7ZM2
 
 | | Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclophostin-like inhibitor CyC8b | | Descriptor: | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, SULFATE ION, methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid | | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | | Deposit date: | 2022-04-19 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis.
Febs J., 290, 2023
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7PSY
 | | X-ray crystal structure of perdeuterated LecB lectin in complex with perdeuterated fucose | | Descriptor: | CALCIUM ION, Fucose-binding lectin, SULFATE ION, ... | | Authors: | Gajdos, L, Blakeley, M.P, Haertlein, M, Forsyth, T.V, Devos, J.M, Imberty, A. | | Deposit date: | 2021-09-24 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Neutron crystallography reveals mechanisms used by Pseudomonas aeruginosa for host-cell binding.
Nat Commun, 13, 2022
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6AUL
 | | Artificial Metalloproteins Containing a Co4O4 Active Site - 2xm-S112Y-b | | Descriptor: | BIOTIN, Streptavidin | | Authors: | Olshansky, L, Vallapurakal, J, Huerta-Lavorie, R, Nguyen, A.I, Tilley, T.D, Borovik, A.S. | | Deposit date: | 2017-09-01 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Artificial Metalloproteins Containing Co
J. Am. Chem. Soc., 140, 2018
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5U0G
 | | Identification of a New Zinc Binding Chemotype by Fragment Screening | | Descriptor: | (5R)-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione, 1,2-ETHANEDIOL, Carbonic anhydrase 2, ... | | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | | Deposit date: | 2016-11-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening.
J. Med. Chem., 60, 2017
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5F4E
 | | Crystal structure of the human sperm Izumo1 and egg Juno complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | Authors: | Aydin, H, Sultana, A, Lee, J.E. | | Deposit date: | 2015-12-03 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular architecture of the human sperm IZUMO1 and egg JUNO fertilization complex.
Nature, 534, 2016
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5U0K
 | | C-terminal ankyrin repeats from human liver-type glutaminase (GAB/LGA) | | Descriptor: | Glutaminase liver isoform, mitochondrial | | Authors: | Ferreira, I.M, Pasquali, C.C, Gonzalez, A, Dias, S.M.G, Ambrosio, A.L.B. | | Deposit date: | 2016-11-24 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.548 Å) | | Cite: | The origin and evolution of human glutaminases and their atypical C-terminal ankyrin repeats.
J. Biol. Chem., 292, 2017
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6XFQ
 | | Structure of a novel antithrombotic agent Agkisacucetin in complex with the platelet glycoprotein Ib receptor | | Descriptor: | Platelet glycoprotein Ib alpha chain, Snaclec agglucetin subunit alpha-1, Snaclec agglucetin subunit beta-2 | | Authors: | Wang, J, Gao, Y.X, Ke, J.Y, Zhu, Z.L, Niu, L.W. | | Deposit date: | 2020-06-16 | | Release date: | 2021-06-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structure of a novel antithrombotic agent Agkisacucetin in complex with the platelet glycoprotein Ib receptor
To be published
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6AUU
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-5-(trifluoromethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-09-01 | | Release date: | 2018-07-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
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7ZMS
 | | Crystal structure of human RECQL5 helicase APO form in complex with engineered nanobody (Gluebody) G4-043 | | Descriptor: | ATP-dependent DNA helicase Q5, Gluebody G4-043, ZINC ION | | Authors: | Ye, M, Makola, M, Newman, J.A, Fairhead, M, MacLean, E, Krojer, T, Aitkenhead, H, Bountra, C, Gileadi, O, von Delft, F. | | Deposit date: | 2022-04-19 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Gluebodies improve crystal reliability and diversity through transferable nanobody mutations that introduce constitutive crystal contacts
To Be Published
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5F4V
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6E81
 | | Crystal structure of the Corn aptamer in complex with ThT | | Descriptor: | 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium, POTASSIUM ION, RNA (36-MER) | | Authors: | Sjekloca, L, Ferre-D'Amare, A.R. | | Deposit date: | 2018-07-27 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.721 Å) | | Cite: | Binding between G Quadruplexes at the Homodimer Interface of the Corn RNA Aptamer Strongly Activates Thioflavin T Fluorescence.
Cell Chem Biol, 26, 2019
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5U0Y
 | | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid | | Descriptor: | 1,2-ETHANEDIOL, Dihydropteroate synthase, [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2016-11-27 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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7JSR
 | | Crystal structure of the large glutamate dehydrogenase composed of 180 kDa subunits from Mycobacterium smegmatis | | Descriptor: | NAD-specific glutamate dehydrogenase | | Authors: | Lazaro, M, Melero, R, Huet, C, Lopez-Alonso, J.P, Delgado, S, Dodu, A, Bruch, E.M, Abriata, L.A, Alzari, P.M, Valle, M, Lisa, M.N. | | Deposit date: | 2020-08-15 | | Release date: | 2021-06-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (6.27 Å) | | Cite: | 3D architecture and structural flexibility revealed in the subfamily of large glutamate dehydrogenases by a mycobacterial enzyme.
Commun Biol, 4, 2021
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7PJD
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8QLR
 | | Human MST3 (STK24) kinase in complex with inhibitor MR24 | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-09-20 | | Release date: | 2023-11-08 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
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7JOF
 | | Calcium-bound C2A Domain from Human Dysferlin | | Descriptor: | CALCIUM ION, Isoform 6 of Dysferlin | | Authors: | Tadayon, R, Wang, Y, Santamaria, L, Mercier, P, Forristal, C, Shaw, G.S. | | Deposit date: | 2020-08-06 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Calcium binds and rigidifies the dysferlin C2A domain in a tightly coupled manner.
Biochem.J., 478, 2021
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7JOM
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5U18
 | | Crystal structure of a methyltransferase involved in the biosynthesis of gentamicin in complex with the Geneticin | | Descriptor: | GENETICIN, N-3'' methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Bury, P, Huang, F, Leadlay, P, Dias, M.V.B. | | Deposit date: | 2016-11-28 | | Release date: | 2017-11-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | Structural Basis of the Selectivity of GenN, an Aminoglycoside N-Methyltransferase Involved in Gentamicin Biosynthesis.
ACS Chem. Biol., 12, 2017
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8QNZ
 | | Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Imipenem | | Descriptor: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, 1-BUTANOL, BROMIDE ION, ... | | Authors: | Zhou, Q, He, Y, Jin, Y. | | Deposit date: | 2023-09-27 | | Release date: | 2023-11-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity.
Acs Cent.Sci., 9, 2023
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6B7D
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine | | Descriptor: | 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine, DIMETHYL SULFOXIDE, POTASSIUM ION, ... | | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | | Deposit date: | 2017-10-03 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
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7ZM3
 | | Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclipostin-like inhibitor CyC17 | | Descriptor: | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, SULFATE ION, hexadecyl dihydrogen phosphate | | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | | Deposit date: | 2022-04-19 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis.
Febs J., 290, 2023
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6E90
 | | Ternary complex of human glycerol 3-phosphate dehydrogenase | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,3-DIHYDROXYACETONEPHOSPHATE, CALCIUM ION, ... | | Authors: | Mydy, L.S, Gulick, A.M. | | Deposit date: | 2018-07-31 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Human Glycerol 3-Phosphate Dehydrogenase: X-ray Crystal Structures That Guide the Interpretation of Mutagenesis Studies.
Biochemistry, 58, 2019
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6XFT
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6AW3
 | | Crystal structure of the HopQ-CEACAM3 L44Q complex | | Descriptor: | Carcinoembryonic antigen-related cell adhesion molecule 3, HopQ | | Authors: | Bonsor, D.A, Sundberg, E.J. | | Deposit date: | 2017-09-05 | | Release date: | 2018-05-16 | | Last modified: | 2018-07-11 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | TheHelicobacter pyloriadhesin protein HopQ exploits the dimer interface of human CEACAMs to facilitate translocation of the oncoprotein CagA.
EMBO J., 37, 2018
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7ZM4
 | | Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclipostin-like inhibitor CyC31 | | Descriptor: | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, SULFATE ION, undecyl dihydrogen phosphate | | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | | Deposit date: | 2022-04-19 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis.
Febs J., 290, 2023
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