Structure of PDB 5mar Chain B

Receptor sequence

>5marB (length=302) Species: 9606 (Homo sapiens)

HMERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGL
YDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMR
LLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHE
YPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLK
VDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGL
GGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASID
AQ

3D structure

• PDB: 5mar Development of 1,2,4-Oxadiazoles as Potent and Selective Inhibitors of the Human Deacetylase Sirtuin 2: Structure-Activity Relationship, X-ray Crystal Structure, and Anticancer Activity.
• Chain: B
• Resolution: 1.89 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 N115 D117 H134
• 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	B	C195 C200 C221 C224	C142 C147 C168 C171
BS02	AR6	B	G84 A85 G86 T89 D95 F96 R97 Y104 Q167 H187 F235 G261 T262 S263 N286 K287 E288 E323 C324	G31 A32 G33 T36 D42 F43 R44 Y51 Q114 H134 F182 G208 T209 S210 N233 K234 E235 E270 C271
BS03	7KE	B	F96 L103 F119 L134 L138 I169 V233	F43 L50 F66 L81 L85 I116 V180	MOAD: ic50=41.2uM BindingDB: IC50=41200nM

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:5mar, PDBe:5mar, PDBj:5mar
• PDBsum: 5mar
• PubMed: 28240897
• UniProt: Q8IXJ6|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)