6B1Y
 
 | | Crystal structure KPC-2 beta-lactamase complexed with WCK 5153 by co-crystallization | | Descriptor: | (2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide, CHLORIDE ION, Carbapenem-hydrolyzing beta-lactamase KPC, ... | | Authors: | van den Akker, F, Nguyen, N.Q. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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6B24
 | | Crystal structure of fluoride channel Fluc Ec2 F80Y Mutant | | Descriptor: | DECYL-BETA-D-MALTOPYRANOSIDE, FLUORIDE ION, Fluoride ion transporter CrcB, ... | | Authors: | Last, N.B, Sun, S, Pham, M.C, Miller, C. | | Deposit date: | 2017-09-19 | | Release date: | 2017-10-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Molecular determinants of permeation in a fluoride-specific ion channel.
Elife, 6, 2017
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7Z8A
 | | Sam68 | | Descriptor: | 1,2-ETHANEDIOL, KHDR1 protein, LITHIUM ION, ... | | Authors: | Nadal, M, Fuentes-Prior, P. | | Deposit date: | 2022-03-16 | | Release date: | 2023-02-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Structure and function analysis of Sam68 and hnRNP A1 synergy in the exclusion of exon 7 from SMN2 transcripts.
Protein Sci., 32, 2023
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6HL2
 | | wild-type NuoEF from Aquifex aeolicus - oxidized form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Gerhardt, S, Friedrich, T, Einsle, O, Gnandt, E, Schulte, M, Fiegen, D. | | Deposit date: | 2018-09-10 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I.
Nat Commun, 10, 2019
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6B2H
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8RVB
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 8 | | Descriptor: | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Kalnins, G. | | Deposit date: | 2024-01-31 | | Release date: | 2024-02-14 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
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7PVX
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7Z2M
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6HK9
 | | Crystal structure of TEX12 F102A F109E V116A | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Dunce, J.M, Salmon, L.J, Davies, O.R. | | Deposit date: | 2018-09-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.454 Å) | | Cite: | Synaptonemal complex central element extension through hierarchical assembly of SYCE2-TEX12 into alpha-fibres
To Be Published
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7PW2
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7PJM
 | | Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and Ca2+/2-Oxoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Reinbold, R, Rabe, P, Abboud, M.I, Schofield, C.J. | | Deposit date: | 2021-08-24 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Resistance to the isocitrate dehydrogenase 1 mutant inhibitor ivosidenib can be overcome by alternative dimer-interface binding inhibitors.
Nat Commun, 13, 2022
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8QYT
 | | Human Pyridoxine-5'-phosphate oxidase in complex with PLP | | Descriptor: | BETA-MERCAPTOETHANOL, FLAVIN MONONUCLEOTIDE, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Antonelli, L, Ilari, A, Fiorillo, A. | | Deposit date: | 2023-10-26 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Identification of the pyridoxal 5'-phosphate allosteric site in human pyridox(am)ine 5'-phosphate oxidase.
Protein Sci., 33, 2024
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7KLX
 | | Protein Tyrosine Phosphatase 1B with inhibitor | | Descriptor: | 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid, MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Battaile, K.P, Chirgadze, Y, Ruzanov, M, Romanov, V, Lam, K, Gordon, R, Lin, A, Lam, R, Pai, E, Chirgadze, N. | | Deposit date: | 2020-11-01 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.839 Å) | | Cite: | Signal transfer in human protein tyrosine phosphatase PTP1B from allosteric inhibitor P00058.
J.Biomol.Struct.Dyn., 2021
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6Z3M
 | | Repulsive Guidance Molecule B (RGMB) in complex with Growth Differentiation Factor 5 (GDF5) and Neogenin 1 (NEO1). | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Growth/differentiation factor 5, Neogenin, ... | | Authors: | Malinauskas, T, Peer, T.V, Bishop, B, Muller, T.D, Siebold, C. | | Deposit date: | 2020-05-21 | | Release date: | 2020-07-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (5.501 Å) | | Cite: | Repulsive guidance molecules lock growth differentiation factor 5 in an inhibitory complex.
Proc.Natl.Acad.Sci.USA, 117, 2020
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7ZAB
 | | Sam68 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Nadal, M, Puestes-Prior, P. | | Deposit date: | 2022-03-22 | | Release date: | 2023-02-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure and function analysis of Sam68 and hnRNP A1 synergy in the exclusion of exon 7 from SMN2 transcripts.
Protein Sci., 32, 2023
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6HKF
 | | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 4 | | Descriptor: | (1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol, 14-3-3 protein sigma, Estrogen receptor, ... | | Authors: | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | | Deposit date: | 2018-09-06 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers.
J. Am. Chem. Soc., 141, 2019
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8RNY
 | | Hen Egg White Lysozyme soaked with with [H2Ind][trans-RuCl4(DMSO)(HInd)] | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Oszajca, M, Flejszar, M, Szura, A, Drozdz, P, Brindell, M, Kurpiewska, K. | | Deposit date: | 2024-01-11 | | Release date: | 2024-02-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Exploring the coordination chemistry of ruthenium complexes with lysozymes: structural and in-solution studies.
Front Chem, 12, 2024
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7KHM
 | | Crystal structure of hDHHS20 bound to palmitoyl CoA | | Descriptor: | Isoform 4 of Palmitoyltransferase ZDHHC20, PHOSPHATE ION, Palmitoyl-CoA, ... | | Authors: | Lee, C.-J, Banerjee, A. | | Deposit date: | 2020-10-21 | | Release date: | 2022-02-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Bivalent recognition of fatty acyl-CoA by a human integral membrane palmitoyltransferase.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6HKI
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7ZAF
 | | Sam68 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Nadal, M, Puestes-Prior, P. | | Deposit date: | 2022-03-22 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Structure and function analysis of Sam68 and hnRNP A1 synergy in the exclusion of exon 7 from SMN2 transcripts.
Protein Sci., 32, 2023
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7ZAC
 | | Sam68 | | Descriptor: | 1,2-ETHANEDIOL, KHDR1 protein, NITRATE ION | | Authors: | Nadal, M, Fuentes-Prior, P. | | Deposit date: | 2022-03-22 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure and function analysis of Sam68 and hnRNP A1 synergy in the exclusion of exon 7 from SMN2 transcripts.
Protein Sci., 32, 2023
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7KP6
 | | Structure of Ack1 kinase in complex with a selective inhibitor | | Descriptor: | 5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine, Activated CDC42 kinase 1, CHLORIDE ION | | Authors: | Thakur, M.K, Miller, W.T, Mahajan, N, Seeliger, M.A. | | Deposit date: | 2020-11-10 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Inhibiting ACK1-mediated phosphorylation of C-terminal Src kinase counteracts prostate cancer immune checkpoint blockade resistance.
Nat Commun, 13, 2022
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8RV8
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 5 | | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-chloranyl-benzoic acid, ... | | Authors: | Kalnins, G. | | Deposit date: | 2024-01-31 | | Release date: | 2024-02-14 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
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7ZAM
 | | Sam68 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, IODIDE ION, ... | | Authors: | Nadal, M, Fuentes-Prior, P. | | Deposit date: | 2022-03-22 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structure and function analysis of Sam68 and hnRNP A1 synergy in the exclusion of exon 7 from SMN2 transcripts.
Protein Sci., 32, 2023
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7KVZ
 | | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-2 | | Descriptor: | (2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | | Authors: | Skene, R.J. | | Deposit date: | 2020-11-29 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
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