4RIM
 
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6Q35
 | | Crystal structure of GES-5 beta-lactamase in complex with boronic inhibitor cpd 3 | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, DIMETHYL SULFOXIDE, ... | | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2018-12-03 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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4RHW
 | | Crystal structure of Apaf-1 CARD and caspase-9 CARD complex | | Descriptor: | Apoptotic protease-activating factor 1, CHLORIDE ION, Caspase-9, ... | | Authors: | Hu, Q, Wu, D, Yan, C, Shi, Y. | | Deposit date: | 2014-10-03 | | Release date: | 2014-10-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular determinants of caspase-9 activation by the Apaf-1 apoptosome.
Proc. Natl. Acad. Sci. U.S.A., 111, 2014
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6Q3D
 | | Dye type peroxidase Aa from Streptomyces lividans: 235.2 kGy structure | | Descriptor: | Deferrochelatase/peroxidase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Ebrahim, A, Moreno-Chicano, T, Worrall, J.A.R, Strange, R.W, Axford, D, Sherrell, D.A, Appleby, M, Owen, R.L. | | Deposit date: | 2018-12-04 | | Release date: | 2019-07-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins.
Iucrj, 6, 2019
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6QA4
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-pyridin-2-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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4RHT
 | | Crystal structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease | | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, Hypoxanthine-guanine phosphoribosyltransferase Hpt, MAGNESIUM ION, ... | | Authors: | Eng, W.S, Hockova, D, Spacek, P, West, N.P, Woods, K, Naesens, L.M.J, Keough, D.T, Guddat, L.W. | | Deposit date: | 2014-10-03 | | Release date: | 2015-05-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7633 Å) | | Cite: | First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity.
J.Med.Chem., 58, 2015
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6Q3Y
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16i | | Descriptor: | (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Heidenreich, D, Watts, E, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Knapp, S, Hoelder, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
J.Med.Chem., 62, 2019
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4RIP
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4RHY
 | | Crystal structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease | | Descriptor: | Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, [2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid | | Authors: | Eng, W.S, Hockova, D, Spacek, P, West, N.P, Woods, K, Naesens, L.M.J, Keough, D.T, Guddat, L.W. | | Deposit date: | 2014-10-03 | | Release date: | 2015-05-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3196 Å) | | Cite: | First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity.
J.Med.Chem., 58, 2015
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4RHX
 | | Structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease | | Descriptor: | Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, [2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid | | Authors: | Eng, W.S, Hockova, D, Spacek, P, West, N.P, Woods, K, Naesens, L.M.J, Keough, D.T, Guddat, L.W. | | Deposit date: | 2014-10-03 | | Release date: | 2015-05-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.0322 Å) | | Cite: | First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity.
J.Med.Chem., 58, 2015
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4RHU
 | | Crystal structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease | | Descriptor: | Hypoxanthine-guanine phosphoribosyltransferase Hpt, MAGNESIUM ION, {[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid), ... | | Authors: | Eng, W.S, Hockova, D, Spacek, P, West, N.P, Woods, K, Naesens, L.M.J, Keough, D.T, Guddat, L.W. | | Deposit date: | 2014-10-03 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.573 Å) | | Cite: | First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity.
J.Med.Chem., 58, 2015
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1Y8J
 | | Crystal Structure of human NEP complexed with an imidazo[4,5-c]pyridine inhibitor | | Descriptor: | 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Sahli, S, Frank, B, Schweizer, W.B, Diederich, F, Blum-Kaelin, D, Aebi, J.D, Bohm, H.J, Oefner, C, Dale, G.E. | | Deposit date: | 2004-12-13 | | Release date: | 2005-06-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Second-Generation Inhibitors for the Metalloprotease Neprilysin Based on Bicyclic Heteroaromatic Scaffolds: Synthesis, Biological Activity, and X-ray Crystal Structure Analysis
HELV.CHIM.ACTA, 88, 2005
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6QBR
 | | structure of the core domaine of Knr4, an intrinsically disordered protein from Saccharomyces cerevisiae - mutant S200D, S203D | | Descriptor: | Cell wall assembly regulator SMI1 | | Authors: | Guillien, M, Batista, M, Francois, J.M, Mourey, L, Maveyraud, L, Zerbib, D. | | Deposit date: | 2018-12-21 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | structure of the core domaine of Knr4, an intrinsically disordered protein from Saccharomyces cerevisiae - mutant S200D, S203D
To Be Published
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4RJK
 | | Acetolactate synthase from Bacillus subtilis bound to LThDP - crystal form II | | 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, Acetolactate synthase, MAGNESIUM ION, ... | | Authors: | Sommer, B, von Moeller, H, Haack, M, Qoura, F, Langner, C, Bourenkov, G, Garbe, D, Brueck, T, Loll, B. | | Deposit date: | 2014-10-09 | | Release date: | 2014-10-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.
Chembiochem, 16, 2015
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6Q7D
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL13 | | Descriptor: | 3-[[4-imidazol-1-yl-6-(4-oxidanylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-12-13 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.978 Å) | | Cite: | Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
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6QDL
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1YC0
 | | short form HGFA with first Kunitz domain from HAI-1 | | Descriptor: | Hepatocyte growth factor activator, Kunitz-type protease inhibitor 1, PHOSPHATE ION | | Authors: | Shia, S, Stamos, J, Kirchhofer, D, Fan, B, Wu, J, Corpuz, R.T, Santell, L, Lazarus, R.A, Eigenbrot, C. | | Deposit date: | 2004-12-21 | | Release date: | 2005-02-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Conformational lability in serine protease active sites: structures of hepatocyte growth factor activator (HGFA) alone and with the inhibitory domain from HGFA inhibitor-1B.
J.Mol.Biol., 346, 2005
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4RJJ
 | | Acetolactate synthase from Bacillus subtilis bound to ThDP - crystal form II | | Descriptor: | ACETATE ION, Acetolactate synthase, MAGNESIUM ION, ... | | Authors: | Sommer, B, von Moeller, H, Haack, M, Qoura, F, Langner, C, Bourenkov, G, Garbe, D, Brueck, T, Loll, B. | | Deposit date: | 2014-10-09 | | Release date: | 2014-10-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.
Chembiochem, 16, 2015
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1YCL
 | | Crystal Structure of B. subtilis LuxS in Complex with a Catalytic 2-Ketone Intermediate | | Descriptor: | (S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]MERCAPTO-BUTYRIC ACID, COBALT (II) ION, S-ribosylhomocysteinase, ... | | Authors: | Rajan, R, Zhu, J, Hu, X, Pei, D, Bell, C.E. | | Deposit date: | 2004-12-22 | | Release date: | 2005-03-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of S-Ribosylhomocysteinase (LuxS) in Complex with a Catalytic 2-Ketone Intermediate.
Biochemistry, 44, 2005
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6QAL
 | | ERK2 mini-fragment binding | | Descriptor: | 1,1-bis(oxidanylidene)thietan-3-ol, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6ZE1
 | | human NBD1 of CFTR in complex with nanobody G11a | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, ... | | Authors: | Garcia-Pino, A, Govaerts, C, Scholl, D, Sigoillot, M. | | Deposit date: | 2020-06-15 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.705 Å) | | Cite: | A topological switch in CFTR modulates channel activity and sensitivity to unfolding.
Nat.Chem.Biol., 17, 2021
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6QAW
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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4RJI
 | | Acetolactate synthase from Bacillus subtilis bound to ThDP - crystal form I | | Descriptor: | Acetolactate synthase, MAGNESIUM ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Sommer, B, von Moeller, H, Haack, M, Qoura, F, Langner, C, Bourenkov, G, Garbe, D, Brueck, T, Loll, B. | | Deposit date: | 2014-10-09 | | Release date: | 2014-10-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.
Chembiochem, 16, 2015
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4RJE
 | | Aerococcus viridans L-lactate oxidase mutant | | Descriptor: | 1,2-ETHANEDIOL, 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, Lactate oxidase, ... | | Authors: | Rainer, D, Nidetzky, B, Wilson, D.K. | | Deposit date: | 2014-10-08 | | Release date: | 2014-12-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The Ala95-to-Gly substitution in Aerococcus viridans l-lactate oxidase revisited - structural consequences at the catalytic site and effect on reactivity with O2 and other electron acceptors.
Febs J., 282, 2015
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6UAN
 | | B-Raf:14-3-3 complex | | Descriptor: | 14-3-3 zeta, Serine/threonine-protein kinase B-raf | | Authors: | Kondo, Y, Ognjenovic, J, Banerjee, S, Karandur, D, Merk, A, Kulhanek, K, Wong, K, Roose, J.P, Subramaniam, S, Kuriyan, J. | | Deposit date: | 2019-09-11 | | Release date: | 2019-09-25 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Cryo-EM structure of a dimeric B-Raf:14-3-3 complex reveals asymmetry in the active sites of B-Raf kinases.
Science, 366, 2019
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