ligand IDSU8
InChIInChI=1S/C8H14O4/c1-2-3-4-6(8(11)12)5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/t6-/m1/s1
InChIKeyWOPLHDNLGYOSPG-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCC(CC(=O)O)C(=O)O
CACTVS 3.385CCCC[C@H](CC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C(CC(=O)O)CCCC
CACTVS 3.385CCCC[CH](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CCCC[C@H](CC(=O)O)C(=O)O
FormulaC8 H14 O4
Name(2R)-2-butylbutanedioic acid;
(2R)-2-butylsuccinic acid
ChEMBL
DrugBank
ZINCZINC000003198940
PDB chain4uub Chain D Residue 1004 [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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PDB4uub Chemical Probing of the Human Sirtuin 5 Active Site Reveals its Substrate Acyl Specificity and Peptide-Based Inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y98 R101 H154 V217
Binding residue
(residue number reindexed from 1)		Y64 R67 H120 V183
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P64 T65 F66 R67 N137 D139 H154
Catalytic site (residue number reindexed from 1) P30 T31 F32 R33 N103 D105 H120
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0036054 protein-malonyllysine demalonylase activity
GO:0036055 protein-succinyllysine desuccinylase activity
GO:0070403 NAD+ binding

View graph for
Molecular Function
External links
PDB RCSB:4uub, PDBe:4uub, PDBj:4uub
PDBsum4uub
PubMed25111069
UniProtQ6DHI5|SIR5_DANRE NAD-dependent protein deacylase sirtuin-5, mitochondrial (Gene Name=sirt5)

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