6NGX
 
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(2,3-difluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.773 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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7UTB
 | | KPC-2 CARBAPENEMASE IN COMPLEX WITH THE BORONIC ACID INHIBITOR MB_076 | | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, [(1~{R})-1-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanoylamino]-2-(4-carboxy-1,2,3-triazol-1-yl)ethyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron | | Authors: | van den Akker, F, Alsenani, T.A. | | Deposit date: | 2022-04-26 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Boronic Acid Transition State Inhibitors as Potent Inactivators of KPC and CTX-M beta-Lactamases: Biochemical and Structural Analyses.
Antimicrob.Agents Chemother., 67, 2023
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7OON
 | | The X-ray structure of heme-bound murine HEBP1 | | Descriptor: | Heme-binding protein 1, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | McEwen, A.G, Poussin-Courmontagne, P, Birck, C, Goodfellow, B.J. | | Deposit date: | 2021-05-28 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The SOUL family of heme-binding proteins: Structure and function 15 years later
Coord. Chem. Rev, 448, 2021
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6W32
 | | Crystal structure of Sfh5 | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Phosphatidylinositol transfer protein SFH5 | | Authors: | Gulten, G, Khan, D, Aggarwal, A, Krieger, I, Sacchettini, J.C, Bankaitis, V.A. | | Deposit date: | 2020-03-08 | | Release date: | 2020-11-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A Sec14-like phosphatidylinositol transfer protein paralog defines a novel class of heme-binding proteins.
Elife, 9, 2020
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6NH9
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7U4C
 | | Borrelia burgdorferi HtpG N-terminal domain (1-228) in complex with BX-2819 | | Descriptor: | Chaperone protein HtpG, ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate | | Authors: | Kowalewski, M.E, Lietzan, A, Haystead, T, Redinbo, M.R. | | Deposit date: | 2022-02-28 | | Release date: | 2023-03-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Targeting Borrelia burgdorferi HtpG with a berserker molecule, a strategy for anti-microbial development.
Cell Chem Biol, 2023
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6Q4Y
 | | Structure of MPT-2, a GDP-Man-dependent mannosyltransferase from Leishmania mexicana, in complex with mannose | | Descriptor: | LmxM MPT-2, alpha-D-mannopyranose, beta-D-mannopyranose | | Authors: | Sobala, L.F, Males, A, Bastidas, L.M, Ward, T, Sernee, M.F, Ralton, J.E, Nero, T.L, Cobbold, S, Kloehn, J, Viera-Lara, M, Stanton, L, Hanssen, E, Parker, M.W, Williams, S.J, McConville, M.J, Davies, G.J. | | Deposit date: | 2018-12-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites.
Cell Host Microbe, 26, 2019
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8RP4
 | | Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis (D156A mutant) | | Descriptor: | 1,2-ETHANEDIOL, Alpha-methylacyl-CoA racemase, DI(HYDROXYETHYL)ETHER | | Authors: | Mojanaga, O.O, Acharya, K.R, Lloyd, M.D. | | Deposit date: | 2024-01-12 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | alpha-Methylacyl-CoA Racemase from Mycobacterium tuberculosis -Detailed Kinetic and Structural Characterization of the Active Site.
Biomolecules, 14, 2024
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7UJX
 | | Structure of cAMP-dependent protein kinase using a MD-MX procedure, produced using 2.4 Angstrom data | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Wych, D.C, Aoto, P.C, Wall, M.E. | | Deposit date: | 2022-03-31 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular-dynamics simulation methods for macromolecular crystallography.
Acta Crystallogr D Struct Biol, 79, 2023
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6W9I
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6NHC
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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6W3A
 | | Structure of unphosphorylated IRE1 in complex with G-7658 | | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1, ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide | | Authors: | Ferri, E, Wang, W, Joachim, R, Mortara, K. | | Deposit date: | 2020-03-09 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.606 Å) | | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
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6AXY
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8EDP
 | | Crystal structure of a three-tetrad, parallel, and K+ stabilized homopurine G-quadruplex from human chromosome 7 | | Descriptor: | COBALT HEXAMMINE(III), DNA (5'-D(*AP*GP*GP*GP*AP*AP*AP*AP*GP*GP*GP*GP*AP*GP*GP*GP*AP*AP*AP*AP*GP*GP*GP*G)-3'), N-METHYLMESOPORPHYRIN, ... | | Authors: | Ye, M, Yatsunyk, L.A. | | Deposit date: | 2022-09-05 | | Release date: | 2022-12-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Homopurine guanine-rich sequences in complex with N-methyl mesoporphyrin IX form parallel G-quadruplex dimers and display a unique symmetry tetrad.
Bioorg.Med.Chem., 77, 2022
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6AXG
 | | Structure of RasGRP4 in complex with HRas | | Descriptor: | GTPase HRas, RAS guanyl-releasing protein 4 | | Authors: | Kondo, Y, Iwig, J.S, Kuriyan, J. | | Deposit date: | 2017-09-06 | | Release date: | 2017-10-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.302 Å) | | Cite: | A histidine pH sensor regulates activation of the Ras-specific guanine nucleotide exchange factor RasGRP1.
Elife, 6, 2017
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7U00
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6Q9P
 | | Crystal structure of human Arginase-1 at pH 9.0 in complex with ABH | | Descriptor: | 2(S)-AMINO-6-BORONOHEXANOIC ACID, Arginase-1, MANGANESE (II) ION, ... | | Authors: | Grobben, Y, Uitdehaag, J.C.M, Zaman, G.J.R. | | Deposit date: | 2018-12-18 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structural insights into human Arginase-1 pH dependence and its inhibition by the small molecule inhibitor CB-1158.
J Struct Biol X, 4, 2020
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6W3V
 | | Crystal structure of ligand-binding domain of Campylobacter jejuni chemoreceptor Tlp3 in complex with L-phenylalanine | | Descriptor: | CHLORIDE ION, Methyl-accepting chemotaxis protein, PHENYLALANINE, ... | | Authors: | Khan, M.F, Machuca, M.A, Rahman, M.M, Roujeinikova, A. | | Deposit date: | 2020-03-09 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Biomolecules, 10, 2020
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6NI9
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7OPO
 | | RSK2 N-terminal kinase domain in complex with ORF45 | | Descriptor: | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Protein ORF45, Ribosomal protein S6 kinase alpha-3 | | Authors: | Sok, P, Remenyi, A, Alexa, A, Poti, A. | | Deposit date: | 2021-06-01 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | A non-catalytic herpesviral protein reconfigures ERK-RSK signaling by targeting kinase docking systems in the host.
Nat Commun, 13, 2022
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6W4L
 | | The crystal structure of a single chain H2B-H2A histone chimera from Xenopus laevis | | Descriptor: | Histone H2B 1.1,Histone H2A type 1, PYROPHOSPHATE | | Authors: | Warren, C, Bonanno, J.B, Almo, S.C, Shechter, D. | | Deposit date: | 2020-03-11 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structure of a single-chain H2A/H2B dimer.
Acta Crystallogr.,Sect.F, 76, 2020
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7TZM
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7TZY
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6AYQ
 | | Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with methylthio-DADMe-Immucillin-A | | Descriptor: | (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase, GLYCEROL | | Authors: | Cameron, S.A, Harijan, R.K, Ducati, R.G, Bonanno, J.B, Almo, S.C, Schramm, V.L. | | Deposit date: | 2017-09-08 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Transition-State Analogues of Campylobacter jejuni 5'-Methylthioadenosine Nucleosidase.
ACS Chem. Biol., 13, 2018
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6QA1
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, pyridin-2-amine | | 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 (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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