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7G3B

Crystal Structure of rat Autotaxin in complex with 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one, i.e. SMILES O(c1ccc(cc1C(C)(C)C)S(=O)(=O)C)CC1=NNC(=O)N1C with IC50=3.84238 microM

Entity
Entity IDChain IDDescriptionTypeChain lengthFormula weightNumber of moleculesDB Name (Accession)Biological sourceDescriptive keywords
1A
(A)
Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2polymer84697343.31UniProt (Q64610)
Pfam (PF01033)
Pfam (PF01663)
Pfam (PF01223)
Rattus norvegicus (Norway rat)E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD
2B
(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-glucopyranosebranched1397.21In PDB
GlyTouCan (G33303XH)
3C, J
(A)
CALCIUM IONnon-polymer40.12Chemie (CA)
4D, E, F
(A)
SULFATE IONnon-polymer96.13Chemie (SO4)
5G
(A)
5-{[2-tert-butyl-4-(methanesulfonyl)phenoxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-onenon-polymer339.41Chemie (XE8)
6H
(A)
ZINC IONnon-polymer65.41Chemie (ZN)
7I, K
(A)
SODIUM IONnon-polymer23.02Chemie (NA)
8L
(A)
waterwater18.0586Chemie (HOH)
Sequence modifications
A: 28 - 862 (UniProt: Q64610)
PDBExternal DatabaseDetails
Ala 53Asn 53engineered mutation
Ala 410Asn 410engineered mutation
Thr 591Arg 591engineered 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
Sequence viewer
Contents of the asymmetric unit
PolymersNumber of chains1
Total formula weight97343.3
BranchedNumber of molecules1
Total formula weight1397.2
Non-Polymers*Number of molecules9
Total formula weight819.1
All*Total formula weight99559.7
*Water molecules are not included.

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PDB entries from 2025-07-23

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