8K7Q

Staphylococcus aureus lipase S116A inactive mutant-PSA complex

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)	Lipase 2	polymer	408	45781.4	2	UniProt (A0A0U1MWF9)	Staphylococcus aureus
2	C, CA, DA, EA, FA... (A, B)	FORMIC ACID	non-polymer		46.0	11	Chemie (FMT)
3	AA, D, E, Z (B, A)	OCTANOIC ACID (CAPRYLIC ACID)	non-polymer		144.2	4	Chemie (OCA)
4	F (A)	PROPANOIC ACID	non-polymer		74.1	1	Chemie (PPI)
5	G (A)	ACETIC ACID	non-polymer		60.1	1	Chemie (ACY)
6	BA, H (B, A)	Petroselinic acid	non-polymer		282.5	2	Chemie (4I1)
7	GA, I (B, A)	LAURIC ACID	non-polymer		200.3	2	Chemie (DAO)
8	HA, J, U, X (B, A)	HEXANOIC ACID	non-polymer		116.2	4	Chemie (6NA)
9	IA, JA, O, P (B, A)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
10	Q (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
11	KA, R (B, A)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
12	LA, S (B, A)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
13	MA, T (B, A)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
14	Y (B)	butanoic acid	non-polymer		88.1	1	Chemie (BUA)
15	NA, OA (A, B)	water	water		18.0	211	Chemie (HOH)

Sequence modifications

A, B: -1 - 394 (UniProt: A0A0U1MWF9)

PDB	External Database	Details
Met -13	-	expression tag
Asn -12	-	expression tag
His -11	-	expression tag
Lys -10	-	expression tag
Val -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
Met -2	-	expression tag
Gln 68	Glu 364	conflict
Ala 116	Ser 412	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	91562.8
Non-Polymers*	Number of molecules	37
	Total formula weight	3296.8
All*	Total formula weight	94859.6

*Water molecules are not included.