5GZ5
 
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5M0M
 | | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | | Deposit date: | 2016-10-05 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators.
J. Med. Chem., 60, 2017
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5M0S
 | | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | | Descriptor: | CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... | | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | | Deposit date: | 2016-10-05 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators.
J. Med. Chem., 60, 2017
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7R6V
 | | Human EXOG complexed with dRP-containing DNA | | Descriptor: | DNA (5'-D(*CP*GP*CP*AP*CP*GP*TP*CP*AP*GP*AP*A)-3'), DNA (5'-D(*CP*TP*GP*AP*CP*GP*TP*GP*CP*G)-3'), MAGNESIUM ION, ... | | Authors: | Szymanski, M.R, Yin, Y.W. | | Deposit date: | 2021-06-23 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Human EXOG possesses strong AP hydrolysis activity
To Be Published
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7P0K
 | | Crystal structure of Autotaxin (ENPP2) with 18F-labeled positron emission tomography ligand | | Descriptor: | 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Salgado-Polo, F, Shao, T, Xiao, Z, Van, R, Chen, J, Rong, J, Haider, A, Shao, Y, Josephson, L, Perrakis, A, Liang, S.H. | | Deposit date: | 2021-06-29 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Imaging Autotaxin In Vivo with 18 F-Labeled Positron Emission Tomography Ligands
J Med Chem, 64, 2021
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5IJS
 | | Crystal structure of autotaxin with orthovanadate bound as a trigonal bipyramidal intermediate analog | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7alpha-hydroxycholesterol, CALCIUM ION, ... | | Authors: | Hausmann, J, Joosten, R.P, Perrakis, A. | | Deposit date: | 2016-03-02 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural snapshots of the catalytic cycle of the phosphodiesterase Autotaxin.
J.Struct.Biol., 195, 2016
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3ISM
 | | Crystal structure of the EndoG/EndoGI complex: Mechanism of EndoG inhibition | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CG4930, CG8862, ... | | Authors: | Loll, B, Gebhardt, M, Wahle, E, Meinhart, A. | | Deposit date: | 2009-08-26 | | Release date: | 2009-09-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of the EndoG/EndoGI complex: mechanism of EndoG inhibition.
Nucleic Acids Res., 37, 2009
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7MFH
 | | Crystal structure of BIO-32546 bound mouse Autotaxin | | Descriptor: | (1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-04-09 | | Release date: | 2022-04-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Potent Selective Nonzinc Binding Autotaxin Inhibitor BIO-32546.
Acs Med.Chem.Lett., 12, 2021
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2O3B
 | | Crystal structure complex of Nuclease A (NucA) with intra-cellular inhibitor NuiA | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, NICKEL (II) ION, ... | | Authors: | Ghosh, M, Meiss, G, Pingoud, A.M, London, R.E, Pedersen, L.C. | | Deposit date: | 2006-12-01 | | Release date: | 2006-12-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The nuclease a-inhibitor complex is characterized by a novel metal ion bridge.
J.Biol.Chem., 282, 2007
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5GKP
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6M3U
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5ZKI
 | | Human EXOG-H140A in complex with duplex DNA | | Descriptor: | CHLORIDE ION, DNA (5'-D(*CP*GP*GP*GP*AP*TP*AP*TP*CP*CP*CP*G)-3'), MAGNESIUM ION, ... | | Authors: | Wu, C.C, Lin, J.L.J, Yuan, H.S. | | Deposit date: | 2018-03-24 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.321 Å) | | Cite: | A unique exonuclease ExoG cleaves between RNA and DNA in mitochondrial DNA replication.
Nucleic Acids Res., 47, 2019
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6NJU
 | | Mouse endonuclease G mutant H97A bound to A-DNA | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DNA (5'-D(CCGGCGCCGG)-3'), ... | | Authors: | Vander Zanden, C.M, Ho, E.N, Czarny, R.S, Robertson, A.B, Ho, P.S. | | Deposit date: | 2019-01-04 | | Release date: | 2020-01-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural adaptation of vertebrate endonuclease G for 5-hydroxymethylcytosine recognition and function.
Nucleic Acids Res., 48, 2020
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8C3P
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6M3T
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5T4I
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5LQQ
 | | Structure of Autotaxin (ENPP2) with LM350 | | Descriptor: | 3-(6-chloranyl-2-methyl-1-phenyl-indol-3-yl)sulfanylbenzoic acid, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Keune, W.J, Heidebrecht, T, Castelmur, E, Joosten, R.P, Perrakis, A. | | Deposit date: | 2016-08-17 | | Release date: | 2016-12-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Activity Relationships of Small Molecule Autotaxin Inhibitors with a Discrete Binding Mode.
J. Med. Chem., 60, 2017
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7Z0N
 | | Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators | | Descriptor: | CALCIUM ION, GLYCEROL, IODIDE ION, ... | | Authors: | Salgado-Polo, F, Clark, J.M, Macdonald, S.J.F, Barrett, T.N, Perrakis, A, Jamieson, A. | | Deposit date: | 2022-02-23 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators.
J.Med.Chem., 65, 2022
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7Z3L
 | | Autotaxin in complex with hybrid compound ziritaxestat (GLPG1690) | | Descriptor: | 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Salgado-Polo, F, Ford, P, Heckmann, B, Perrakis, A. | | Deposit date: | 2022-03-02 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Autotaxin facilitates selective LPA receptor signaling.
Cell Chem Biol, 30, 2023
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5M0D
 | | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | | Descriptor: | CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2,Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... | | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | | Deposit date: | 2016-10-04 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators.
J. Med. Chem., 60, 2017
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5L0B
 | | Crystal Structure of Autotaxin and Compound 1 | | Descriptor: | 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Durbin, J.D. | | Deposit date: | 2016-07-27 | | Release date: | 2016-08-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design.
Acs Med.Chem.Lett., 7, 2016
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5MHP
 | | Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity | | Descriptor: | 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Fleury, D, Mueller, I, Lamers, M, Triballeau, N, Mollat, P, Vercheval, L. | | Deposit date: | 2016-11-25 | | Release date: | 2017-08-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of 2-[[2-Ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)thiazole-5-carbonitrile (GLPG1690), a First-in-Class Autotaxin Inhibitor Undergoing Clinical Evaluation for the Treatment of Idiopathic Pulmonary Fibrosis.
J. Med. Chem., 60, 2017
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8C3O
 | | Crystal structure of autotaxin gamma and compound MEY-003 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one, 7alpha-hydroxycholesterol, ... | | Authors: | Eymery, M.C, McCarthy, A.A. | | Deposit date: | 2022-12-27 | | Release date: | 2023-11-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Discovery of potent chromone-based autotaxin inhibitors inspired by cannabinoids.
Eur.J.Med.Chem., 263, 2023
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6WFJ
 | | Crystal structures of human E-NPP 1: apo | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Peat, T.S, Dennis, M, Newman, J. | | Deposit date: | 2020-04-03 | | Release date: | 2020-09-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of human ENPP1 in apo and bound forms.
Acta Crystallogr D Struct Biol, 76, 2020
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8C7R
 | | Crystal structure of rat autotaxin and compound MEY-003 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one, 7alpha-hydroxycholesterol, ... | | Authors: | Eymery, M.C, McCarthy, A.A. | | Deposit date: | 2023-01-17 | | Release date: | 2023-11-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Discovery of potent chromone-based autotaxin inhibitors inspired by cannabinoids.
Eur.J.Med.Chem., 263, 2023
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