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7G3H
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Crystal Structure of rat Autotaxin in complex with [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone, i.e. SMILES Clc1ccc2c(c1)C[C@@H](C2)Nc1ncc(cn1)C(=O)N1CCC21COC2 with IC50=0.0678127 microM
Descriptor: (2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Pinard, E, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G3P
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Crystal Structure of rat Autotaxin in complex with [2-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone, i.e. SMILES c1(Cl)c2C[C@@H](Nc3ncc(cn3)C(=O)N3CCC43COC4)Cc2cc(Cl)c1 with IC50=0.0133598 microM
Descriptor: (2-{[(2R)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Pinard, E, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
1GJF
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Peptide Antagonist of IGFBP1, (i,i+7) Covalently Restrained Analog, Minimized Average Structure
Descriptor: IGFBP-1 antagonist, PENTANE
Authors:Skelton, N.J, Chen, Y.M, Dubree, N, Quan, C, Jackson, D.Y, Cochran, A.G, Zobel, K, Deshayes, K, Baca, M, Pisabarro, M.T, Lowman, H.B.
Deposit date:2001-05-11
Release date:2001-05-30
Last modified:2024-11-06
Method:SOLUTION NMR
Cite:Structure-function analysis of a phage display-derived peptide that binds to insulin-like growth factor binding protein 1.
Biochemistry, 40, 2001
1SDV
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Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site.
Descriptor: CHLORIDE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, protease RETROPEPSIN
Authors:Mahalingam, B, Wang, Y.-F, Boross, P.I, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T.
Deposit date:2004-02-14
Release date:2004-05-25
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal structures of HIV protease V82A and L90M mutants reveal changes in the indinavir-binding site
Eur.J.Biochem., 271, 2004
7G5D
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Crystal Structure of rat Autotaxin in complex with [(3aR,6aR)-5-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[4-(4-chlorophenyl)phenyl]methanone, i.e. SMILES N1(C[C@@H]2[C@@H](C1)CN(C2)C(=O)c1ccc(cc1)c1ccc(cc1)Cl)C(=O)c1ccc2c(c1)N=NN2 with IC50=0.00428865 microM
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G3Q
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Crystal Structure of rat Autotaxin in complex with 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N-(1,1-dioxothietan-3-yl)-3-methylimidazole-4-carboxamide, i.e. SMILES Clc1c(C#N)cc(C(C)(C)C)c(c1)OCC1=NC=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 microM
Descriptor: 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N-(1,1-dioxo-1lambda~6~-thietan-3-yl)-1-methyl-1H-imidazole-5-carboxamide, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Green, L, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G40
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Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2S,6R,7S)-9-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone, i.e. SMILES N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)c1ccc2c(c1)N=NN2)C(=O)c1nc(c2c(c1)cccc2)OCC(F)(F)F with IC50=0.0187536 microM
Descriptor: ACETATE ION, CALCIUM ION, CHLORIDE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G5P
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Crystal Structure of rat Autotaxin in complex with N-[(1R,3S)-3-[(2S)-2-benzyl-4-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carbonyl]cyclopentyl]-4-chloro-3-(trifluoromethyl)benzamide, i.e. SMILES C1[C@@H](CC[C@@H]1C(=O)N1CCN(C(=O)[C@@H]1Cc1ccccc1)CC(=O)NC)NC(=O)c1ccc(c(c1)C(F)(F)F)Cl with IC50=0.17269 microM
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
1V0K
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Xylanase Xyn10A from Streptomyces lividans in complex with xylobio-deoxynojirimycin at pH 5.8
Descriptor: ENDO-1,4-BETA-XYLANASE A, PIPERIDINE-3,4,5-TRIOL, beta-D-xylopyranose
Authors:Gloster, T.M, Williams, S.J, Roberts, S, Tarling, C.A, Wicki S, J, Withers, G, Davies, G.J.
Deposit date:2004-03-31
Release date:2004-08-16
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:Atomic Resolution Analyses of the Binding of Xylobiose-Derived Deoxynojirimycin and Isofagomine to Xylanase Xyn10A
Chem.Commun.(Camb.), 16, 2004
7G2K
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Crystal Structure of rat Autotaxin in complex with 2-chloro-5-(5-cyclopropyloxy-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile, i.e. SMILES c1c(ccc(c1c1cc(c(Cl)cc1OCC1=NNC(=O)N1C)C#N)F)OC1CC1 with IC50=0.0091413 microM
Descriptor: (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G5X
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Crystal Structure of rat Autotaxin in complex with 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N-(2-methoxyethyl)benzamide, i.e. SMILES O(CC1=NNC(=O)N1C)c1cc(c(cc1c1cc(ccc1)C(=O)NCCOC)Cl)C with IC50=0.0869125 microM
Descriptor: (1M)-5'-chloro-N-(2-methoxyethyl)-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carboxamide, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Richter, H, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G31
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Crystal Structure of rat Autotaxin in complex with (3S)-3-(3-bromophenyl)-3-[[2-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methoxyphenoxy]acetyl]amino]-N-methylpropanamide, i.e. SMILES FC1(F)CN(Cc2c(c(ccc2)OC)OCC(=O)N[C@H](c2cc(ccc2)Br)CC(=O)NC)C1 with IC50=0.276983 microM
Descriptor: (3R)-3-(3-bromophenyl)-3-(2-{2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methoxyphenoxy}acetamido)-N-methylpropanamide, ACETATE ION, BROMIDE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G3U
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Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-chloro-4-[[1-methyl-5-[5-(oxetan-3-yl)-1,2-oxazol-3-yl]imidazol-2-yl]methoxy]benzonitrile, i.e. SMILES c1c(c(cc(c1C(C)(C)C)OCC1=NC=C(N1C)C1=NOC(=C1)C1COC1)Cl)C#N with IC50=0.0167757 microM
Descriptor: 5-tert-butyl-2-chloro-4-({(5M)-1-methyl-5-[5-(oxetan-3-yl)-1,2-oxazol-3-yl]-1H-imidazol-2-yl}methoxy)benzonitrile, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Mazunin, D, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G43
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Crystal Structure of rat Autotaxin in complex with 3-[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-4-methyl-1H-1,2,4-triazol-5-one, i.e. SMILES C(C1=NNC(=O)N1C)Oc1cc2c(cc1C1CC1)SC(=N2)C with IC50=1.05467 microM
Descriptor: 5-{[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Richter, H, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G6T
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Crystal Structure of rat Autotaxin in complex with 2,4-dichloro-N-phenyl-5-piperidin-1-ylsulfonylbenzamide, i.e. SMILES S(=O)(=O)(c1cc(C(=O)Nc2ccccc2)c(cc1Cl)Cl)N1CCCCC1 with IC50=3.54684 microM
Descriptor: 2,4-dichloro-N-phenyl-5-(piperidine-1-sulfonyl)benzamide, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Canesso, R, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G4E
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Crystal Structure of rat Autotaxin in complex with (5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one, i.e. SMILES N1=C(S/C(=C/c2ccc(C(C)(C)C)cc2)/C1=O)N1CCCC1 with IC50=0.210793 microM
Descriptor: (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one, CALCIUM ION, CHLORIDE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Canesso, R, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G4T
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Crystal Structure of rat Autotaxin in complex with (6-bromonaphthalen-2-yl)-[rac-(1R,2R,6S,7S)-9-(1H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone, i.e. SMILES N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)c1ccc2c(c1)N=NN2)C(=O)c1ccc2c(c1)ccc(c2)Br with IC50=0.127386 microM
Descriptor: CALCIUM ION, CHLORIDE ION, Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
3PFH
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X-Ray crystal structure the N,N-dimethyltransferase TylM1 from Streptomyces fradiae in complex with SAH and dTDP-Quip3N
Descriptor: 1,2-ETHANEDIOL, N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE, ...
Authors:Carney, A.E, Holden, H.M.
Deposit date:2010-10-28
Release date:2010-12-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.792 Å)
Cite:Molecular Architecture of TylM1 from Streptomyces fradiae: An N,N-Dimethyltransferase Involved in the Production of dTDP-d-mycaminose .
Biochemistry, 50, 2011
7G5M
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Crystal Structure of rat Autotaxin in complex with rac-(E)-1-[rac-(3aR,8aS)-2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one, i.e. SMILES C1C[C@@H]2[C@H](CCN1C(=O)/C=C/c1ccc(cc1)OC(F)(F)F)CN(C2)C(=O)N1CCC2=C(C1)N=NN2 with IC50=0.0280543 microM
Descriptor: (2E)-1-[(3aS,8aS)-2-(1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G5R
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Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2R,6S,7S)-9-[5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone, i.e. SMILES N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)c1ccc2c(c1)N=NN2)C(=O)c1cc(c(nc1)OCC(F)(F)F)C1CC1 with IC50=0.00395687 microM
Descriptor: CALCIUM ION, CHLORIDE ION, Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
4KSH
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Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor (7-({4-[(3R)-3-AMINOPYRROLIDIN-1-YL]-5-CHLORO-6-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-2-YL}SULFANYL)-1,5-NAPHTHYRIDIN-1(4H)-OL)
Descriptor: 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol, DNA gyrase subunit B, GLYCEROL
Authors:Bensen, D.C, Akers-Rodriguez, S, Tari, L.W.
Deposit date:2013-05-17
Release date:2014-01-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:A new class of type iia topoisomerase inhibitors with broad-spectrum antibacterial activity
To be Published
7G5T
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Crystal Structure of rat Autotaxin in complex with [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate, i.e. SMILES C1CN2C(=CC(=N2)C(=O)N2CCC3=C(C2)N=NN3)CCN1C(=O)OCc1cc(c(cc1)OC(F)(F)F)F with IC50=0.0113804 microM
Descriptor: ACETATE ION, CALCIUM ION, CHLORIDE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G5V
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Crystal Structure of rat Autotaxin in complex with [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(1H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate, i.e. SMILES C1CN(CCC1(O)CNC(=O)c1cc2c(cc1)NN=N2)C(=O)OCc1cc(c(cc1)OC(F)(F)F)F with IC50=0.00632449 microM
Descriptor: ACETATE ION, CALCIUM ION, CHLORIDE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G7V
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Crystal Structure of rat Autotaxin in complex with 3-fluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]benzenesulfonamide, i.e. SMILES C(=O)(N1CCN(CC1)c1c(cc(cc1)S(=O)(=O)N)F)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.0757584 microM
Descriptor: 3-fluoro-4-[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazin-1-yl]benzene-1-sulfonamide, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G5W
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Crystal Structure of rat Autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl 4-[(1H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate, i.e. SMILES C1CN(CCC1(O)CNC(=O)c1cc2c(cc1)NN=N2)C(=O)OCc1ccc(cc1)OC(F)(F)F with IC50=0.0117482 microM
Descriptor: ACETATE ION, CALCIUM ION, CHLORIDE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published

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