3OZS
 
 | | Rat catechol O-methyltransferase in complex with a catechol-type, trifluoromethyl-imidazolyl-containing inhibitor - humanized form | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-09-27 | | Release date: | 2011-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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3OZR
 | | Rat catechol O-methyltransferase in complex with a catechol-type, bisubstrate inhibitor, no substituent in the adenine site - humanized form | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-09-27 | | Release date: | 2011-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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3S3X
 | | Structure of chicken acid-sensing ion channel 1 AT 3.0 A resolution in complex with psalmotoxin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Amiloride-sensitive cation channel 2, neuronal, ... | | Authors: | Dawson, R.J.P, Benz, J, Stohler, P, Tetaz, T, Joseph, C, Huber, S, Schmid, G, Huegin, D, Pflimlin, P, Trube, G, Rudolph, M.G, Hennig, M, Ruf, A. | | Deposit date: | 2011-05-18 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Structure of the Acid-sensing ion channel 1 in complex with the gating modifier Psalmotoxin 1.
Nat Commun, 3, 2012
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3S3W
 | | Structure of chicken acid-sensing ion channel 1 at 2.6 a resolution and ph 7.5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Amiloride-sensitive cation channel 2, ... | | Authors: | Dawson, R.J.P, Benz, J, Stohler, P, Tetaz, T, Joseph, C, Huber, S, Schmid, G, Huegin, D, Pflimlin, P, Trube, G, Rudolph, M.G, Hennig, M, Ruf, A. | | Deposit date: | 2011-05-18 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of the Acid-sensing ion channel 1 in complex with the gating modifier Psalmotoxin 1.
Nat Commun, 3, 2012
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7GQT
 | | Crystal Structure of Werner helicase fragment 517-945 in complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, MAGNESIUM ION, ... | | Authors: | Classen, M, Benz, J, Brugger, D, Rudolph, M.G. | | Deposit date: | 2023-10-19 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase.
Nature, 2024
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7GQS
 | | Crystal Structure of Werner helicase fragment 517-945 in complex with ADP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ... | | Authors: | Classen, M, Benz, J, Brugger, D, Rudolph, M.G. | | Deposit date: | 2023-10-19 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase.
Nature, 2024
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7GQU
 | | Crystal Structure of Werner helicase fragment 517-945 in covalent complex with N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, GLYCEROL, ... | | Authors: | Classen, M, Benz, J, Brugger, D, Tagliente, O, Rudolph, M.G. | | Deposit date: | 2023-10-19 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase.
Nature, 2024
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5PAE
 | | Crystal Structure of Factor VIIa in complex with (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide | | Descriptor: | (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide, CALCIUM 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 (1.45 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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5PAV
 | | Crystal Structure of Factor VIIa in complex with N-(6-aminopyridin-3-yl)-5-hydroxy-1-phenylpyrazole-4-carboxamide | | 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 (1.4 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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5PB6
 | | Crystal Structure of Factor VIIa in complex with N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]pentanamide | | Descriptor: | CALCIUM ION, CHLORIDE ION, Coagulation factor VII heavy chain, ... | | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | | Deposit date: | 2016-11-16 | | Release date: | 2017-06-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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5PAO
 | | Crystal Structure of Factor VIIa in complex with (2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide;hydrobromide | | Descriptor: | (2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide, 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 (1.4 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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5PAU
 | | Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]phenyl]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 (1.55 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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5PAB
 | | Crystal Structure of Factor VIIa in complex with 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenylurea | | Descriptor: | 1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-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 (1.99 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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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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5PAA
 | | Crystal Structure of Factor VIIa in complex with cyclohexylmethanamine | | Descriptor: | AMINOMETHYLCYCLOHEXANE, 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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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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5PA8
 | | Crystal Structure of Factor VIIa in complex with cyclohexanamine | | Descriptor: | CALCIUM ION, CHLORIDE ION, CYCLOHEXYLAMMONIUM 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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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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5PAY
 | | Crystal Structure of Factor VIIa in complex with 1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea | | Descriptor: | 1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea, 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 (1.66 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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5PB3
 | | Crystal Structure of Factor VIIa in complex with 1-[[3-[4-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-hydroxypyrazol-1-yl]phenyl]methyl]-3-phenylurea | | Descriptor: | CALCIUM ION, CHLORIDE ION, Coagulation factor VII heavy chain, ... | | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | | Deposit date: | 2016-11-16 | | Release date: | 2017-06-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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5PB1
 | | Crystal Structure of Factor VIIa in complex with benzenecarboximidamide | | Descriptor: | BENZAMIDINE, CALCIUM 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 (1.9 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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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
 | | 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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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
 | | 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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