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7G2K
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BU of 7g2k by Molmil
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
7G3J
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Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-chloro-4-[[1-methyl-5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)imidazol-2-yl]methoxy]benzonitrile, i.e. SMILES Clc1c(C#N)cc(C(C)(C)C)c(c1)OCC1=NC=C(C(=O)N2C3(CC2)COC3)N1C with IC50=0.124297 microM
Descriptor: 5-tert-butyl-2-chloro-4-{[1-methyl-5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-1H-imidazol-2-yl]methoxy}benzonitrile, 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 (1.99 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G42
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Crystal Structure of rat Autotaxin in complex with 4-[[6-chloro-2-[3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzonitrile, i.e. SMILES C12=C(CN(CC1)C(=O)CCC1=CN=CN1)N(c1c2cc(cc1)Cl)Cc1ccc(cc1)C#N with IC50=1.37998 microM
Descriptor: 4-({6-chloro-2-[3-(1H-imidazol-5-yl)propanoyl]-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indol-9-yl}methyl)benzonitrile, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Masubuchi, K, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G47
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Crystal Structure of rat Autotaxin in complex with 3-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
Descriptor: (5M)-5-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one, CALCIUM ION, CHLORIDE 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
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
7G54
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Crystal Structure of rat Autotaxin in complex with tert-butyl (4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate, i.e. SMILES c1cc(cc(c1c1cc2c(cc1)NC(=O)[C@@H]1N(C2=O)CCN(C1)C(=O)OC(C)(C)C)F)Cl with IC50=0.506839 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 (2.38 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G6L
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Crystal Structure of rat Autotaxin in complex with 2-[6-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide, i.e. SMILES c1(ccc(c(c1)Cl)Cl)CNC(=O)CN1C(=O)c2cc(ccc2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 microM
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-{6-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-3(4H)-yl}-N-[(3,4-dichlorophenyl)methyl]acetamide, ACETATE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Martin-Rainer, E, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G75
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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]-4-(trifluoromethoxy)benzamide, i.e. SMILES c1c(c(cc(c1)C(=O)N)c1cc(c(cc1OCC1=NNC(=O)N1C)C)Cl)OC(F)(F)F with IC50=0.187764 microM
Descriptor: (1P)-5'-chloro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]-6-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide, 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 (1.66 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
2OVJ
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The crystal structure of the human Rac GTPase activating protein 1 (RACGAP1) MgcRacGAP.
Descriptor: 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, Rac GTPase-activating protein 1
Authors:Shrestha, L, Papagrigoriou, E, Soundararajan, M, Elkins, J, Johansson, C, von Delft, F, Pike, A.C.W, Burgess, N, Turnbull, A, Debreczeni, J, Gorrec, F, Umeano, C, Edwards, A, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Doyle, D.A, Structural Genomics Consortium (SGC)
Deposit date:2007-02-14
Release date:2007-02-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:The crystal structure of the human Rac GTPase activating protein 1 (RACGAP1) MgcRacGAP.
To be Published
7G2G
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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]methyl]benzenesulfonamide, i.e. SMILES N1(CCN(CC1)Cc1c(cc(S(=O)(=O)N)cc1)F)C(=O)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.0203648 microM
Descriptor: 3-fluoro-4-{[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazin-1-yl]methyl}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 (2.06 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2N
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Crystal Structure of rat Autotaxin in complex with 5-fluoro-6-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfanylpyridine-3-sulfonamide, i.e. SMILES O=C(N1CC[C@@H](Sc2c(F)cc(S(=O)(=O)N)cn2)CC1)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.00881095 microM
Descriptor: 5-fluoro-6-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}pyridine-3-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 (2.4 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G3H
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BU of 7g3h by Molmil
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
7G32
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Crystal Structure of rat Autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(4-sulfamoylpiperidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. SMILES FC(Oc1ccc(cc1)COC(=O)N1C[C@H]2[C@H](C1)CN(C2)C(=O)N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 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 (1.88 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G3C
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Crystal Structure of rat Autotaxin in complex with 2-(3,4-dichlorophenyl)-1-[8-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone, i.e. SMILES Fc1ccc(cc1)Cc1c2CN(C(=O)Cc3ccc(Cl)c(Cl)c3)CCc2ccc1 with IC50=0.769073 microM
Descriptor: 2-(3,4-dichlorophenyl)-1-{8-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}ethan-1-one, 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 (1.68 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G4Y
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Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2S,6R,7S)-9-[4-propan-2-yloxy-7-(trifluoromethyl)quinoline-2-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)c1nc2c(c(c1)OC(C)C)ccc(c2)C(F)(F)F with IC50=0.0197138 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 (1.88 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
7G4M
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Crystal Structure of rat Autotaxin in complex with N-benzyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)-N-phenylacetamide
Descriptor: CALCIUM ION, CHLORIDE ION, Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ...
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 (2.08 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G6B
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Crystal Structure of rat Autotaxin in complex with 6-chloro-9-[2-(oxan-2-yloxy)ethyl]-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one, i.e. SMILES c1(ccc2c(c1)C1=C(N2CCO[C@H]2OCCCC2)C(=O)NCC1)Cl with IC50=4.25663 microM
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-chloro-9-(2-{[(2S)-oxan-2-yl]oxy}ethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one, ACETATE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Koyama, K, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G4J
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Crystal Structure of rat Autotaxin in complex with 4-[rac-(E)-3-oxo-3-[rac-(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]prop-1-enyl]benzonitrile, i.e. SMILES C1C[C@@H]2[C@H](CCN1C(=O)/C=C/c1ccc(cc1)C#N)CN(C2)C(=O)c1ccc2c(c1)N=NN2 with IC50=0.193037 microM
Descriptor: 4-{(1E)-3-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-oxoprop-1-en-1-yl}benzonitrile, 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 (2.38 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
7G74
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Crystal Structure of rat Autotaxin in complex with 4-[[4-[[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]methyl]triazol-1-yl]methyl]-2-fluorobenzonitrile
Descriptor: 4-[(4-{[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]-2-fluorobenzonitrile, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Martin-Rainer, E, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2Z
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Crystal Structure of rat Autotaxin in complex with 3-cyclopropyl-5-[3-ethyl-2-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile, i.e. SMILES N1(C(=O)NN=C1COc1c(c(c(cc1)CC)F)Oc1cc(cc(c1)C#N)C1CC1)C with IC50=0.132219 microM
Descriptor: 3-cyclopropyl-5-{3-ethyl-2-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]phenoxy}benzonitrile, CALCIUM ION, CHLORIDE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Billedeau, R, 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
7G2U
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Crystal Structure of rat Autotaxin in complex with [2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindol-5-yl]-(3-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methanone, i.e. SMILES C1C(C1)c1cc(C(=O)N2Cc3c(ccc(c3)C(=O)N3CCC4=C(C3)C(=NO4)O)C2)cc(OCC2CCOCC2)n1 with IC50=0.0102556 microM
Descriptor: (2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-2,3-dihydro-1H-isoindol-5-yl)(3-hydroxy-6,7-dihydro[1,2]oxazolo[4,5-c]pyridin-5(4H)-yl)methanone, 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 (1.74 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G4H
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Crystal Structure of rat Autotaxin in complex with [2-methyl-4-(trifluoromethoxy)phenyl]methyl 2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate, i.e. SMILES N1(CCN2C(=CC(=N2)C(=O)N2CCC3=C(C2)N=NN3)C1)C(=O)OCc1c(cc(cc1)OC(F)(F)F)C with IC50=0.268343 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 (2.06 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
2A3Z
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Ternary complex of the WH2 domain of WASP with Actin-DNAse I
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, Actin, ...
Authors:Chereau, D, Kerff, F, Dominguez, R.
Deposit date:2005-06-27
Release date:2005-11-01
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.078 Å)
Cite:Actin-bound structures of Wiskott-Aldrich syndrome protein (WASP)-homology domain 2 and the implications for filament assembly
Proc.Natl.Acad.Sci.Usa, 102, 2005

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数据于2025-10-15公开中

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