Structure of PDB 4uua Chain A Binding Site BS03

Receptor Information
>4uua 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 IDNX6
InChIInChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyXYXYXSKSTZAEJW-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(O)=O
ACDLabs 12.01O=C(O)C(NC(=O)OCc1ccccc1)CC(=O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)NC(CC(=O)O)C(=O)O
CACTVS 3.370OC(=O)C[CH](NC(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)N[C@@H](CC(=O)O)C(=O)O
FormulaC12 H13 N O6
NameN-[(benzyloxy)carbonyl]-L-aspartic acid
ChEMBLCHEMBL1222275
DrugBank
ZINCZINC000001700285
PDB chain4uua Chain D Residue 1300 [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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PDB4uua Chemical Probing of the Human Sirtuin 5 Active Site Reveals its Substrate Acyl Specificity and Peptide-Based Inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A82 Y98 R101 N137 I138 V216 V217 F219
Binding residue
(residue number reindexed from 1)		A48 Y64 R67 N103 I104 V182 V183 F185
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:4uua, PDBe:4uua, PDBj:4uua
PDBsum4uua
PubMed25111069
UniProtQ6DHI5|SIR5_DANRE NAD-dependent protein deacylase sirtuin-5, mitochondrial (Gene Name=sirt5)

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