4YZA

C. bescii Family 3 pectate lyase double mutant K108A/Q111A 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	Pectate lyase	polymer	204	22048.9	2	UniProt (B9MKT4) Pfam (PF03211) In PDB	Caldicellulosiruptor bescii (strain ATCC BAA-1888 / DSM 6725 / Z-1320)
2	C	alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid-(1-4)-alpha-D-talopyranuronic acid	branched		546.4	1	In PDB GlyTouCan (G75958EJ)
3	D	alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid	branched		546.4	1	In PDB GlyTouCan (G29175YU)
4	A, B	CALCIUM ION	non-polymer		40.1	9	Chemie (CA)
5	A, B	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	4	Chemie (MPD)
6	A	(4R)-2-METHYLPENTANE-2,4-DIOL	non-polymer		118.2	1	Chemie (MRD)
7	A	IMIDAZOLE	non-polymer		69.1	1	Chemie (IMD)
8	B, A	alpha-D-galactopyranuronic acid	non-polymer		194.1	7	Chemie (ADA)
9	A, B	beta-D-galactopyranuronic acid	non-polymer		194.1	2	Chemie (GTR)
10		water	water		18.0	611	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
Ala 111	Gln 378	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	44097.7
Branched	Number of molecules	2
	Total formula weight	1092.8
Non-Polymers*	Number of molecules	24
	Total formula weight	2767.9
All*	Total formula weight	47958.4

*Water molecules are not included.