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8C7R
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BU of 8c7r by Molmil
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
8C4W
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BU of 8c4w by Molmil
Crystal structure of rat autotaxin and compound MEY-002
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one, 7alpha-hydroxycholesterol, ...
Authors:Eymery, M.C, McCarthy, A.A.
Deposit date:2023-01-05
Release date:2023-11-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of potent chromone-based autotaxin inhibitors inspired by cannabinoids.
Eur.J.Med.Chem., 263, 2023
8C3O
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BU of 8c3o by Molmil
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
8C3P
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BU of 8c3p by Molmil
Crystal structure of autotaxin gamma in complex with LPA 18:1
Descriptor: (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, 7alpha-hydroxycholesterol, CALCIUM ION, ...
Authors:Eymery, M.C, McCarthy, A.A.
Deposit date:2022-12-28
Release date:2023-11-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Discovery of potent chromone-based autotaxin inhibitors inspired by cannabinoids.
Eur.J.Med.Chem., 263, 2023
8GHR
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BU of 8ghr by Molmil
Structure of human ENPP1 in complex with variable heavy domain VH27.2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE MONOPHOSPHATE, ...
Authors:Carozza, J.A, Wang, H, Solomon, P.E, Wells, J.A, Li, L.
Deposit date:2023-03-10
Release date:2023-08-02
Last modified:2024-01-03
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Discovery of VH domains that allosterically inhibit ENPP1.
Nat.Chem.Biol., 20, 2024
7Z3K
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BU of 7z3k by Molmil
Autotaxin in complex with orthosteric site-binder CpdA
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7alpha-hydroxycholesterol, 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 Å)
Cite:Autotaxin facilitates selective LPA receptor signaling.
Cell Chem Biol, 30, 2023
7Z3L
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BU of 7z3l by Molmil
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
7P4J
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BU of 7p4j by Molmil
Crystal structure of Autotaxin and tetrahydrocannabinol
Descriptor: (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7alpha-hydroxycholesterol, ...
Authors:Eymery, M.C, McCarthy, A.A, Hausmann, J.
Deposit date:2021-07-11
Release date:2022-12-28
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Linking medicinal cannabis to autotaxin-lysophosphatidic acid signaling.
Life Sci Alliance, 6, 2023
7P4O
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BU of 7p4o by Molmil
Crystal structure of Autotaxin and 9(R)-delta6a,10a-THC
Descriptor: (9~{R},10~{a}~{S})-6,6,9-trimethyl-3-pentyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7alpha-hydroxycholesterol, ...
Authors:Eymery, M.C, McCarthy, A.A, Hausmann, J.
Deposit date:2021-07-12
Release date:2022-12-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Linking medicinal cannabis to autotaxin-lysophosphatidic acid signaling.
Life Sci Alliance, 6, 2023
7R6V
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BU of 7r6v by Molmil
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
7R6T
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BU of 7r6t by Molmil
Human EXOG complexed with dRP-containing DNA
Descriptor: DNA (5'-D(*CP*GP*CP*AP*CP*GP*TP*CP*AP*GP*A)-3'), DNA (5'-D(3DR)P*CP*TP*GP*AP*CP*GP*TP*GP*C)-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 (2.9 Å)
Cite:Human EXOG possesses strong AP hydrolysis activity
To Be Published
7P0K
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BU of 7p0k by Molmil
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
7Z0N
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BU of 7z0n by Molmil
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
5S9M
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BU of 5s9m by Molmil
AUTOTAXIN, (3,5-dichlorophenyl)methyl (3aS,8aR)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carboxylate, 1.80A, P212121, Rfree=21.1%
Descriptor: (3,5-dichlorophenyl)methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Hunziker, D, Benz, J, Mattei, P, Rudolph, M.G.
Deposit date:2021-03-31
Release date:2022-04-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
5S9N
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BU of 5s9n by Molmil
AUTOTAXIN, [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, 1.80A, P212121, Rfree=23.3%
Descriptor: CALCIUM ION, CHLORIDE ION, Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ...
Authors:Stihle, M, Hunziker, D, Benz, J, Mattei, P, Rudolph, M.G.
Deposit date:2021-03-31
Release date:2022-04-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
5S9L
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BU of 5s9l by Molmil
AUTOTAXIN, 4-[3-Oxo-3-(2-oxo-2,3-dihydro-benzooxazol-6-yl)-propyl]-piperazine-1-carboxylic acid 3,5-dichloro-benzyl ester, 1.90A, P212121, Rfree=19.1%
Descriptor: (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Hunziker, D, Benz, J, Mattei, P, Rudolph, M.G.
Deposit date:2021-03-31
Release date:2022-04-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7MFH
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BU of 7mfh by Molmil
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
6M3U
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BU of 6m3u by Molmil
Crystal structure of the mouse endonuclease EndoG(H138A/C100A), space group C2
Descriptor: Endonuclease G, mitochondrial
Authors:Park, K.H, Woo, E.J.
Deposit date:2020-03-04
Release date:2021-10-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Crystal structure of the mouse endonuclease EndoG(H138A/C100A), space group C2
To Be Published
7CBA
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BU of 7cba by Molmil
Crystal structure of snake venom phosphodiesterase (PDE) from Taiwan cobra (Naja atra atra) in complex with isorhamnetin and citrate
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CITRIC ACID, ...
Authors:Lin, I.J, Lin, C.C, Wu, W.G.
Deposit date:2020-06-11
Release date:2021-07-21
Method:X-RAY DIFFRACTION (2.901 Å)
Cite:Crystal structure of snake venom phosphodiesterase (PDE) from Taiwan cobra (Naja atra atra) in complex with isorhamnetin and citrate
To Be Published
6XKD
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BU of 6xkd by Molmil
Structure of ligand-bound mouse cGAMP hydrolase ENPP1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ...
Authors:Fernandez, D, Li, L.
Deposit date:2020-06-26
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structure-Aided Development of Small-Molecule Inhibitors of ENPP1, the Extracellular Phosphodiesterase of the Immunotransmitter cGAMP.
Cell Chem Biol, 27, 2020
6Y5M
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BU of 6y5m by Molmil
Crystal structure of mouse Autotaxin in complex with compound 1a
Descriptor: (~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:Faller, M, Zink, F.
Deposit date:2020-02-25
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.011 Å)
Cite:Development of autotaxin inhibitors: A series of tetrazole cinnamides.
Bioorg.Med.Chem.Lett., 31, 2021
6WEW
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BU of 6wew by Molmil
Crystal structures of human E-NPP 1: bound to N-{4-[(7-methoxyquinolin-4-yl)oxy]phenyl}sulfuric diamide
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 (2.73 Å)
Cite:Crystal structures of human ENPP1 in apo and bound forms.
Acta Crystallogr D Struct Biol, 76, 2020
6WET
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BU of 6wet by Molmil
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:2020-04-02
Release date:2020-09-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structures of human ENPP1 in apo and bound forms.
Acta Crystallogr D Struct Biol, 76, 2020
6WEU
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BU of 6weu by Molmil
Crystal structures of human E-NPP 1: bound to adenosine-5'-thio-monophosphate
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 (2.65 Å)
Cite:Crystal structures of human ENPP1 in apo and bound forms.
Acta Crystallogr D Struct Biol, 76, 2020
6WFJ
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BU of 6wfj by Molmil
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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