4I5I

Crystal structure of the SIRT1 catalytic domain bound to NAD and an EX527 analog

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	NAD-dependent protein deacetylase sirtuin-1	polymer	287	32520.7	2	UniProt (Q96EB6) Pfam (PF02146)	Homo sapiens (human)	hSIRT1, Regulatory protein SIR2 homolog 1, SIR2-like protein 1, hSIR2, SirtT1 75 kDa fragment, 75SirT1
2	C, F (A, B)	(6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide	non-polymer		262.7	2	Chemie (4I5)
3	D, G (A, B)	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	2	Chemie (NAD)
4	E, H (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5	I, J (A, B)	water	water		18.0	162	Chemie (HOH)

Sequence modifications

A, B: 241 - 516 (UniProt: Q96EB6)

PDB	External Database	Details
Met 238	-	expression tag
Ala 239	-	expression tag
Leu 240	-	expression tag
Glu 517	-	expression tag
Gly 518	-	expression tag
His 519	-	expression tag
His 520	-	expression tag
His 521	-	expression tag
His 522	-	expression tag
His 523	-	expression tag
His 524	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	65041.4
Non-Polymers*	Number of molecules	6
	Total formula weight	1983.1
All*	Total formula weight	67024.6

*Water molecules are not included.