5VEI
 
 | | Crystal structure of the SH3 domain of human sorbin and SH3 domain-containing protein 2 | | Descriptor: | Sorbin and SH3 domain-containing protein 2, UNKNOWN ATOM OR ION | | Authors: | Liu, Y, Tempel, W, Huang, H, Gu, J, Liu, K, Sidhu, S.S, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-04-04 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Crystal structure of the SH3 domain of human sorbin and SH3 domain-containing protein 2
To be Published
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7ZAO
 | | Structure of BPP43_05035 of Brachyspira pilosicoli | | Descriptor: | MAGNESIUM ION, Sialidase (Neuraminidase) family protein-like protein | | Authors: | Rajan, A, Gallego, P, Pelaseyed, T. | | Deposit date: | 2022-03-22 | | Release date: | 2023-10-11 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | BPP43_05035 is a Brachyspira pilosicoli cell surface adhesin that weakens the integrity of the epithelial barrier during infection
Biorxiv, 2024
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7PX5
 | | ATAD2 in complex with 1-Methyl-2-quinolone | | Descriptor: | 1,2-ETHANEDIOL, 1-METHYLQUINOLIN-2(1H)-ONE, ATPase family AAA domain-containing protein 2, ... | | Authors: | Martin, M.P, Noble, M.E.N. | | Deposit date: | 2021-10-07 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Exiting the tunnel of uncertainty: crystal soak to validated hit.
Acta Crystallogr D Struct Biol, 78, 2022
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7MYJ
 | | Structure of full length human AMPK (a2b1g1) in complex with a small molecule activator MSG011 | | Descriptor: | (5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol, 5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Ovens, A.J, Gee, Y.S, Ling, N.X.Y, Waters, N.J, Yu, D, Scott, J.W, Parker, M.W, Hoffman, N.J, Kemp, B.E, Baell, J.B, Oakhill, J.S, Langendorf, C.G. | | Deposit date: | 2021-05-21 | | Release date: | 2022-06-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structure-function analysis of the AMPK activator SC4 and identification of a potent pan AMPK activator.
Biochem.J., 479, 2022
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5VGE
 | | Crystal structure of HLA-C*07:02 in complex with RYR peptide | | Descriptor: | ARG-TYR-ARG-PRO-GLY-THR-VAL-ALA-LEU, Beta-2-microglobulin, ZINC ION, ... | | Authors: | Mobbs, J.I, Vivian, J.P, Gras, S, Rossjohn, J. | | Deposit date: | 2017-04-11 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and regulatory diversity shape HLA-C protein expression levels.
Nat Commun, 8, 2017
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5E0J
 | | 1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (21-mer) inhibitor | | Descriptor: | (phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate, CHLORIDE ION, Norovirus 3C-like protease | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Weerawarna, P.M, Kim, Y, Kankanamalage, A.C.G, Damalanka, V.C, Lushington, G.H, Alliston, K.R, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2015-09-28 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119, 2016
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6NGN
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-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-[(2S)-pyrrolidin-2-yl]ethyl}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 (1.9 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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6NH2
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with (R)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2R)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.29 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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7NMD
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7PRB
 | | Crystal structure of Burkholderia pseudomallei heparanase in complex with covalent inhibitor GR109 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Glyco_hydro_44 domain-containing protein | | Authors: | Wu, L, Armstrong, Z, Davies, G.J. | | Deposit date: | 2021-09-21 | | Release date: | 2022-08-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7NME
 | | Human MHC Class I, A24 Allele presenting QLPRLFPLL, Complex with 4C6 TCR | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4C6 Human T-cell Receptor, ... | | Authors: | Rizkallah, P.J, Sewell, A.K, Cole, D.K, Wall, A. | | Deposit date: | 2021-02-23 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Human MHC Class I, A24 Allele presenting QLPRLFPLL, Complex with 4C6 TCR
To Be Published
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8VKF
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7PSI
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor ME727 | | Descriptor: | (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase, SULFATE ION | | Authors: | Armstrong, Z, Wu, L, Davies, G.J. | | Deposit date: | 2021-09-23 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7MY6
 | | Se-CrtE C-term His-tag with IPP added | | Descriptor: | 1,2-ETHANEDIOL, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Peat, T.S, Newman, J. | | Deposit date: | 2021-05-20 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Molecular characterization of cyanobacterial short-chain prenyltransferases and discovery of a novel GGPP phosphatase.
Febs J., 289, 2022
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8SYC
 | | Crystal structure of PDE3B in complex with GSK4394835A | | Descriptor: | MAGNESIUM ION, [3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron, cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B | | Authors: | Concha, N.O, Nolte, R. | | Deposit date: | 2023-05-25 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and SAR Study of Boronic Acid-Based Selective PDE3B Inhibitors from a Novel DNA-Encoded Library.
J.Med.Chem., 67, 2024
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8PBU
 | | Mutant K1482M of the dihydroorotase domain of human CAD protein bound to the inhibitor fluoorotate | | Descriptor: | 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, CAD protein, FORMIC ACID, ... | | Authors: | del Cano-Ochoa, F, Ramon-Maiques, S. | | Deposit date: | 2023-06-09 | | Release date: | 2023-11-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Beyond genetics: Deciphering the impact of missense variants in CAD deficiency.
J Inherit Metab Dis, 46, 2023
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6NC8
 | | Lipid II flippase MurJ, inward occluded conformation | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Lipid II flippase MurJ, PENTAETHYLENE GLYCOL, ... | | Authors: | Kuk, A.C.Y, Lee, S.-Y. | | Deposit date: | 2018-12-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Visualizing conformation transitions of the Lipid II flippase MurJ.
Nat Commun, 10, 2019
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7Q1D
 | | Acetyltrasferase(3) type IIIa in complex with 3-N-methyl-nemycin B | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Aminoglycoside N(3)-acetyltransferase III, CHLORIDE ION, ... | | Authors: | Pontillo, N, Guskov, A. | | Deposit date: | 2021-10-18 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | 3-N-alkylation in aminoglycoside antibiotic neomycin B overcomes bacterial resistance mediated by acetyltransferase (3) IIIa
To Be Published
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6NCF
 | | The structure of Stable-5-Lipoxygenase bound to AKBA | | Descriptor: | (3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid, Arachidonate 5-lipoxygenase, FE (II) ION | | Authors: | Newcomer, M.E, Gilbert, N.C, Neau, D.B. | | Deposit date: | 2018-12-11 | | Release date: | 2020-05-13 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (2.871 Å) | | Cite: | Structural and mechanistic insights into 5-lipoxygenase inhibition by natural products.
Nat.Chem.Biol., 16, 2020
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7PSK
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor GR109 | | Descriptor: | 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase | | Authors: | Armstrong, Z, Wu, L, Davies, G.J. | | Deposit date: | 2021-09-23 | | Release date: | 2022-08-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7NMG
 | | Human MHC Class I, A24 Allele presenting LWM, Complex with 4C6 TCR | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Diabetes epitope LWMRLLPLL, ... | | Authors: | Rizkallah, P.J, Sewell, A.K, Cole, D.K, Wall, A. | | Deposit date: | 2021-02-23 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Human MHC Class I, A24 Allele presenting LWM, Complex with 4C6 TCR
To Be Published
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7PYC
 | | Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 2-Aminopyridine | | Descriptor: | 2-AMINOPYRIDINE, Cholinephosphate cytidylyltransferase, Guanidinium | | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.-F. | | Deposit date: | 2021-10-09 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors
To Be Published
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8W1D
 | | CRYSTAL STRUCTURE OF DPS-LIKE PROTEIN PA4880 FROM PSEUDOMONAS AERUGINOSA (DIMERIC FORM) | | Descriptor: | DPS-LIKE PROTEIN, FE (II) ION | | Authors: | Lovell, S, Battaile, K.P, Rivera, M. | | Deposit date: | 2024-02-15 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Pseudomonas aeruginosa gene PA4880 encodes a Dps-like protein with a Dps fold, bacterioferritin-type ferroxidase centers, and endonuclease activity.
Front Mol Biosci, 11, 2024
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7NMF
 | | Human MHC Class I, A24 Allele presenting QLPRLFPLL, Complex with 4C6 TCR, monoclinic form | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLN-LEU-PRO-ARG-LEU-PHE-PRO-LEU-LEU, ... | | Authors: | Rizkallah, P.J, Sewell, A.K, Cole, D.K, Wall, A. | | Deposit date: | 2021-02-23 | | Release date: | 2022-09-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Human MHC Class I, A24 Allele presenting QLPRLFPLL, Complex with 4C6 TCR, monoclinic form
To Be Published
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5URT
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