9HUN

Crystal structure of feruloyl esterase from Fusarium oxysporum G122S variant in complex with benzoic 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)	Carboxylic ester hydrolase	polymer	563	62135.3	2	UniProt (A0A1D3S5H0)	Fusarium oxysporum
2	C (C)	alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		1397.2	1	In PDB GlyTouCan (G61846BY)
3	D, E, F (D, E, F)	alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		1721.5	3	In PDB GlyTouCan (G40702WU)
4	G, L, M, W, X... (A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	6	Chemie (NAG)
5	AA, EA, FA, H, P... (B, A)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	9	Chemie (PEG) PubChem (8117)
6	BA, CA, DA, GA, HA... (B, A)	1,2-ETHANEDIOL	non-polymer		62.1	16	Chemie (EDO)
7	JA, O (B, A)	BENZOIC ACID	non-polymer		122.1	2	Chemie (BEZ)
8	NA, S (B, A)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA) PubChem (271)
9	PA, QA (A, B)	water	water		18.0	814	Chemie (HOH)

Sequence modifications

A, B: 1 - 563 (UniProt: A0A1D3S5H0)

PDB	External Database	Details
Ser 122	Gly 122	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	124270.5
Branched	Number of molecules	4
	Total formula weight	6561.8
Non-Polymers*	Number of molecules	35
	Total formula weight	3599.8
All*	Total formula weight	134432.2

*Water molecules are not included.