5OHI

Crystal structure of autotaxin in complex with BI-2545

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	95513.2	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, C	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	2	In PDB GlyTouCan (G42666HT)
3	D	alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-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		1235.1	1	In PDB GlyTouCan (G16404YH)
4	A	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5	A	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
6	A	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
7	A	POTASSIUM ION	non-polymer		39.1	1	Chemie (K)
8	A	3,6,9,12,15-PENTAOXAHEPTADECANE	non-polymer		250.3	1	Chemie (P3G)
9	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
10	A	[3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate	non-polymer		527.4	1	Chemie (9V8)
11		water	water		18.0	563	Chemie (HOH)

Sequence modifications

A: 36 - 858 (UniProt: Q9R1E6)

PDB	External Database	Details
-	Lys 571	deletion
-	Val 572	deletion
-	Glu 573	deletion
-	Pro 574	deletion
Glu 859	-	expression tag
Asn 860	-	expression tag
Leu 861	-	expression tag
Tyr 862	-	expression tag
Phe 863	-	expression tag
Gln 864	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	95513.2
Branched	Number of molecules	3
	Total formula weight	2083.9
Non-Polymers*	Number of molecules	9
	Total formula weight	1086.3
All*	Total formula weight	98683.3

*Water molecules are not included.