13NZ

PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14215

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Papain-like protease nsp3	polymer	354	39803.1	1	UniProt (P0DTD1) Pfam (PF08715)	Severe acute respiratory syndrome coronavirus 2	Non-structural protein 3,nsp3,PL2-PRO,Papain-like proteinase,PL-PRO
2	B (A)	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
3	C, D (A)	MALONATE ION	non-polymer		102.0	2	Chemie (MLI)
4	E (A)	2,4-dichloro-N-(pyridin-3-yl)benzamide	non-polymer		267.1	1	Chemie (W77)
5	F (A)	water	water		18.0	248	Chemie (HOH)

Sequence modifications

A: -2 - 317 (UniProt: P0DTD1)

PDB	External Database	Details
Met -36	-	initiating methionine
Gly -35	-	expression tag
Ser -34	-	expression tag
Ser -33	-	expression tag
His -32	-	expression tag
His -31	-	expression tag
His -30	-	expression tag
His -29	-	expression tag
His -28	-	expression tag
His -27	-	expression tag
Ser -26	-	expression tag
Ser -25	-	expression tag
Gly -24	-	expression tag
Leu -23	-	expression tag
Val -22	-	expression tag
Pro -21	-	expression tag
Arg -20	-	expression tag
Gly -19	-	expression tag
Ser -18	-	expression tag
His -17	-	expression tag
Met -16	-	expression tag
Ala -15	-	expression tag
Ser -14	-	expression tag
Met -13	-	expression tag
Thr -12	-	expression tag
Gly -11	-	expression tag
Gly -10	-	expression tag
Gln -9	-	expression tag
Gln -8	-	expression tag
Met -7	-	expression tag
Gly -6	-	expression tag
Arg -5	-	expression tag
Gly -4	-	expression tag
Ser -3	-	expression tag
Ser 111	Cys 1674	engineered mutation
His 316	Pro 1879	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	39803.1
Non-Polymers*	Number of molecules	4
	Total formula weight	536.6
All*	Total formula weight	40339.7

*Water molecules are not included.