6EO0

Zebrafish Sirt5 in complex with stalled peptidylimidate and bicyclic intermediate of inhibitory compound 29

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D	NAD-dependent protein deacylase sirtuin-5, mitochondrial	polymer	277	30684.2	4	UniProt (Q6DHI5) Pfam (PF02146) In PDB	Danio rerio (Zebrafish)	Regulatory protein SIR2 homolog 5
2	A, B, C, D	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
3	A, B, C, D	1,2-ETHANEDIOL	non-polymer		62.1	4	Chemie (EDO)
4	A	3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{N}-[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbonimidoyl]amino]propanoic acid	non-polymer		1180.1	1	Chemie (BV8)
5	A, B, C, D	3-[[(2~{S},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]propanoic acid	non-polymer		1180.1	4	Chemie (BVT)
6		water	water		18.0	176	Chemie (HOH)

Sequence modifications

A, B, C, D: 28 - 298 (UniProt: Q6DHI5)

PDB	External Database	Details
Gly 22	-	expression tag
Ile 23	-	expression tag
Asp 24	-	expression tag
Pro 25	-	expression tag
Phe 26	-	expression tag
Thr 27	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	122736.6
Non-Polymers*	Number of molecules	13
	Total formula weight	6410.3
All*	Total formula weight	129146.9

*Water molecules are not included.