7G4F

Crystal Structure of rat Autotaxin in complex with (E)-1-[(3aR,6aR)-5-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one, i.e. SMILES C1N(C[C@H]2[C@H]1CN(C2)C(=O)c1ccc2c(c1)N=NN2)C(=O)/C=C/c1ccc(cc1)OC(F)(F)F with IC50=0.00118848 microM

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2	polymer	846	97343.3	1	UniProt (Q64610) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223)	Rattus norvegicus (Norway rat)	E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD
2	B (B)	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)
3	C (A)	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	non-polymer		195.2	1	Chemie (MES)
4	D (A)	(2E)-1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one	non-polymer		471.4	1	Chemie (YNX)
5	E, F (A)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
6	G, H (A)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
7	I (A)	water	water		18.0	510	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	586.5
Non-Polymers*	Number of molecules	6
	Total formula weight	877.6
All*	Total formula weight	98807.5

*Water molecules are not included.