Structure of PDB 5xhs Chain A Binding Site BS01

Receptor Information
>5xhs Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSSSMADFRKFFAKAKHIVIISGAGVSAESGVPTFRGAGGYWRKWQAQDL
ATPLAFAHNPSRVWEFYHYRREVMGSKEPNAGHRAIAECETRLGKQGRRV
VVITQNIDELHRKAGTKNLLEIHGSLFKTRCTSCGVVAENYKSPICPALS
GKGAPEPGTQDASIPVEKLPRCEEAGCGGLLRPHVVWFGENLDPAILEEV
DRELAHCDLCLVVGTSSVVYPAAMFAPQVAARGVPVAEFNTETTFRFHFQ
GPCGTTLPEALA
Ligand information
Ligand IDSLL
InChIInChI=1S/C10H18N2O5/c11-7(10(16)17)3-1-2-6-12-8(13)4-5-9(14)15/h7H,1-6,11H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyZAFOVBXOMIXMTH-ZETCQYMHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)CCCCNC(=O)CCC(=O)O
CACTVS 3.370N[CH](CCCCNC(=O)CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0C(CCNC(=O)CCC(=O)O)CC(C(=O)O)N
OpenEye OEToolkits 1.7.0C(CCNC(=O)CCC(=O)O)C[C@@H](C(=O)O)N
CACTVS 3.370N[C@@H](CCCCNC(=O)CCC(O)=O)C(O)=O
FormulaC10 H18 N2 O5
Name(2S)-2-azanyl-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexanoic acid;
6-N-succinyl-L-lysine
ChEMBL
DrugBank
ZINCZINC000071754172
PDB chain5xhs Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xhs Interactions between sirtuins and fluorogenic small-molecule substrates offer insights into inhibitor design
Resolution2.19 Å
Binding residue
(original residue number in PDB)		Y102 R105 H158 V221 Y255
Binding residue
(residue number reindexed from 1)		Y67 R70 H123 V186 Y220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.05,Kd=9.01uM
Enzymatic activity
Catalytic site (original residue number in PDB) P68 T69 F70 R71 N141 D143 H158
Catalytic site (residue number reindexed from 1) P33 T34 F35 R36 N106 D108 H123
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:5xhs, PDBe:5xhs, PDBj:5xhs
PDBsum5xhs
PubMed
UniProtQ9NXA8|SIR5_HUMAN NAD-dependent protein deacylase sirtuin-5, mitochondrial (Gene Name=SIRT5)

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