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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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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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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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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5FSL
 | | MTH1 substrate recognition: Complex with a methylaminopurinone | | Descriptor: | 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, 9-METHYL-2-(METHYLAMINO)-1H-PURIN-6-ONE, SULFATE ION | | Authors: | Nissink, J.W.M, Bista, M, Breed, J, Carter, N, Embrey, K, Read, J, Phillips, C, Winter, J.J. | | Deposit date: | 2016-01-06 | | Release date: | 2016-07-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Mth1 Substrate Recognition--an Example of Specific Promiscuity.
Plos One, 11, 2016
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4XZ0
 | | ZAP-70-tSH2:compound-A complex | | Descriptor: | 1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone, SULFATE ION, Tyrosine-protein kinase ZAP-70 | | Authors: | Barros, T, Kuriyan, J, Visperas, P.R, Winger, J.A. | | Deposit date: | 2015-02-03 | | Release date: | 2015-06-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Modification by covalent reaction or oxidation of cysteine residues in the tandem-SH2 domains of ZAP-70 and Syk can block phosphopeptide binding.
Biochem. J., 465, 2015
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4XZ1
 | | ZAP-70-tSH2:Compound-B adduct | | Descriptor: | 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol, Tyrosine-protein kinase ZAP-70, doubly phosphorylated ITAM peptide | | Authors: | Barros, T, Kuriyan, J, Winger, J.A, Visperas, P.R. | | Deposit date: | 2015-02-03 | | Release date: | 2015-07-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Modification by covalent reaction or oxidation of cysteine residues in the tandem-SH2 domains of ZAP-70 and Syk can block phosphopeptide binding.
Biochem. J., 465, 2015
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5FSM
 | | MTH1 substrate recognition: Complex with a methylbenzimidazolyl acetamide. | | Descriptor: | 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Nissink, J.W.M, Bista, M, Breed, J, Carter, N, Embrey, K, Read, J, Phillips, C, Winter, J.J. | | Deposit date: | 2016-01-06 | | Release date: | 2016-07-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Mth1 Substrate Recognition--an Example of Specific Promiscuity.
Plos One, 11, 2016
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5FSO
 | | MTH1 substrate recognition: Complex with a methylaminopyrimidinedione. | | Descriptor: | 6-(METHYLAMINO)-1H-PYRIMIDINE-2,4-DIONE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, ACETATE ION, ... | | Authors: | Nissink, J.W.M, Bista, M, Breed, J, Carter, N, Embrey, K, Read, J, Phillips, C, Winter, J.J. | | Deposit date: | 2016-01-06 | | Release date: | 2017-01-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | MTH1 Substrate Recognition--An Example of Specific Promiscuity.
PLoS ONE, 11, 2016
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5FSI
 | | MTH1 substrate recognition: Complex with 8-oxo-dGTP. | | Descriptor: | 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | | Authors: | Nissink, J.W.M, Bista, M, Breed, J, Carter, N, Embrey, K, Read, J, Phillips, C, Winter, J.J. | | Deposit date: | 2016-01-06 | | Release date: | 2016-07-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Mth1 Substrate Recognition--an Example of Specific Promiscuity.
Plos One, 11, 2016
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5FSN
 | | MTH1 substrate recognition: Complex with a aminomethylpyrimidinyl oxypropanol. | | Descriptor: | 3-(2-AMINO-6-METHYL-PYRIMIDIN-4-YL)OXYPROPAN-1-OL, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, ACETATE ION, ... | | Authors: | Nissink, J.W.M, Bista, M, Breed, J, Carter, N, Embrey, K, Read, J, Phillips, C, Winter, J.J. | | Deposit date: | 2016-01-06 | | Release date: | 2016-07-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Mth1 Substrate Recognition--an Example of Specific Promiscuity.
Plos One, 11, 2016
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5FSK
 | | MTH1 substrate recognition: Complex with 8-oxo-dGTP. | | Descriptor: | 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, 8-OXO-ADENOSINE-5'-TRIPHOSPHATE, ACETATE ION | | Authors: | Nissink, J.W.M, Bista, M, Breed, J, Carter, N, Embrey, K, Read, J, Phillips, C, Winter, J.J. | | Deposit date: | 2016-01-06 | | Release date: | 2016-07-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Mth1 Substrate Recognition--an Example of Specific Promiscuity.
Plos One, 11, 2016
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5J7D
 | | Computationally Designed Thioredoxin dF106 | | Descriptor: | COPPER (II) ION, Designed Thioredoxin dF106 | | Authors: | Horowitz, S, Johansen, N, Olsen, J.G, Winther, J.R. | | Deposit date: | 2016-04-06 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Computational Redesign of Thioredoxin Is Hypersensitive toward Minor Conformational Changes in the Backbone Template.
J.Mol.Biol., 428, 2016
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7Q3J
 | | Computationally designed thioredoxin subjected to stability optimizing mutations. | | Descriptor: | GLYCEROL, MM9 | | Authors: | Norrild, R.K, Johansson, K.E, O'Shea, C, Lindorff-Larsen, K, Winther, J.R, Morth, J.P. | | Deposit date: | 2021-10-27 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Increasing protein stability by inferring substitution effects from high-throughput experiments.
Cell Rep Methods, 2, 2022
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7Q3K
 | | Computationally designed thioredoxin subjected to stability optimizing mutations. | | Descriptor: | SULFATE ION, eMM9 | | Authors: | Norrild, R.K, Johansson, K.E, O'Shea, C, Lindorff-Larsen, K, Winther, J.R, Morth, J.P. | | Deposit date: | 2021-10-27 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Increasing protein stability by inferring substitution effects from high-throughput experiments.
Cell Rep Methods, 2, 2022
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8OQB
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6CXD
 | | Crystal structure of peptidase B from Yersinia pestis CO92 at 2.75 A resolution | | Descriptor: | Peptidase B, SULFATE ION | | Authors: | Woinska, M, Lipowska, J, Shabalin, I.G, Cymborowski, M, Grimshaw, S, Winsor, J, Shuvalova, L, Satchell, K.J, Joachimiak, A, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-04-02 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural and biochemical analysis of Bacillus anthracis prephenate dehydrogenase reveals an unusual mode of inhibition by tyrosine via the ACT domain.
Febs J., 287, 2020
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1BK0
 | | ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ACV-FE COMPLEX) | | Descriptor: | FE (III) ION, ISOPENICILLIN N SYNTHASE, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | | Authors: | Roach, P.L, Clifton, I.J, Hensgens, C.M.H, Shibata, N, Schofield, C.J, Hajdu, J, Baldwin, J.E. | | Deposit date: | 1998-07-14 | | Release date: | 1999-01-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure of isopenicillin N synthase complexed with substrate and the mechanism of penicillin formation.
Nature, 387, 1997
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1BLZ
 | | ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ACV-FE-NO COMPLEX) | | Descriptor: | FE (III) ION, ISOPENICILLIN N SYNTHASE, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | | Authors: | Roach, P.L, Clifton, I.J, Hensgens, C.M.H, Shibata, N, Schofield, C.J, Hajdu, J, Baldwin, J.E. | | Deposit date: | 1998-07-22 | | Release date: | 1999-01-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure of isopenicillin N synthase complexed with substrate and the mechanism of penicillin formation.
Nature, 387, 1997
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6CTY
 | | Crystal structure of dihydroorotase pyrC from Yersinia pestis in complex with zinc and malate at 2.4 A resolution | | Descriptor: | D-MALATE, Dihydroorotase, ZINC ION | | Authors: | Lipowska, J, Shabalin, I.G, Winsor, J, Woinska, M, Cooper, D.R, Kwon, K, Shuvalova, L, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-03-23 | | Release date: | 2018-04-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Pyrimidine biosynthesis in pathogens - Structures and analysis of dihydroorotases from Yersinia pestis and Vibrio cholerae.
Int.J.Biol.Macromol., 136, 2019
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5I0C
 | | Crystal structure of predicted acyltransferase YjdJ with acyl-CoA N-acyltransferase domain from Escherichia coli str. K-12 | | Descriptor: | CADMIUM ION, NICKEL (II) ION, PHOSPHATE ION, ... | | Authors: | Filippova, E.V, Minasov, G, Wawrzak, Z, Shuvalova, L, Dubrovska, I, Winsor, J, Grimshaw, S, Wolfe, A.J, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-02-03 | | Release date: | 2016-02-24 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal structure of predicted acyltransferase YjdJ with acyl-CoA N-acyltransferase domain from Escherichia coli str. K-12
To Be Published
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6C43
 | | 2.9 Angstrom Resolution Crystal Structure of Gamma-Aminobutyraldehyde Dehydrogenase from Salmonella typhimurium. | | Descriptor: | Gamma-aminobutyraldehyde dehydrogenase | | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Winsor, J, Tekleab, H, Kwon, K, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-01-11 | | Release date: | 2018-01-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | 2.9 Angstrom Resolution Crystal Structure of Gamma-Aminobutyraldehyde Dehydrogenase from Salmonella typhimurium.
To Be Published
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6BWT
 | | 2.45 Angstrom Resolution Crystal Structure Thioredoxin Reductase from Francisella tularensis. | | Descriptor: | CHLORIDE ION, SULFATE ION, Thioredoxin reductase | | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Winsor, J, Grimshaw, S, Kwon, K, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-12-15 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | 2.45 Angstrom Resolution Crystal Structure Thioredoxin Reductase from Francisella tularensis.
To Be Published
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4ZAR
 | | Crystal Structure of Proteinase K from Engyodontium albuminhibited by METHOXYSUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE at 1.15 A resolution | | Descriptor: | CALCIUM ION, METHOXYSUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE, bound form, ... | | Authors: | Sawaya, M.R, Cascio, D, Collazo, M, Bond, C, Cohen, A, DeNicola, A, Eden, K, Jain, K, Leung, C, Lubock, N, McCormick, J, Rosinski, J, Spiegelman, L, Athar, Y, Tibrewal, N, Winter, J, Solomon, S. | | Deposit date: | 2015-04-14 | | Release date: | 2015-05-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Crystal Structure of Proteinase K from Engyodontium album inhibited by METHOXYSUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE at 1.15 A resolution
to be published
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6E4L
 | | The structure of the N-terminal domain of human clathrin heavy chain 1 (nTD) in complex with ES9 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(4-nitrophenyl)thiophene-2-sulfonamide, ACETATE ION, ... | | Authors: | Dejonghe, W, Sharma, I, Denoo, B, Munck, S.D, Bulut, H, Mylle, E, Vasileva, M, Lu, Q, Savatin, D.V, Mishev, K, Nerinckx, W, Staes, A, Drozdzecki, A, Audenaert, D, Madder, A, Friml, J, Damme, D.V, Gevaert, K, Haucke, V, Savvides, S, Winne, J, Russinova, E. | | Deposit date: | 2018-07-17 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Disruption of endocytosis through chemical inhibition of clathrin heavy chain function.
Nat.Chem.Biol., 15, 2019
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