4IIF

Crystal structure of beta-glucosidase 1 from Aspergillus aculeatus in complex with castanospermine

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)	Beta-glucosidase 1	polymer	841	91231.1	2	UniProt (P48825)	Aspergillus aculeatus	Beta-D-glucoside glucohydrolase, Cellobiase, Gentiobiase
2	C, K (C, K)	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		748.7	2	In PDB GlyTouCan (G22573RC)
3	D, G, N (D, G, N)	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	3	In PDB GlyTouCan (G15407YE)
4	E, L (E, L)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	2	In PDB GlyTouCan (G42666HT)
5	F, M (F, M)	alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-2)-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		1721.5	2	In PDB GlyTouCan (G89864BN)
6	H, O (H, O)	alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-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		1235.1	2	In PDB GlyTouCan (G92805XC)
7	I (I)	alpha-D-mannopyranose-(1-2)-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		1073.0	1	In PDB GlyTouCan (G47410OF)
8	J (J)	alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-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		1235.1	1	In PDB GlyTouCan (G46836GH)
9	P (P)	alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 (G34499SX)
10	Q, R, W, X, Y (A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	5	Chemie (NAG)
11	AA, BA, S, Z (B, A)	(4R)-2-METHYLPENTANE-2,4-DIOL	non-polymer		118.2	4	Chemie (MRD) PubChem (7870) PubChem (5288834) PubChem (5288845)
12	T, U (A)	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	2	Chemie (MPD)
13	CA, V (B, A)	CASTANOSPERMINE	non-polymer		189.2	2	Chemie (CTS) PubChem (2592) PubChem (54445) PubChem (44338548) PubChem (184806) PubChem (356986) PubChem (361923) PubChem (59676674) PubChem (66792223) PubChem (70374655) PubChem (451988) PubChem (451989) PubChem (57103923) PubChem (92209761) PubChem (6334626) PubChem (10103964) PubChem (10797709) PubChem (11052417) PubChem (95566289) PubChem (6604755) PubChem (101058015) PubChem (101147295) PubChem (102366501) PubChem (118375125) PubChem (9836982) PubChem (10058306) PubChem (10655255) PubChem (10726316) PubChem (10750153) PubChem (11063191) PubChem (11127052) PubChem (11458160) PubChem (12072815) PubChem (13959477) PubChem (13959478) PubChem (13959479) PubChem (13959480) PubChem (13959482) PubChem (13959483) PubChem (13959484) PubChem (130756850) PubChem (130891918) PubChem (130989679) PubChem (134939125) PubChem (134963622) PubChem (138114523) PubChem (143972808)
14	DA, EA (A, B)	water	water		18.0	830	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	182462.3
Branched	Number of molecules	14
	Total formula weight	13724.4
Non-Polymers*	Number of molecules	13
	Total formula weight	2193.5
All*	Total formula weight	198380.1

*Water molecules are not included.