Structure of PDB 4i5i Chain A Binding Site BS03

Receptor Information

>4i5i Chain A (length=272) Species: 9606 (Homo sapiens)

NTIEDAVKLLQECKKIIVLTGAGVSVSCGIPDFRSRDGIYARLAVDFPDL
PDPQAMFDIEYFRKDPRPFFKFAKEIYPGQFQPSLCHKFIALSDKEGKLL
RNYTQNIDTLEQVAGIQRIIQCHGSFATASCLICKYKVDCEAVRGDIFNQ
VVPRCPRCPADEPLAIMKPEIVFFGENLPEQFHRAMKYDKDEVDLLIVIG
SSLKVRPVALIPSSIPHEVPQILINREPLPHLHFDVELLGDCDVIINELC
HRLGGEYAKLCCNPVKLSEITE

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 4i5i Chain A Residue 603

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4i5i The 2.5 angstrom crystal structure of the SIRT1 catalytic domain bound to nicotinamide adenine dinucleotide (NAD+) and an indole (EX527 analogue) reveals a novel mechanism of histone deacetylase inhibition.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): C371 C374 C395 C398
• Binding residue (residue number reindexed from 1): C131 C134 C155 C158
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): P271 D272 F273 R274 N346 D348 H363
• Catalytic site (residue number reindexed from 1): P31 D32 F33 R34 N106 D108 H123
• Enzyme Commision number: 2.3.1.-
  2.3.1.286: protein acetyllysine N-acetyltransferase.

Gene Ontology

Molecular Function

• GO:0070403 NAD+ binding

External links

• PDB: RCSB:4i5i, PDBe:4i5i, PDBj:4i5i
• PDBsum: 4i5i
• PubMed: 23311358
• UniProt: Q96EB6|SIR1_HUMAN NAD-dependent protein deacetylase sirtuin-1 (Gene Name=SIRT1)