3DLA
 
 | | X-ray crystal structure of glutamine-dependent NAD+ synthetase from Mycobacterium tuberculosis bound to NaAD+ and DON | | Descriptor: | 5-OXO-L-NORLEUCINE, GLYCEROL, Glutamine-dependent NAD(+) synthetase, ... | | Authors: | LaRonde-LeBlanc, N.A, Resto, M, Gerratana, B. | | Deposit date: | 2008-06-26 | | Release date: | 2009-03-10 | | Last modified: | 2019-10-23 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Regulation of active site coupling in glutamine-dependent NAD(+) synthetase.
Nat.Struct.Mol.Biol., 16, 2009
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7AW0
 | | MerTK kinase domain in complex with purine inhibitor | | Descriptor: | 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Clarke, M, Disch, J, Goldberg, K, Guilinger, J, Hennessy, E.J, Jetson, R, Ginkunja, D, Hardaker, E, Keefe, A, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S, Zhang, Y. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.893 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AVY
 | | MerTK kinase domain in complex with quinazoline-based inhbitor | | Descriptor: | N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine, SULFATE ION, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AVZ
 | | MerTK kinase domain in complex with a bisaminopyrimidine inhibitor | | Descriptor: | (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase Mer | | Authors: | Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AVX
 | | MerTK kinase domain in complex with NPS-1034 | | Descriptor: | 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AW3
 | | MerTK kinase domain with type 1 inhibitor from a DNA-encoded library | | Descriptor: | 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AW2
 | | MerTK kinase domain with type 1.5 inhibitor from a DNA-encoded library | | Descriptor: | 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AW4
 | | MerTK kinase domain with type 3 inhibitor from a DNA-encoded library | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide, CHLORIDE ION, ... | | Authors: | Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AW1
 | | MerTK kinase domain in complex with a type 2 inhibitor | | Descriptor: | N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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5BYY
 | | ERK5 IN COMPLEX WITH SMALL MOLECULE | | Descriptor: | 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Mitogen-activated protein kinase 7 | | Authors: | Chen, H, Tucker, J, Wang, X, Gavine, P.R, Philips, C, Augustin, M.A, Schreiner, P, Steinbacher, S, Preston, M, Ogg, D. | | Deposit date: | 2015-06-11 | | Release date: | 2016-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016
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5BYZ
 | | ERK5 in complex with small molecule | | Descriptor: | 4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide, GLYCEROL, Mitogen-activated protein kinase 7 | | Authors: | Chen, H, Tucker, J, Wang, X, Gavine, P.R, Philips, C, Augustin, M.A, Schreiner, P, Steinbacher, S, Preston, M, Ogg, D. | | Deposit date: | 2015-06-11 | | Release date: | 2016-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016
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4D4L
 | | human PFKFB3 in complex with a pyrrolopyrimidone compound | | Descriptor: | 5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | | Authors: | Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J. | | Deposit date: | 2014-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.16 Å) | | Cite: | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published
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4D4K
 | | human PFKFB3 in complex with a pyrrolopyrimidone compound | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, 7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, ... | | Authors: | Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J. | | Deposit date: | 2014-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published
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4D4M
 | | human PFKFB3 in complex with a pyrrolopyrimidone compound | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, 7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, ... | | Authors: | Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J. | | Deposit date: | 2014-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published
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4D4J
 | | human PFKFB3 in complex with a pyrrolopyrimidone compound | | Descriptor: | 5-(4-bromophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | | Authors: | Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J. | | Deposit date: | 2014-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published
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6OFC
 | | Crystal structure of M. tuberculosis glutamine-dependent NAD+ synthetase complexed with Sulfonamide derivative 1, pyrophosphate, and glutamine | | Descriptor: | 5'-O-[(pyridine-3-carbonyl)sulfamoyl]adenosine, CHLORIDE ION, GLUTAMINE, ... | | Authors: | Chuenchor, W, Doukov, T.I, Gerratana, B. | | Deposit date: | 2019-03-28 | | Release date: | 2020-01-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | Different ways to transport ammonia in human and Mycobacterium tuberculosis NAD+synthetases.
Nat Commun, 11, 2020
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6OFB
 | | Crystal structure of human glutamine-dependent NAD+ synthetase complexed with NaAD+, AMP, pyrophosphate, and Mg2+ | | Descriptor: | ADENOSINE MONOPHOSPHATE, CHLORIDE ION, Glutamine-dependent NAD(+) synthetase, ... | | Authors: | Chuenchor, W, Doukov, T.I, Gerratana, B. | | Deposit date: | 2019-03-28 | | Release date: | 2020-01-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Different ways to transport ammonia in human and Mycobacterium tuberculosis NAD+synthetases.
Nat Commun, 11, 2020
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3SDB
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3SZG
 | | Crystal structure of C176A glutamine-dependent NAD+ synthetase from M. tuberculosis bound to AMP/PPi and NaAD+ | | Descriptor: | ADENOSINE MONOPHOSPHATE, GLYCEROL, Glutamine-dependent NAD(+) synthetase, ... | | Authors: | Chuenchor, W, Doukov, T, Gerratana, B. | | Deposit date: | 2011-07-19 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Regulation of the intersubunit ammonia tunnel in Mycobacterium tuberculosis glutamine-dependent NAD+ synthetase.
Biochem.J., 443, 2012
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3SYT
 | | Crystal structure of glutamine-dependent NAD+ synthetase from M. tuberculosis bound to AMP/PPi, NAD+, and glutamate | | Descriptor: | ADENOSINE MONOPHOSPHATE, GLUTAMIC ACID, GLYCEROL, ... | | Authors: | Chuenchor, W, Gerratana, B. | | Deposit date: | 2011-07-18 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6511 Å) | | Cite: | Regulation of the intersubunit ammonia tunnel in Mycobacterium tuberculosis glutamine-dependent NAD+ synthetase.
Biochem.J., 443, 2012
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3SEQ
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3SEZ
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8GKF
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4ZSG
 | | MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR | | Descriptor: | 3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide, GLYCEROL, Mitogen-activated protein kinase 7 | | Authors: | Tucker, J, Ogg, D.J. | | Deposit date: | 2015-05-13 | | Release date: | 2016-05-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016
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4ZSJ
 | | MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR | | Descriptor: | 3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide, GLYCEROL, Mitogen-activated protein kinase 7 | | Authors: | Tucker, J, Ogg, D.J. | | Deposit date: | 2015-05-13 | | Release date: | 2016-05-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016
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