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7G78

Crystal Structure of rat Autotaxin in complex with 2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-N-methylacetamide, i.e. SMILES c1(ccc2c(c1)C(=O)N(C=N2)CC(=O)N(C)Cc1cc(c(cc1)Cl)OC(F)(F)F)C1CCN(CC1)C(=O)C with IC50=0.0156427 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-(1-6)-[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-glucopyranosebranched1559.41In PDB
GlyTouCan (G63337SS)
3C
(A)
2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3(4H)-yl]-N-{[4-chloro-3-(trifluoromethoxy)phenyl]methyl}-N-methylacetamidenon-polymer551.01Chemie (XSF)
4D
(A)
CHLORIDE IONnon-polymer35.51Chemie (CL)
5E, F, G
(A)
ACETATE IONnon-polymer59.03Chemie (ACT)
6H
(A)
ZINC IONnon-polymer65.41Chemie (ZN)
7I
(A)
SODIUM IONnon-polymer23.01Chemie (NA)
8J
(A)
CALCIUM IONnon-polymer40.11Chemie (CA)
9K
(A)
POTASSIUM IONnon-polymer39.11Chemie (K)
10L
(A)
waterwater18.0563Chemie (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 weight1559.4
Non-Polymers*Number of molecules9
Total formula weight931.1
All*Total formula weight99833.8
*Water molecules are not included.

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PDB entries from 2025-07-23

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