1ND6

Crystal Structures of Human Prostatic Acid Phosphatase in Complex with a Phosphate Ion and alpha-Benzylaminobenzylphosphonic Acid Update the Mechanistic Picture and Offer New Insights into Inhibitor Design

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D	prostatic acid phosphatase	polymer	354	41050.6	4	UniProt (P15309) Pfam (PF00328) In PDB	Homo sapiens (human)
2	E	alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		748.7	1	In PDB GlyTouCan (G04854NQ)
3	F	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
4	G	alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		910.8	1	In PDB GlyTouCan (G21381MC)
5	H	alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	1	In PDB GlyTouCan (G62182OO)
6	I	alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		910.8	1	In PDB GlyTouCan (G27747YT)
7	A, B, C, D	PHOSPHATE ION	non-polymer		95.0	4	Chemie (PO4)
8	A, B, C, D	PENTAETHYLENE GLYCOL	non-polymer		238.3	4	Chemie (1PE)
9	B, D	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	2	Chemie (NAG)
10	B	GLYCINE	non-polymer		75.1	1	Chemie (GLY)
11		water	water		18.0	464	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	164202.4
Branched	Number of molecules	5
	Total formula weight	3581.3
Non-Polymers*	Number of molecules	11
	Total formula weight	1850.5
All*	Total formula weight	169634.2

*Water molecules are not included.