7G4I

Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(3aR,6aS)-5-[2-(3,5-dichlorophenyl)ethylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone, i.e. SMILES c1(ccc2c(c1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O)CCc1cc(cc(c1)Cl)Cl with IC50=0.129444 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)	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	C, F (A)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
4	D (A)	(1H-benzotriazol-5-yl)[(3aR,5r,6aS)-5-[2-(3,5-dichlorophenyl)ethanesulfonyl]hexahydrocyclopenta[c]pyrrol-2(1H)-yl]methanone	non-polymer		493.4	1	Chemie (Y2Q)
5	E (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
6	G (A)	CALCIUM ION	non-polymer		40.1	1	Chemie (CA) PubChem (271)
7	H (A)	water	water		18.0	152	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	1073.0
Non-Polymers*	Number of molecules	5
	Total formula weight	760.4
All*	Total formula weight	99176.6

*Water molecules are not included.