4YZX

C. bescii Family 3 pectate lyase double mutant K108A/D107N 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	22104.9	2	UniProt (B9MKT4) Pfam (PF03211)	Caldicellulosiruptor bescii (strain ATCC BAA-1888 / DSM 6725 / Z-1320)
2	C, D (C, D)	alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid	branched		546.4	2	In PDB GlyTouCan (G29175YU)
3	E, F, G, H, P... (A, B)	CALCIUM ION	non-polymer		40.1	8	Chemie (CA)
4	I, T (A, B)	IMIDAZOLE	non-polymer		69.1	2	Chemie (IMD)
5	J, K, O, U (A, B)	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	4	Chemie (MPD)
6	L, M (A)	(4R)-2-METHYLPENTANE-2,4-DIOL	non-polymer		118.2	2	Chemie (MRD)
7	N, V (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
8	W (B)	beta-D-galactopyranuronic acid	non-polymer		194.1	1	Chemie (GTR)
9	X, Y (B)	alpha-D-galactopyranuronic acid	non-polymer		194.1	2	Chemie (ADA)
10	AA, Z (B, A)	water	water		18.0	578	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
Asn 107	Asp 374	engineered mutation
Ala 108	Lys 375	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	44209.8
Branched	Number of molecules	2
	Total formula weight	1092.8
Non-Polymers*	Number of molecules	21
	Total formula weight	1821.2
All*	Total formula weight	47123.8

*Water molecules are not included.