Structure of PDB 4uu7 Chain A Binding Site BS03

Receptor Information

>4uu7 Chain A (length=262) Species: 7955 (Danio rerio)

DLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATP
EAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVII
TQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKG
APDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERE
LEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQKYHFE
GPCGSTLPPALE

Ligand information

• Ligand ID: JO3
• InChI: InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m1/s1
• InChIKey: WXUAQHNMJWJLTG-GSVOUGTGSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(CC(=O)O)C(=O)O
  CACTVS 3.385: C[C@H](CC(O)=O)C(O)=O
  CACTVS 3.385: C[CH](CC(O)=O)C(O)=O
  ACDLabs 12.01: O=C(O)CC(C(=O)O)C
• Formula: C5 H8 O4
• Name: (2R)-2-methylbutanedioic acid
• ZINC: ZINC000000391200
• PDB chain: 4uu7 Chain D Residue 1009

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uu7 Chemical Probing of the Human Sirtuin 5 Active Site Reveals its Substrate Acyl Specificity and Peptide-Based Inhibitors.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): A82 Y98 R101 V217 F219
• Binding residue (residue number reindexed from 1): A48 Y64 R67 V183 F185
• Annotation score: 1

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

External links

• PDB: RCSB:4uu7, PDBe:4uu7, PDBj:4uu7
• PDBsum: 4uu7
• PubMed: 25111069
• UniProt: Q6DHI5|SIR5_DANRE NAD-dependent protein deacylase sirtuin-5, mitochondrial (Gene Name=sirt5)