5L0K

Crystal Structure of Autotaxin and Compound PF-8380

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Ectonucleotide pyrophosphatase/phosphodiesterase family member 2	polymer	809	93006.5	2	UniProt (Q64610) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223)	Rattus norvegicus (Rat)	E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD
2	C (C)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
3	D (D)	beta-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 (G15407YE)
4	E, F, K, L (A, B)	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
5	G, M (A, B)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
6	H, N (A, B)	(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	2	Chemie (6ZO)
7	I, O (A, B)	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	2	Chemie (EPE)
8	J, P (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
9	Q, R (A, B)	water	water		18.0	117	Chemie (HOH)

Sequence modifications

A, B: 51 - 859 (UniProt: Q64610)

PDB	External Database	Details
Ala 53	Asn 53	engineered mutation
Ala 398	Asn 398	engineered mutation
Ala 410	Asn 410	engineered mutation
Thr 591	Arg 591	engineered mutation
Glu 592	Lys 592	engineered mutation
Ala 806	Asn 806	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	186013.1
Branched	Number of molecules	2
	Total formula weight	1010.9
Non-Polymers*	Number of molecules	12
	Total formula weight	1846.0
All*	Total formula weight	188870.0

*Water molecules are not included.