5PAR
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![BU of 5par by Molmil](/molmil-images/mine/5par) | Crystal Structure of Factor VIIa in complex with 1H-benzimidazol-2-amine | Descriptor: | 1H-benzimidazol-2-amine, CALCIUM ION, CHLORIDE ION, ... | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | Deposit date: | 2016-11-10 | Release date: | 2017-06-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of a Factor VIIa complex To be published
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5PAM
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![BU of 5pam by Molmil](/molmil-images/mine/5pam) | Crystal Structure of Factor VIIa in complex with 2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone | Descriptor: | (2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone, CALCIUM ION, CHLORIDE ION, ... | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | Deposit date: | 2016-11-10 | Release date: | 2017-06-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structure of a Factor VIIa complex To be published
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5PB0
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![BU of 5pb0 by Molmil](/molmil-images/mine/5pb0) | Crystal Structure of Factor VIIa in complex with 2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid | Descriptor: | (2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | Deposit date: | 2016-11-10 | Release date: | 2017-06-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Crystal Structure of a Factor VIIa complex To be published
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5P92
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![BU of 5p92 by Molmil](/molmil-images/mine/5p92) | humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide at 1.61A | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide, ... | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | Deposit date: | 2016-08-29 | Release date: | 2017-08-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Crystal Structure of a COMT complex To be published
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5P9E
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![BU of 5p9e by Molmil](/molmil-images/mine/5p9e) | rat catechol O-methyltransferase in complex with N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.50A | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ... | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | Deposit date: | 2016-08-30 | Release date: | 2017-08-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal Structure of a COMT complex To be published
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5P9R
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![BU of 5p9r by Molmil](/molmil-images/mine/5p9r) | |
5PA4
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![BU of 5pa4 by Molmil](/molmil-images/mine/5pa4) | |
5PAF
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![BU of 5paf by Molmil](/molmil-images/mine/5paf) | Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide;2,2,2-trifluoroacetic acid | Descriptor: | CALCIUM ION, CHLORIDE ION, Coagulation factor VII heavy chain, ... | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | Deposit date: | 2016-11-10 | Release date: | 2017-06-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal Structure of a Factor VIIa complex To be published
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5PAX
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![BU of 5pax by Molmil](/molmil-images/mine/5pax) | Crystal Structure of Factor VIIa in complex with 1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea | Descriptor: | 1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea, CALCIUM ION, CHLORIDE ION, ... | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | Deposit date: | 2016-11-10 | Release date: | 2017-06-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Crystal Structure of a Factor VIIa complex To be published
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5PZY
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![BU of 5pzy by Molmil](/molmil-images/mine/5pzy) | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-(2-chlorophenyl)sulfonylurea | Descriptor: | Fructose-1,6-bisphosphatase 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-chlorobenzene-1-sulfonamide | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-04-18 | Release date: | 2019-01-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-(2-chlorophenyl)sulfonylurea To be published
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5PZQ
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![BU of 5pzq by Molmil](/molmil-images/mine/5pzq) | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid | Descriptor: | 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid, Fructose-1,6-bisphosphatase 1 | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-04-16 | Release date: | 2019-01-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid To be published
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5Q07
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![BU of 5q07 by Molmil](/molmil-images/mine/5q07) | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-6-morpholin-4-ylpyridin-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea | Descriptor: | Fructose-1,6-bisphosphatase 1, N-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-04-16 | Release date: | 2019-01-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.424 Å) | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(4-bromo-6-morpholin-4-ylpyridin-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea To be published
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5PZW
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![BU of 5pzw by Molmil](/molmil-images/mine/5pzw) | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea | Descriptor: | AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Fructose-1,6-bisphosphatase 1, N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide) | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-04-16 | Release date: | 2019-01-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea To be published
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5Q0B
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![BU of 5q0b by Molmil](/molmil-images/mine/5q0b) | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-3-methyl-1,2-thiazol-5-yl)-3-(3-methylphenyl)sulfonylurea | Descriptor: | Fructose-1,6-bisphosphatase 1, N-[(4-bromo-3-methyl-1,2-thiazol-5-yl)carbamoyl]-3-methylbenzene-1-sulfonamide | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-04-18 | Release date: | 2019-01-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(4-bromo-3-methyl-1,2-thiazol-5-yl)-3-(3-methylphenyl)sulfonylurea To be published
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5P90
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![BU of 5p90 by Molmil](/molmil-images/mine/5p90) | humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide at 1.24A | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide, ... | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | Deposit date: | 2016-08-29 | Release date: | 2017-08-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Crystal Structure of a COMT complex To be published
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5P9W
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![BU of 5p9w by Molmil](/molmil-images/mine/5p9w) | rat catechol O-methyltransferase in complex with 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide, ... | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | Deposit date: | 2016-10-19 | Release date: | 2017-11-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Crystal Structure of a COMT complex To be published
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5PA9
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![BU of 5pa9 by Molmil](/molmil-images/mine/5pa9) | Crystal Structure of Factor VIIa in complex with phenylmethanamine;hydrochloride | Descriptor: | BENZYLAMINE, CALCIUM ION, CHLORIDE ION, ... | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | Deposit date: | 2016-11-10 | Release date: | 2017-06-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystal Structure of a Factor VIIa complex To be published
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5PAI
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![BU of 5pai by Molmil](/molmil-images/mine/5pai) | human factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide at 1.73A | Descriptor: | CALCIUM ION, CHLORIDE ION, Coagulation factor VII heavy chain, ... | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | Deposit date: | 2016-11-10 | Release date: | 2017-06-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Crystal Structure of a Factor VIIa complex To be published
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5QU1
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![BU of 5qu1 by Molmil](/molmil-images/mine/5qu1) | Crystal Structure of the monomeric human Nck SH3.1 domain, triclinic, 1.08A | Descriptor: | Cytoplasmic protein NCK1, SULFATE ION | Authors: | Burger, D, Ruf, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2019-12-13 | Release date: | 2020-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain. J.Biol.Chem., 295, 2020
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5QU5
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![BU of 5qu5 by Molmil](/molmil-images/mine/5qu5) | Domain Swap in the first SH3 domain of human Nck1 | Descriptor: | Cytoplasmic protein NCK1 | Authors: | Burger, D, Ruf, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2019-12-13 | Release date: | 2020-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain. J.Biol.Chem., 295, 2020
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5Q03
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![BU of 5q03 by Molmil](/molmil-images/mine/5q03) | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(2-methylpropyl)thiophen-2-yl]sulfonylurea | Descriptor: | Fructose-1,6-bisphosphatase 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methylpropyl)thiophene-2-sulfonamide | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-04-18 | Release date: | 2019-01-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(2-methylpropyl)thiophen-2-yl]sulfonylurea To be published
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5Q01
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![BU of 5q01 by Molmil](/molmil-images/mine/5q01) | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(4,5-dichloro-2-methylpyrazol-3-yl)oxyphenyl]sulfonylurea | Descriptor: | Fructose-1,6-bisphosphatase 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-[(3,4-dichloro-1-methyl-1H-pyrazol-5-yl)oxy]benzene-1-sulfonamide | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-04-18 | Release date: | 2019-01-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.603 Å) | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(4,5-dichloro-2-methylpyrazol-3-yl)oxyphenyl]sulfonylurea To be published
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5PZS
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![BU of 5pzs by Molmil](/molmil-images/mine/5pzs) | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[6-[(3-chlorophenyl)sulfonylcarbamoylamino]hexyl]urea | Descriptor: | Fructose-1,6-bisphosphatase 1, N,N'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide) | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-04-11 | Release date: | 2019-01-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.368 Å) | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[6-[(3-chlorophenyl)sulfonylcarbamoylamino]hexyl]urea To be published
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5Q06
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![BU of 5q06 by Molmil](/molmil-images/mine/5q06) | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylurea | Descriptor: | Fructose-1,6-bisphosphatase 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-(2-methyl-1,3-thiazol-4-yl)benzene-1-sulfonamide | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-04-18 | Release date: | 2019-01-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylurea To be published
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5P96
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![BU of 5p96 by Molmil](/molmil-images/mine/5p96) | rat catechol O-methyltransferase in complex with N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.40A | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, ... | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | Deposit date: | 2016-08-30 | Release date: | 2017-08-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal Structure of a COMT complex To be published
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