7G73

Crystal Structure of rat Autotaxin in complex with 6-(4-acetylpiperazin-1-yl)-3-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]quinazolin-4-one, i.e. SMILES c1(ccc2c(c1)C(=O)N(C=N2)CC1=CN(N=N1)Cc1ccc(c(c1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 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-(1-6)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		1559.4	1	In PDB
3	C (A)	6-(4-acetylpiperazin-1-yl)-3-({1-[(3,4-dichlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)quinazolin-4(3H)-one	non-polymer		512.4	1	Chemie (XEE)
4	D, E (A)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
5	F (A)	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
6	G (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
7	H, I (A)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
8	J (A)	POTASSIUM ION	non-polymer		39.1	1	Chemie (K)
9	K (A)	water	water		18.0	772	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	1559.4
Non-Polymers*	Number of molecules	8
	Total formula weight	838.1
All*	Total formula weight	99740.8

*Water molecules are not included.