6Y5M

Crystal structure of mouse Autotaxin in complex with compound 1a

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Ectonucleotide pyrophosphatase/phosphodiesterase family member 2	polymer	829	95547.2	1	UniProt (Q9R1E6) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223) In PDB	Mus musculus (house mouse)	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)-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)
3	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	2	Chemie (NAG)
4	A	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5	A	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
6	A	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
7	A	(~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one	non-polymer		469.0	1	Chemie (O9W)
8	A	SODIUM ION	non-polymer		23.0	4	Chemie (NA)
9		water	water		18.0	489	Chemie (HOH)

Sequence modifications

A: 36 - 862 (UniProt: Q9R1E6)

PDB	External Database	Details
-	Lys 571	deletion
-	Val 572	deletion
-	Glu 573	deletion
-	Pro 574	deletion
His 863	-	expression tag
His 864	-	expression tag
His 865	-	expression tag
His 866	-	expression tag
His 867	-	expression tag
His 868	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	95547.2
Branched	Number of molecules	1
	Total formula weight	1073.0
Non-Polymers*	Number of molecules	12
	Total formula weight	1300.0
All*	Total formula weight	97920.2

*Water molecules are not included.