4Z03

C. bescii Family 3 pectate lyase double mutant K108A in complex with trigalacturonic acid

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)	Pectate lyase	polymer	204	22105.9	2	UniProt (B9MKT4) Pfam (PF03211)	Caldicellulosiruptor bescii (strain ATCC BAA-1888 / DSM 6725 / Z-1320)
2	C (C)	alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid	branched		546.4	1	In PDB GlyTouCan (G29175YU)
3	D (D)	alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid-(1-4)-beta-D-galactopyranuronic acid	branched		546.4	1	In PDB GlyTouCan (G60509JN)
4	E, F, G, H, M... (A, B)	CALCIUM ION	non-polymer		40.1	8	Chemie (CA)
5	I, Q, R (A, B)	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	3	Chemie (MPD)
6	J (A)	beta-D-galactopyranuronic acid	non-polymer		194.1	1	Chemie (GTR)
7	K, L (A)	alpha-D-galactopyranuronic acid	non-polymer		194.1	2	Chemie (ADA)
8	S (B)	(4R)-2-METHYLPENTANE-2,4-DIOL	non-polymer		118.2	1	Chemie (MRD)
9	T, U (A, B)	water	water		18.0	576	Chemie (HOH)

Sequence modifications

A, B: 1 - 193 (UniProt: B9MKT4)

PDB	External Database	Details
Met -10	-	expression tag
Ala -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
Val -2	-	expression tag
Gly -1	-	expression tag
Thr 0	-	expression tag
Ala 108	Lys 375	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	44211.8
Branched	Number of molecules	2
	Total formula weight	1092.8
Non-Polymers*	Number of molecules	15
	Total formula weight	1375.7
All*	Total formula weight	46680.3

*Water molecules are not included.