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1Q8T
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BU of 1q8t by Molmil
The Catalytic Subunit of cAMP-dependent Protein Kinase (PKA) in Complex with Rho-kinase Inhibitor Y-27632
Descriptor: (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE, 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 Å)
Cite:Protein kinase A in complex with Rho-kinase inhibitors Y-27632, Fasudil, and H-1152P: structural basis of selectivity.
Structure, 11, 2003
1Q8W
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BU of 1q8w by Molmil
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
1Q8U
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BU of 1q8u by Molmil
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
1SMH
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BU of 1smh by Molmil
Protein kinase A variant complex with completely ordered N-terminal helix
Descriptor: (R,R)-2,3-BUTANEDIOL, N-OCTANOYL-N-METHYLGLUCAMINE, cAMP-Dependent Protein Kinase, ...
Authors:Breitenlechner, C, Engh, R.A, Huber, R, Kinzel, V, Bossemeyer, D, Gassel, M.
Deposit date:2004-03-09
Release date:2004-07-06
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (2.044 Å)
Cite:The Typically Disordered N-Terminus of PKA Can Fold as a Helix and Project the Myristoylation Site into Solution
Biochemistry, 43, 2004
6HKN
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BU of 6hkn by Molmil
Crystal structure of Compound 35 with ERK5
Descriptor: Mitogen-activated protein kinase 7, [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
Authors:Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A.
Deposit date:2018-09-07
Release date:2019-02-27
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
6HKM
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BU of 6hkm by Molmil
Crystal structure of Compound 1 with ERK5
Descriptor: Mitogen-activated protein kinase 7, [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
Authors:Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A.
Deposit date:2018-09-07
Release date:2019-02-27
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
6YM5
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BU of 6ym5 by Molmil
Crystal structure of BAY-091 with PIP4K2A
Descriptor: (2~{R})-2-[[3-cyano-2-[4-(2-fluoranyl-3-methyl-phenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid, PHOSPHATE ION, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
Authors:Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C.
Deposit date:2020-04-07
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
6YM3
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BU of 6ym3 by Molmil
Crystal structure of Compound 1 with PIP4K2A
Descriptor: (2~{R})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-5,8-dihydro-1,7-naphthyridin-4-yl]amino]propanoic acid, PHOSPHATE ION, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
Authors:Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C.
Deposit date:2020-04-07
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
6YM4
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BU of 6ym4 by Molmil
Crystal structure of BAY-297 with PIP4K2A
Descriptor: (2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide, GLYCEROL, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
Authors:Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C.
Deposit date:2020-04-07
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
6T6A
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BU of 6t6a by Molmil
Crystal structure of DYRK1A complexed with KuFal319 (compound 11)
Descriptor: 4-chloranyl-5~{H}-cyclohepta[b]indol-10-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ...
Authors:Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-10-18
Release date:2019-12-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:[ b ]-Annulated Halogen-Substituted Indoles as Potential DYRK1A Inhibitors.
Molecules, 24, 2019
7NXZ
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BU of 7nxz by Molmil
Synthetic glycoform of Human Interleukin 6
Descriptor: Interleukin-6
Authors:Weyand, M, Unverzagt, C.
Deposit date:2021-03-19
Release date:2021-04-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.998 Å)
Cite:Natural Glycoforms of Human Interleukin 6 Show Atypical Plasma Clearance.
Angew.Chem.Int.Ed.Engl., 60, 2021
7NTR
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BU of 7ntr by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SUBSTRATE MIMIC 3-PHENYLPROPIONATE
Descriptor: Branched-chain-amino-acid aminotransferase, cytosolic, HYDROCINNAMIC ACID, ...
Authors:Hillig, R.C.
Deposit date:2021-03-10
Release date:2022-09-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NWE
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BU of 7nwe by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 10
Descriptor: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-16
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NY9
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BU of 7ny9 by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 38
Descriptor: 3-[2,6-bis(oxidanylidene)-4-(trifluoromethyl)-5~{H}-pyrimidin-1-yl]-~{N}-methyl-2-pyridin-2-yl-imidazo[1,2-a]pyridine-7-carboxamide, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-22
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NXO
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BU of 7nxo by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 24(5-F)
Descriptor: 4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-19
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NWB
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BU of 7nwb by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 1
Descriptor: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-16
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NWA
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BU of 7nwa by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND COMPOUND A
Descriptor: 2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-16
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NYA
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BU of 7nya by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR BAY-069 (COMPOUND 36)
Descriptor: 3-[4-chloranyl-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-5~{H}-pyrimidine-2,4-dione, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-22
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NWM
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BU of 7nwm by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 12
Descriptor: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-17
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NWC
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BU of 7nwc by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 2
Descriptor: 3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-16
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NXN
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BU of 7nxn by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 21(5-F)
Descriptor: 4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-19
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NY2
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BU of 7ny2 by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 35
Descriptor: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-19
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022

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