5L0E

Crystal Structure of Autotaxin and Compound 1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Ectonucleotide pyrophosphatase/phosphodiesterase family member 2	polymer	871	99954.4	2	UniProt (Q64610) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223) In PDB	Rattus norvegicus (Rat)	E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD
2	C	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-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		1559.4	1	In PDB GlyTouCan (G37135JQ)
3	D	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)
4	A, B	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	2	Chemie (NAG)
5	A, B	6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one	non-polymer		455.5	2	Chemie (6ZN)
6	A, B	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
7	A, B	ZINC ION	non-polymer		65.4	6	Chemie (ZN)
8		water	water		18.0	82	Chemie (HOH)

Sequence modifications

A, B: 1 - 862 (UniProt: Q64610)

PDB	External Database	Details
Thr 591	Arg 591	engineered mutation
Glu 592	Lys 592	engineered mutation
Ala 863	-	expression tag
Ala 864	-	expression tag
Ala 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

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	199908.7
Branched	Number of molecules	2
	Total formula weight	2632.3
Non-Polymers*	Number of molecules	12
	Total formula weight	1816.8
All*	Total formula weight	204357.9

*Water molecules are not included.