Structure of PDB 6eqs Chain C Binding Site BS01

Receptor Information
>6eqs Chain C (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDPFTARPSSSMADFRKFFAKAKHIVIISGAGVSAESGVPTFRGAGGYWR
KWQAQDLATPLAFAHNPSRVWEFYHYRREVMGSKEPNAGHRAIAECETRL
GKQGRRVVVITQNIDELHRKAGTKNLLEIHGSLFKTRCTSCGVVAENYKS
PICPALSGKGAPEPGTQDASIPVEKLPRCEEAGCGGLLRPHVVWFGENLD
PAILEEVDRELAHCDLCLVVGTSSVVYPAAMFAPQVAARGVPVAEFNTET
TPATNRFRFHFQGPCGTTLPEALA
Ligand information
Ligand IDBU2
InChIInChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
InChIKeyPUPZLCDOIYMWBV-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OCCC(O)C
OpenEye OEToolkits 1.5.0C[C@@H](CCO)O
CACTVS 3.341C[CH](O)CCO
CACTVS 3.341C[C@H](O)CCO
OpenEye OEToolkits 1.5.0CC(CCO)O
FormulaC4 H10 O2
Name1,3-BUTANEDIOL
ChEMBLCHEMBL1231501
DrugBankDB02202
ZINCZINC000001867144
PDB chain6eqs Chain B Residue 409 [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)		V253 P280
Binding residue
(residue number reindexed from 1)		V225 P252
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) P40 T41 F42 R43 N113 D115 H130
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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