Structure of PDB 6eqs Chain D Binding Site BS01

Receptor Information
>6eqs Chain D (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIDPFTARPSSSMADFRKFFAKAKHIVIISGAGVSAESGVPTFRGAGGYW
RKWQAQDLATPLAFAHNPSRVWEFYHYRREVMGSKEPNAGHRAIAECETR
LGKQGRRVVVITQNIDELHRKAGTKNLLEIHGSLFKTRCTSCGVVAENYK
SPICPALSGKGAPEPGTQDASIPVEKLPRCEEAGCGGLLRPHVVWFGENL
DPAILEEVDRELAHCDLCLVVGTSSVVYPAAMFAPQVAARGVPVAEFNTE
TTPATNRFRFHFQGPCGTTLPEALA
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain6eqs Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6eqs Mechanism-Based Inhibitors of the Human Sirtuin 5 Deacylase: Structure-Activity Relationship, Biostructural, and Kinetic Insight.
Resolution1.32 Å
Binding residue
(original residue number in PDB)		C166 C169 C207 C212
Binding residue
(residue number reindexed from 1)		C139 C142 C180 C185
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P68 T69 F70 R71 N141 D143 H158
Catalytic site (residue number reindexed from 1) P41 T42 F43 R44 N114 D116 H131
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:6eqs, PDBe:6eqs, PDBj:6eqs
PDBsum6eqs
PubMed29044784
UniProtQ9NXA8|SIR5_HUMAN NAD-dependent protein deacylase sirtuin-5, mitochondrial (Gene Name=SIRT5)

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