5S9L

AUTOTAXIN, 4-[3-Oxo-3-(2-oxo-2,3-dihydro-benzooxazol-6-yl)-propyl]-piperazine-1-carboxylic acid 3,5-dichloro-benzyl ester, 1.90A, P212121, Rfree=19.1%

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2	polymer	846	97343.3	1	UniProt (Q64610) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223) In PDB	Rattus norvegicus (Rat)	E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD
2	B	alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]alpha-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
3	A	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
4	A	POTASSIUM ION	non-polymer		39.1	1	Chemie (K)
5	A	ACETATE ION	non-polymer		59.0	3	Chemie (ACT)
6	A	(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate	non-polymer		478.3	1	Chemie (6ZO)
7	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
8	A	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
9		water	water		18.0	509	Chemie (HOH)

Sequence modifications

A: 28 - 862 (UniProt: Q64610)

PDB	External Database	Details
Ala 53	Asn 53	engineered mutation
Ala 410	Asn 410	engineered mutation
Thr 591	Arg 591	engineered mutation
Gly 863	-	expression tag
Gly 864	-	expression tag
Arg 865	-	expression tag
His 866	-	expression tag
His 867	-	expression tag
His 868	-	expression tag
His 869	-	expression tag
His 870	-	expression tag
His 871	-	expression tag
His 872	-	expression tag
His 873	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	97343.3
Branched	Number of molecules	1
	Total formula weight	1397.2
Non-Polymers*	Number of molecules	9
	Total formula weight	863.1
All*	Total formula weight	99603.7

*Water molecules are not included.