Structure of PDB 5xhs Chain A Binding Site BS02

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 IDMCM
InChIInChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
InChIKeyGLNDAGDHSLMOKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CC(=O)Oc2c1ccc(c2)N
CACTVS 3.341CC1=CC(=O)Oc2cc(N)ccc12
ACDLabs 10.04O=C2Oc1cc(ccc1C(=C2)C)N
FormulaC10 H9 N O2
Name7-AMINO-4-METHYL-CHROMEN-2-ONE;
7-AMINO-4-METHYLCOUMARIN
ChEMBLCHEMBL270672
DrugBankDB08168
ZINCZINC000000057949
PDB chain5xhs Chain A Residue 403 [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)		E225 N226 L227 L232
Binding residue
(residue number reindexed from 1)		E190 N191 L192 L197
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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