2XMD

G117H mutant of human butyrylcholinesterase in complex with echothiophate

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	CHOLINESTERASE	polymer	529	59794.6	1	UniProt (P06276) Pfam (PF00135) In PDB	HOMO SAPIENS (HUMAN)	ACYLCHOLINE ACYLHYDROLASE, CHOLINE ESTERASE II, BUTYRYLCHOLINESTERASE, PSEUDOCHOLINESTERASE
2	B, C	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose	branched		570.5	2	In PDB GlyTouCan (G28454KX)
3	D	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose	branched		570.5	1	In PDB GlyTouCan (G21290RB)
4	A	UNKNOWN ATOM OR ION	non-polymer			21	Chemie (UNX)
5	A	DIETHYL PHOSPHONATE	non-polymer		138.1	1	Chemie (DEP)
6	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
7	A	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
8	A	BROMIDE ION	non-polymer		79.9	1	Chemie (BR)
9	A	SODIUM ION	non-polymer		23.0	2	Chemie (NA)
10	A	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
11	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	3	Chemie (NAG)
12		water	water		18.0	285	Chemie (HOH)

Sequence modifications

A: 1 - 529 (UniProt: P06276)

PDB	External Database	Details
Gln 17	Asn 45	engineered mutation
His 117	Gly 145	engineered mutation
Gln 455	Asn 483	engineered mutation
Gln 481	Asn 509	engineered mutation
Gln 486	Asn 514	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	59794.6
Branched	Number of molecules	3
	Total formula weight	1711.6
Non-Polymers*	Number of molecules	34
	Total formula weight	1205.6
All*	Total formula weight	62711.8

*Water molecules are not included.