3OE1
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![BU of 3oe1 by Molmil](/molmil-images/mine/3oe1) | Pyruvate decarboxylase variant Glu473Asp from Z. mobilis in complex with reaction intermediate 2-lactyl-ThDP | Descriptor: | 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY-1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM, GLYCEROL, MAGNESIUM ION, ... | Authors: | Meyer, D, Neumann, P, Parthier, C, Tittmann, K. | Deposit date: | 2010-08-12 | Release date: | 2010-09-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.985 Å) | Cite: | Double duty for a conserved glutamate in pyruvate decarboxylase: evidence of the participation in stereoelectronically controlled decarboxylation and in protonation of the nascent carbanion/enamine intermediate . Biochemistry, 49, 2010
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4FEE
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![BU of 4fee by Molmil](/molmil-images/mine/4fee) | High-resolution structure of pyruvate oxidase in complex with reaction intermediate 2-hydroxyethyl-thiamin diphosphate carbanion-enamine, crystal B | Descriptor: | 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Meyer, D, Neumann, P, Koers, E, Sjuts, H, Luedtke, S, Sheldrick, G.M, Ficner, R, Tittmann, K. | Deposit date: | 2012-05-30 | Release date: | 2012-06-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Unexpected tautomeric equilibria of the carbanion-enamine intermediate in pyruvate oxidase highlight unrecognized chemical versatility of thiamin. Proc.Natl.Acad.Sci.USA, 109, 2012
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4FEG
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![BU of 4feg by Molmil](/molmil-images/mine/4feg) | High-resolution structure of pyruvate oxidase in complex with reaction intermediate 2-hydroxyethyl-thiamin diphosphate carbanion-enamine, crystal A | Descriptor: | 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Meyer, D, Neumann, P, Koers, E, Sjuts, H, Luedtke, S, Sheldrick, G.M, Ficner, R, Tittmann, K. | Deposit date: | 2012-05-30 | Release date: | 2012-06-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Unexpected tautomeric equilibria of the carbanion-enamine intermediate in pyruvate oxidase highlight unrecognized chemical versatility of thiamin. Proc.Natl.Acad.Sci.USA, 109, 2012
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1CDK
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![BU of 1cdk by Molmil](/molmil-images/mine/1cdk) | CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT (E.C.2.7.1.37) (PROTEIN KINASE A) COMPLEXED WITH PROTEIN KINASE INHIBITOR PEPTIDE FRAGMENT 5-24 (PKI(5-24) ISOELECTRIC VARIANT CA) AND MN2+ ADENYLYL IMIDODIPHOSPHATE (MNAMP-PNP) AT PH 5.6 AND 7C AND 4C | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE, MANGANESE (II) ION, MYRISTIC ACID, ... | Authors: | Bossemeyer, D, Engh, R.A, Kinzel, V, Ponstingl, H, Huber, R. | Deposit date: | 1994-07-04 | Release date: | 1995-10-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Phosphotransferase and substrate binding mechanism of the cAMP-dependent protein kinase catalytic subunit from porcine heart as deduced from the 2.0 A structure of the complex with Mn2+ adenylyl imidodiphosphate and inhibitor peptide PKI(5-24). EMBO J., 12, 1993
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3KFK
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![BU of 3kfk by Molmil](/molmil-images/mine/3kfk) | Crystal structures of a group II chaperonin from Methanococcus maripaludis | Descriptor: | Chaperonin, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | Authors: | Pereira, J.H, Ralston, C.Y, Douglas, N, Meyer, D, Knee, K.M, Goulet, D.R, King, J.A, Frydman, J, Adams, P.D. | Deposit date: | 2009-10-27 | Release date: | 2010-06-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (6.003 Å) | Cite: | Crystal structures of a group II chaperonin reveal the open and closed states associated with the protein folding cycle. J.Biol.Chem., 285, 2010
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3KFB
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![BU of 3kfb by Molmil](/molmil-images/mine/3kfb) | Crystal structure of a group II chaperonin from Methanococcus maripaludis | Descriptor: | Chaperonin, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Pereira, J.H, Ralston, C.Y, Douglas, N, Meyer, D, Knee, K.M, Goulet, D.R, King, J.A, Frydman, J, Adams, P.D. | Deposit date: | 2009-10-27 | Release date: | 2010-06-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structures of a group II chaperonin reveal the open and closed states associated with the protein folding cycle. J.Biol.Chem., 285, 2010
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3KFE
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![BU of 3kfe by Molmil](/molmil-images/mine/3kfe) | Crystal structures of a group II chaperonin from Methanococcus maripaludis | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Chaperonin, MAGNESIUM ION, ... | Authors: | Pereira, J.H, Ralston, C.Y, Douglas, N, Meyer, D, Knee, K.M, Goulet, D.R, King, J.A, Frydman, J, Adams, P.D. | Deposit date: | 2009-10-27 | Release date: | 2010-06-23 | Last modified: | 2021-10-13 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Crystal structures of a group II chaperonin reveal the open and closed states associated with the protein folding cycle. J.Biol.Chem., 285, 2010
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4JQ9
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![BU of 4jq9 by Molmil](/molmil-images/mine/4jq9) | Dihydrolipoyl dehydrogenase of Escherichia coli pyruvate dehydrogenase complex | Descriptor: | CHLORIDE ION, Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Tietzel, M, Neumann, P, Meyer, D, Ficner, R, Tittmann, K. | Deposit date: | 2013-03-20 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Dihydrolipoyl dehydrogenase of Escherichia coli pyruvate dehydrogenase complex TO BE PUBLISHED
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1HFO
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![BU of 1hfo by Molmil](/molmil-images/mine/1hfo) | |
3FZN
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![BU of 3fzn by Molmil](/molmil-images/mine/3fzn) | Intermediate analogue in benzoylformate decarboxylase | Descriptor: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium, Benzoylformate decarboxylase, CHLORIDE ION, ... | Authors: | Bruning, M, Berheide, M, Meyer, D, Golbik, R, Bartunik, H, Liese, A, Tittmann, K. | Deposit date: | 2009-01-26 | Release date: | 2009-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structural and kinetic studies on native intermediates and an intermediate analogue in benzoylformate decarboxylase reveal a least motion mechanism with an unprecedented short-lived predecarboxylation intermediate. Biochemistry, 48, 2009
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2EZ8
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![BU of 2ez8 by Molmil](/molmil-images/mine/2ez8) | Pyruvate oxidase variant F479W in complex with reaction intermediate 2-lactyl-thiamin diphosphate | Descriptor: | 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY-1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, ... | Authors: | Wille, G, Meyer, D, Steinmetz, A, Hinze, E, Golbik, R, Tittmann, K. | Deposit date: | 2005-11-10 | Release date: | 2006-04-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.963 Å) | Cite: | The catalytic cycle of a thiamin diphosphate enzyme examined by cryocrystallography. Nat.Chem.Biol., 2, 2006
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2EZ4
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![BU of 2ez4 by Molmil](/molmil-images/mine/2ez4) | Pyruvate oxidase variant F479W | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Wille, G, Meyer, D, Steinmetz, A, Hinze, E, Golbik, R, Tittmann, K. | Deposit date: | 2005-11-10 | Release date: | 2006-04-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | The catalytic cycle of a thiamin diphosphate enzyme examined by cryocrystallography. Nat.Chem.Biol., 2, 2006
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2EZT
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![BU of 2ezt by Molmil](/molmil-images/mine/2ezt) | Pyruvate oxidase variant F479W in complex with reaction intermediate 2-hydroxyethyl-thiamin diphosphate | Descriptor: | 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, ... | Authors: | Wille, G, Meyer, D, Steinmetz, A, Hinze, E, Golbik, R, Tittmann, K. | Deposit date: | 2005-11-10 | Release date: | 2006-04-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | The catalytic cycle of a thiamin diphosphate enzyme examined by cryocrystallography. Nat.Chem.Biol., 2, 2006
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2EZU
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![BU of 2ezu by Molmil](/molmil-images/mine/2ezu) | Pyruvate oxidase variant F479W in complex with reaction intermediate 2-acetyl-thiamin diphosphate | Descriptor: | 2-ACETYL-THIAMINE DIPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, ... | Authors: | Wille, G, Meyer, D, Steinmetz, A, Hinze, E, Golbik, R, Tittmann, K. | Deposit date: | 2005-11-10 | Release date: | 2006-04-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | The catalytic cycle of a thiamin diphosphate enzyme examined by cryocrystallography. Nat.Chem.Biol., 2, 2006
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2EZ9
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![BU of 2ez9 by Molmil](/molmil-images/mine/2ez9) | Pyruvate oxidase variant F479W in complex with reaction intermediate analogue 2-phosphonolactyl-thiamin diphosphate | Descriptor: | 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HYDROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2-{[(S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, ... | Authors: | Wille, G, Meyer, D, Steinmetz, A, Hinze, E, Golbik, R, Tittmann, K. | Deposit date: | 2005-11-10 | Release date: | 2006-04-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The catalytic cycle of a thiamin diphosphate enzyme examined by cryocrystallography. Nat.Chem.Biol., 2, 2006
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2GNI
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![BU of 2gni by Molmil](/molmil-images/mine/2gni) | PKA fivefold mutant model of Rho-kinase with inhibitor Fasudil (HA1077) | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase inhibitor alpha, cAMP-dependent protein kinase, ... | Authors: | Bonn, S, Herrero, S, Breitenlechner, C.B, Engh, R.A, Gassel, M, Bossemeyer, D. | Deposit date: | 2006-04-10 | Release date: | 2006-05-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structural analysis of protein kinase A mutants with Rho-kinase inhibitor specificity J.Biol.Chem., 281, 2006
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2GNL
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![BU of 2gnl by Molmil](/molmil-images/mine/2gnl) | PKA threefold mutant model of Rho-kinase with inhibitor H-1152P | Descriptor: | (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE, cAMP-dependent protein kinase inhibitor alpha, cAMP-dependent protein kinase, ... | Authors: | Bonn, S, Herrero, S, Breitenlechner, C.B, Engh, R.A, Gassel, M, Bossemeyer, D. | Deposit date: | 2006-04-10 | Release date: | 2006-05-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural analysis of protein kinase A mutants with Rho-kinase inhibitor specificity J.Biol.Chem., 281, 2006
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2GFC
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![BU of 2gfc by Molmil](/molmil-images/mine/2gfc) | cAMP-dependent protein kinase PKA catalytic subunit with PKI-5-24 | Descriptor: | N-OCTANE, cAMP-dependent protein kinase inhibitor alpha, cAMP-dependent protein kinase, ... | Authors: | Bonn, S, Herrero, S, Breitenlechner, C.B, Engh, R.A, Gassel, M, Bossemeyer, D. | Deposit date: | 2006-03-21 | Release date: | 2006-05-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structural Analysis of Protein Kinase A Mutants with Rho-kinase Inhibitor Specificity. J.Biol.Chem., 281, 2006
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3AGM
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![BU of 3agm by Molmil](/molmil-images/mine/3agm) | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-670 | Descriptor: | N~2~-{8-OXO-8-[4-(9H-PURIN-6-YL)PIPERAZIN-1-YL]OCTANOYL}-D-ARGINYL-D-ARGINYL-D-ARGINYL-D-ARGINYL-D-ARGINYL-D-ARGININAMIDE, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Pflug, A, Ragozina, J, Uri, A, Bossemeyer, D, Engh, R.A. | Deposit date: | 2010-04-02 | Release date: | 2010-09-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Diversity of bisubstrate binding modes of adenosine analogue-oligoarginine conjugates in protein kinase a and implications for protein substrate interactions. J.Mol.Biol., 403, 2010
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1STC
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![BU of 1stc by Molmil](/molmil-images/mine/1stc) | CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT IN COMPLEX WITH STAUROSPORINE | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE, PROTEIN KINASE INHIBITOR, STAUROSPORINE | Authors: | Prade, L, Engh, R.A, Girod, A, Kinzel, V, Huber, R, Bossemeyer, D. | Deposit date: | 1997-10-10 | Release date: | 1998-02-25 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Staurosporine-induced conformational changes of cAMP-dependent protein kinase catalytic subunit explain inhibitory potential. Structure, 5, 1997
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1Q61
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![BU of 1q61 by Molmil](/molmil-images/mine/1q61) | PKA triple mutant model of PKB | Descriptor: | N-OCTANOYL-N-METHYLGLUCAMINE, cAMP-dependent protein kinase inhibitor, alpha form, ... | Authors: | Gassel, M, Breitenlechner, C.B, Rueger, P, Jucknischke, U, Schneider, T, Huber, R, Bossemeyer, D, Engh, R.A. | Deposit date: | 2003-08-12 | Release date: | 2003-09-30 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mutants of protein kinase A that mimic the ATP-binding site of protein kinase B (AKT) J.Mol.Biol., 329, 2003
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3BWJ
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![BU of 3bwj by Molmil](/molmil-images/mine/3bwj) | Complex of PKA with the bisubstrate protein kinase inhibitor lead compound Arc-1034 | Descriptor: | (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide, cAMP-dependent protein kinase, alpha-catalytic subunit | Authors: | Lavogina, D, Koenig, N, Uri, A, Bossemeyer, D. | Deposit date: | 2008-01-09 | Release date: | 2009-02-03 | Last modified: | 2019-09-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural analysis of ARC-type inhibitor (ARC-1034) binding to protein kinase A catalytic subunit and rational design of bisubstrate analogue inhibitors of basophilic protein kinases. J.Med.Chem., 52, 2009
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1Q8W
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![BU of 1q8w by Molmil](/molmil-images/mine/1q8w) | The Catalytic Subunit of cAMP-dependent Protein Kinase in Complex with Rho-kinase Inhibitor Fasudil (HA-1077) | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase inhibitor, alpha form, ... | Authors: | Breitenlechner, C, Gassel, M, Hidaka, H, Kinzel, V, Huber, R, Engh, R.A, Bossemeyer, D. | Deposit date: | 2003-08-22 | Release date: | 2003-12-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Protein kinase A in complex with Rho-kinase inhibitors Y-27632, Fasudil, and H-1152P: structural basis of selectivity. Structure, 11, 2003
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1Q8U
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![BU of 1q8u by Molmil](/molmil-images/mine/1q8u) | The Catalytic Subunit of cAMP-dependent Protein Kinase in Complex with Rho-kinase Inhibitor H-1152P | Descriptor: | (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE, N-OCTANOYL-N-METHYLGLUCAMINE, cAMP-dependent protein kinase inhibitor, ... | Authors: | Breitenlechner, C, Gassel, M, Hidaka, H, Kinzel, V, Huber, R, Engh, R.A, Bossemeyer, D. | Deposit date: | 2003-08-22 | Release date: | 2003-12-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Protein kinase A in complex with Rho-kinase inhibitors Y-27632, Fasudil, and H-1152P: structural basis of selectivity. Structure, 11, 2003
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1Q24
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![BU of 1q24 by Molmil](/molmil-images/mine/1q24) | PKA double mutant model of PKB in complex with MgATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, cAMP-dependent Protein Kinase Inhibitor, ... | Authors: | Gassel, M, Breitenlechner, C.B, Rueger, P, Jucknischke, U, Schneider, T, Huber, R, Bossemeyer, D, Engh, R.A. | Deposit date: | 2003-07-23 | Release date: | 2003-08-19 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Mutants of protein kinase A that mimic the ATP-binding site of protein kinase B (AKT) J.Mol.Biol., 329, 2003
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