7G5B

Crystal Structure of rat Autotaxin in complex with N-[5-[2-(4-fluorophenyl)ethynyl]pyridin-2-yl]acetamide, i.e. SMILES C(#Cc1ccc(F)cc1)c1cnc(NC(=O)C)cc1 with IC50=1.56678 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-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		1235.1	1	In PDB GlyTouCan (G16404YH)
3	C (A)	N-{5-[(4-fluorophenyl)ethynyl]pyridin-2-yl}acetamide	non-polymer		254.3	1	Chemie (YB6)
4	D (A)	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
5	E, G (A)	SODIUM ION	non-polymer		23.0	2	Chemie (NA)
6	F (A)	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
7	H (A)	MALONATE ION	non-polymer		102.0	1	Chemie (MLI)
8	I (A)	water	water		18.0	448	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	1235.1
Non-Polymers*	Number of molecules	6
	Total formula weight	507.8
All*	Total formula weight	99086.2

*Water molecules are not included.