6Z4U
 
 | |
6Z55
 | | Crystal structure of CLK3 in complex with macrocycle ODS2004070 | | Descriptor: | 1,2-ETHANEDIOL, 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid, Dual specificity protein kinase CLK3, ... | | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of CLK3 in complex with macrocycle ODS2004070
To Be Published
|
|
8F6C
 | | E. coli cytochrome bo3 ubiquinol oxidase dimer | | 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 (3.46 Å) | | Cite: | Monomer and dimer structures of cytochrome bo 3 ubiquinol oxidase from Escherichia coli.
Protein Sci., 32, 2023
|
|
6Z8A
 | | Outer membrane FoxA in complex with nocardamine | | Descriptor: | (8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8-ene-2,5,13,16,24,27-hexone, DIMETHYL SULFOXIDE, FE (III) ION, ... | | Authors: | Josts, I, Tidow, H. | | Deposit date: | 2020-06-02 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Nocardamine-Dependent Iron Uptake in Pseudomonas aeruginosa : Exclusive Involvement of the FoxA Outer Membrane Transporter.
Acs Chem.Biol., 15, 2020
|
|
6C9S
 | | Mycobacterium tuberculosis adenosine kinase bound to (2R,3R,4S,5R)-2-(6-([1,1'-biphenyl]-4-ylethynyl)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | | Descriptor: | 6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine, Adenosine kinase, SODIUM ION, ... | | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2018-01-28 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase.
J.Med.Chem., 62, 2019
|
|
6ZGM
 | | Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with the thiazolecarboxylate inhibitor ANT2681 | | Descriptor: | 5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | | Authors: | Docquier, J.D, Pozzi, C, Marcoccia, F, De Luca, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2020-06-19 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | ANT2681: SAR Studies Leading to the Identification of a Metallo-beta-lactamase Inhibitor with Potential for Clinical Use in Combination with Meropenem for the Treatment of Infections Caused by NDM-ProducingEnterobacteriaceae.
Acs Infect Dis., 6, 2020
|
|
6ZGW
 | | Structure of human galactokinase 1 bound with (4-chlorophenyl)methyl pyridine-3-carboxylate | | Descriptor: | (4-chlorophenyl)methyl pyridine-3-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
|
|
6ZHD
 | | H11-H4 bound to Spike | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody H11-H4, ... | | Authors: | Clare, D.K, Naismith, J.H, Weckener, M, Vogirala, V.K. | | Deposit date: | 2020-06-22 | | Release date: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | H11-H4 bound to Spike
To Be Published
|
|
1I52
 | | CRYSTAL STRUCTURE OF 4-DIPHOSPHOCYTIDYL-2-C-METHYLERYTHRITOL (CDP-ME) SYNTHASE (YGBP) INVOLVED IN MEVALONATE INDEPENDENT ISOPRENOID BIOSYNTHESIS | | Descriptor: | 4-DIPHOSPHOCYTIDYL-2-C-METHYLERYTHRITOL SYNTHASE, CALCIUM ION, CYTIDINE-5'-TRIPHOSPHATE, ... | | Authors: | Richard, S.B, Bowman, M.E, Kwiatkowski, W, Kang, I, Chow, C, Lillo, M, Cane, D.E, Noel, J.P. | | Deposit date: | 2001-02-23 | | Release date: | 2001-07-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure of 4-diphosphocytidyl-2-C- methylerythritol synthetase involved in mevalonate- independent isoprenoid biosynthesis.
Nat.Struct.Biol., 8, 2001
|
|
8EV1
 | | Dual Modulators | | Descriptor: | (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, Estrogen Receptor, ... | | Authors: | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | | Deposit date: | 2022-10-19 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors.
Eur.J.Med.Chem., 246, 2022
|
|
8GSY
 | |
6Z69
 | | A novel metagenomic alpha/beta-fold esterase | | Descriptor: | 7-hydroxy-4-methyl-2H-chromen-2-one, Acetyl esterase/lipase, MAGNESIUM ION, ... | | Authors: | Bollinger, A, Thies, S, Hoeppner, A, Kobus, S, Jaeger, K.-E, Smits, S.H.J. | | Deposit date: | 2020-05-28 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Crystal structures of a novel family IV esterase in free and substrate-bound form.
Febs J., 288, 2021
|
|
1IA0
 | | KIF1A HEAD-MICROTUBULE COMPLEX STRUCTURE IN ATP-FORM | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, KINESIN-LIKE PROTEIN KIF1A, ... | | Authors: | Kikkawa, M, Sablin, E.P, Okada, Y, Yajima, H, Fletterick, R.J, Hirokawa, N. | | Deposit date: | 2001-03-22 | | Release date: | 2002-03-22 | | Last modified: | 2021-10-27 | | Method: | ELECTRON MICROSCOPY (15 Å) | | Cite: | Switch-based Mechanism of Kinesin Motors
Nature, 411, 2001
|
|
8GSX
 | |
8G2F
 | | Crystal Structure of PRMT3 with Compound II710 | | Descriptor: | 5'-S-[3-(N'-benzylcarbamimidamido)propyl]-5'-thioadenosine, Protein arginine N-methyltransferase 3 | | Authors: | Song, X, Dong, A, Deng, Y, Huang, R, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-02-03 | | Release date: | 2023-05-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | A unique binding pocket induced by a noncanonical SAH mimic to develop potent and selective PRMT inhibitors.
Acta Pharm Sin B, 13, 2023
|
|
6XNN
 | | Crystal Structure of Mouse STING CTD complex with SR-717. | | Descriptor: | 4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid, Stimulator of interferon genes protein | | Authors: | Chin, E.N, Yu, C, Wolan, D.W, Petrassi, H.M, Lairson, L.L. | | Deposit date: | 2020-07-03 | | Release date: | 2020-08-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Antitumor activity of a systemic STING-activating non-nucleotide cGAMP mimetic.
Science, 369, 2020
|
|
5FRO
 | | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ446 (compound 4f) | | Descriptor: | 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide, 5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP *TP*CP*GP*CP*A)-3', 5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP *AP*CP*A)-3', ... | | Authors: | Maskell, D.P, Pye, V.E, Cherepanov, P. | | Deposit date: | 2015-12-18 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | HIV-1 Integrase Strand Transfer Inhibitors with Reduced Susceptibility to Drug Resistant Mutant Integrases.
Acs Chem.Biol., 11, 2016
|
|
1JB7
 | |
6XUY
 | | Human Sirt6 13-308 in complex with ADP-ribose | | Descriptor: | NAD-dependent protein deacetylase sirtuin-6, SULFATE ION, TRIETHYLENE GLYCOL, ... | | Authors: | You, W, Steegborn, C. | | Deposit date: | 2020-01-21 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Binding site for activator MDL-801 on SIRT6.
Nat.Chem.Biol., 17, 2021
|
|
8G7F
 | | Crystal Structure of FosB from Bacillus cereus with Zinc and 1-hydroxypropylphosphonic acid | | Descriptor: | FORMIC ACID, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Travis, S, Pang, A.H, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K. | | Deposit date: | 2023-02-16 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus.
Rsc Med Chem, 14, 2023
|
|
6XI9
 | | X-ray crystal structure of MqnE from Pedobacter heparinus in complex with aminofutalosine and methionine | | Descriptor: | 9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine, Aminodeoxyfutalosine synthase, CHLORIDE ION, ... | | Authors: | Grove, T.L, Bonanno, J.B, Almo, S.C. | | Deposit date: | 2020-06-19 | | Release date: | 2020-07-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Narrow-Spectrum Antibiotic Targeting of the Radical SAM Enzyme MqnE in Menaquinone Biosynthesis.
Biochemistry, 59, 2020
|
|
6XW6
 | | Crystal structure of murine norovirus P domain in complex with Nanobody NB-5853 | | Descriptor: | 1,2-ETHANEDIOL, Capsid protein, MAGNESIUM ION, ... | | Authors: | Kilic, T, Sabin, C, Hansman, G. | | Deposit date: | 2020-01-23 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Nanobody-Mediated Neutralization Reveals an Achilles Heel for Norovirus.
J.Virol., 94, 2020
|
|
8GW8
 | | the human PTH1 receptor bound to an intracellular biased agonist | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Isoform Gnas-2 of Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | | Authors: | Kobayashi, K, Kusakizako, T, Okamoto, H.H, Nureki, O. | | Deposit date: | 2022-09-16 | | Release date: | 2023-06-14 | | Last modified: | 2023-09-27 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Class B1 GPCR activation by an intracellular agonist.
Nature, 618, 2023
|
|
8G7I
 | | Crystal Structure of FosB from Bacillus cereus with Zinc and Sulfate | | Descriptor: | FORMIC ACID, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Travis, S, Pang, A.H, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K. | | Deposit date: | 2023-02-16 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus.
Rsc Med Chem, 14, 2023
|
|
8G6Z
 | | JAK2 crystal structure in complex with Compound 13 | | Descriptor: | (3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile, 1,2-ETHANEDIOL, Tyrosine-protein kinase JAK2 | | Authors: | Miller, S.T, Ellis, D.A. | | Deposit date: | 2023-02-16 | | Release date: | 2023-06-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
J.Med.Chem., 66, 2023
|
|
