3K9K
 
 | | Transposase domain of Metnase | | Descriptor: | Histone-lysine N-methyltransferase SETMAR | | Authors: | Goodwin, K.D, He, H, Imasaki, T, Lee, S.-H, Georgiadis, M.M. | | Deposit date: | 2009-10-15 | | Release date: | 2010-07-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal structure of the human Hsmar1-derived transposase domain in the DNA repair enzyme Metnase.
Biochemistry, 49, 2010
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8F68
 | | E. coli cytochrome bo3 ubiquinol oxidase monomer | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, COPPER (II) ION, Cytochrome bo(3) ubiquinol oxidase subunit 1, ... | | Authors: | Guo, Y, Karimullina, E, Borek, D, Savchenko, A. | | Deposit date: | 2022-11-16 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.15 Å) | | Cite: | Monomer and dimer structures of cytochrome bo 3 ubiquinol oxidase from Escherichia coli.
Protein Sci., 32, 2023
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6TQE
 | | The structure of ABC transporter Rv1819c without addition of substrate | | Descriptor: | ABC transporter ATP-binding protein/permease, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Rempel, S, Gati, C, Slotboom, D.J, Guskov, A. | | Deposit date: | 2019-12-16 | | Release date: | 2020-04-01 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | A mycobacterial ABC transporter mediates the uptake of hydrophilic compounds.
Nature, 580, 2020
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6TTF
 | | PKM2 in complex with Compound 5 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 5-hydroxynaphthalene-1-sulfonamide, Pyruvate kinase PKM | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-27 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6NEA
 | | Human Acetylcholinesterase in complex with reactivator, HLo7 | | Descriptor: | 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Bester, S.M, McGuire, J, Height, J.J, Pegan, S.D. | | Deposit date: | 2018-12-17 | | Release date: | 2019-06-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.419 Å) | | Cite: | Synthesis and Molecular Properties of Nerve Agent Reactivator HLo-7 Dimethanesulfonate.
Acs Med.Chem.Lett., 10, 2019
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5WOH
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3KAI
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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3ODU
 | | The 2.5 A structure of the CXCR4 chemokine receptor in complex with small molecule antagonist IT1t | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, ... | | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-08-11 | | Release date: | 2010-10-27 | | Last modified: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Science, 330, 2010
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3ZLO
 | | Crystal structure of BCL-XL in complex with inhibitor (Compound 6) | | Descriptor: | 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid, BCL-2-LIKE PROTEIN 1 | | Authors: | Czabotar, P.E, Lessene, G.L, Smith, B.J, Colman, P.M. | | Deposit date: | 2013-02-04 | | Release date: | 2013-04-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Structure-Guided Design of a Selective Bcl-Xl Inhibitor
Nat.Chem.Biol., 9, 2013
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6TRD
 | | Cryo- EM structure of the Thermosynechococcus elongatus photosystem I in the presence of cytochrome c6 | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | | Authors: | Koelsch, A, Radon, C, Baumert, A, Buerger, J, Mielke, T, Lisdat, F, Zouni, A, Wendler, P. | | Deposit date: | 2019-12-18 | | Release date: | 2020-09-16 | | Method: | ELECTRON MICROSCOPY (3.16 Å) | | Cite: | Current limits of structural biology: The transient interaction between cytochrome c6 and photosystem I
Curr.Opin.Struct.Biol., 2, 2020
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6NG4
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2R)-pyrrolidin-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 (1.776 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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5WY8
 | | Crystal structure of PTP delta Ig1-Ig3 in complex with IL1RAPL1 Ig1-Ig3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-1 receptor accessory protein-like 1, ... | | Authors: | Kim, H.M, Won, S.Y, Kim, D. | | Deposit date: | 2017-01-11 | | Release date: | 2017-11-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | LAR-RPTP Clustering Is Modulated by Competitive Binding between Synaptic Adhesion Partners and Heparan Sulfate
Front Mol Neurosci, 10, 2017
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8EPL
 | | Human R-type voltage-gated calcium channel Cav2.3 at 3.1 Angstrom resolution | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gao, S, Yao, X, Yan, N. | | Deposit date: | 2022-10-06 | | Release date: | 2022-12-14 | | Last modified: | 2023-07-12 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structures of the R-type human Ca v 2.3 channel reveal conformational crosstalk of the intracellular segments.
Nat Commun, 13, 2022
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3JWT
 | | Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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3WAJ
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3JX1
 | | Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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6TIR
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8EPM
 | | Human R-type voltage-gated calcium channel Cav2.3 CH2II-deleted mutant at 3.1 Angstrom resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gao, S, Yao, X, Yan, N. | | Deposit date: | 2022-10-06 | | Release date: | 2022-12-14 | | Last modified: | 2023-07-12 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structures of the R-type human Ca v 2.3 channel reveal conformational crosstalk of the intracellular segments.
Nat Commun, 13, 2022
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6NKN
 | | Time-resolved SFX structure of the PR intermediate of cytochrome c oxidase at room temperature | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Rousseau, D.L, Yeh, S.-R, Ishigami, I. | | Deposit date: | 2019-01-07 | | Release date: | 2019-03-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Snapshot of an oxygen intermediate in the catalytic reaction of cytochromecoxidase.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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3OGD
 | | AlkA Undamaged DNA Complex: Interrogation of a G*:C base pair | | Descriptor: | 5'-D(*CP*AP*(BRU)P*GP*AP*CP*(BRU)P*GP*C)-3', 5'-D(*GP*CP*AP*GP*TP*CP*AP*TP*G)-3', DNA-3-methyladenine glycosylase 2 | | Authors: | Bowman, B.R, Lee, S, Wang, S, Verdine, G.L. | | Deposit date: | 2010-08-16 | | Release date: | 2010-09-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of Escherichia coli AlkA in Complex with Undamaged DNA.
J.Biol.Chem., 285, 2010
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3R99
 | | Joint Neutron and X-ray structure of Cytochrome c peroxidase | | Descriptor: | Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Blakeley, M.P, Fisher, S.J, Gumiero, A, Moody, P.C.E, Raven, E.L. | | Deposit date: | 2011-03-25 | | Release date: | 2012-04-04 | | Last modified: | 2024-03-20 | | Method: | NEUTRON DIFFRACTION (2.4 Å), X-RAY DIFFRACTION | | Cite: | Hydrogen bonds in heme peroxidases: a combined X-ray and neutron study of cytochrome c peroxidase
To be Published
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3OE6
 | | Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in I222 spacegroup | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, ... | | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-08-12 | | Release date: | 2010-10-27 | | Last modified: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Science, 330, 2010
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3WD4
 | | Serratia marcescens Chitinase B complexed with azide inhibitor and quinoline compound | | Descriptor: | (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine, Chitinase B, GLYCEROL, ... | | Authors: | Hirose, T, Maita, N, Gouda, H, Koseki, J, Yamamoto, T, Sugawara, A, Nakano, H, Hirono, S, Shiomi, K, Watanabe, T, Taniguchi, H, Sharpless, K.B, Omura, S, Sunazuka, T. | | Deposit date: | 2013-06-06 | | Release date: | 2013-09-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor
Proc.Natl.Acad.Sci.USA, 110, 2013
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3K0A
 | | Crystal structure of the phosphorylation-site mutant S431A of the KaiC circadian clock protein | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Circadian clock protein kinase KaiC, MAGNESIUM ION | | Authors: | Pattanayek, R, Egli, M, Pattanayek, S. | | Deposit date: | 2009-09-24 | | Release date: | 2010-03-31 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structures of KaiC Circadian Clock Mutant Proteins: A New Phosphorylation Site at T426 and Mechanisms of Kinase, ATPase and Phosphatase.
Plos One, 4, 2009
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8G3A
 | | BceAB-S nucleotide free TM state 1 | | Descriptor: | Bacitracin export ATP-binding protein BceA, Bacitracin export permease protein BceB, OLEIC ACID, ... | | Authors: | George, N.L, Orlando, B.J. | | Deposit date: | 2023-02-07 | | Release date: | 2023-06-21 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Architecture of a complete Bce-type antimicrobial peptide resistance module.
Nat Commun, 14, 2023
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