Structure of PDB 4rmg Chain A

Receptor sequence

>4rmgA (length=297) Species: 9606 (Homo sapiens)

HMERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPLYDN
LEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLK
DKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPL
SWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDL
LLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDGMIMGLGGGMDF
DSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS

3D structure

• PDB: 4rmg Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
• Chain: A
• Resolution: 1.88 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): P94 D95 F96 R97 N168 D170 H187
• Catalytic site (residue number reindexed from 1): P41 D42 F43 R44 N112 D114 H131
• Enzyme Commision number: 2.3.1.-
  2.3.1.286: protein acetyllysine N-acetyltransferase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	ZN	A	C195 C200 C221 C224	C139 C144 C165 C168
BS02	3TE	A	I93 F96 F119 F131 L138 Y139 P140 F143 I169 D170 F190 I232 V233 F234	I40 F43 F63 F75 L82 Y83 P84 F87 I113 D114 F134 I176 V177 F178	MOAD: ic50=0.14uM BindingDB: IC50=>10000nM
BS03	NAD	A	G84 A85 G86 T89 P94 D95 F96 Q167 N168 I169 D170 H187 G261 T262 S263 N286 K287 E288 E323 C324	G31 A32 G33 T36 P41 D42 F43 Q111 N112 I113 D114 H131 G205 T206 S207 N230 K231 E232 E264 C265

Gene Ontology

Molecular Function

• GO:0017136 NAD-dependent histone deacetylase activity
• GO:0051287 NAD binding
• GO:0070403 NAD+ binding

External links

• PDB: RCSB:4rmg, PDBe:4rmg, PDBj:4rmg
• PDBsum: 4rmg
• PubMed: 25672491
• UniProt: Q8IXJ6|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)