7G54

Crystal Structure of rat Autotaxin in complex with tert-butyl (4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate, i.e. SMILES c1cc(cc(c1c1cc2c(cc1)NC(=O)[C@@H]1N(C2=O)CCN(C1)C(=O)OC(C)(C)C)F)Cl with IC50=0.506839 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)-[alpha-D-mannopyranose-(1-2)-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		1397.2	1	In PDB GlyTouCan (G33303XH)
3	C (A)	tert-butyl (5S,8M,12aR)-8-(4-chloro-2-fluorophenyl)-6,12-dioxo-3,4,6,11,12,12a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-2(1H)-carboxylate	non-polymer		459.9	1	Chemie (Y8U)
4	D, E (A)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5	F (A)	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
6	G (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
7	H (A)	water	water		18.0	363	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	1397.2
Non-Polymers*	Number of molecules	5
	Total formula weight	666.2
All*	Total formula weight	99406.8

*Water molecules are not included.