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7G2M

Crystal Structure of rat Autotaxin in complex with 5-fluoro-6-[2-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-3-sulfonamide, i.e. SMILES C12=C(CN(C1)C(=O)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F)CN(C2)C(=O)c1ncc(cc1F)S(=O)(=O)N with IC50=0.0018642 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
(A)
5-fluoro-6-[5-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]pyridine-3-sulfonamidenon-polymer608.61Chemie (YQ5)
4D
(A)
ACETATE IONnon-polymer59.01Chemie (ACT)
5E
(A)
ZINC IONnon-polymer65.41Chemie (ZN)
6F, H
(A)
SODIUM IONnon-polymer23.02Chemie (NA)
7G
(A)
CALCIUM IONnon-polymer40.11Chemie (CA)
8I
(A)
CHLORIDE IONnon-polymer35.51Chemie (CL)
9J
(A)
waterwater18.0230Chemie (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 molecules7
Total formula weight854.5
All*Total formula weight99595.1
*Water molecules are not included.

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PDB entries from 2025-07-16

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