7AIK
 
 | | Ribonucleotide Reductase R2 protein from Aquifex aeolicus | | Descriptor: | FE (II) ION, Ribonucleoside-diphosphate reductase subunit beta,Ribonucleoside-diphosphate reductase subunit beta | | Authors: | Rehling, D, Scaletti, E.R, Stenmark, P. | | Deposit date: | 2020-09-27 | | Release date: | 2021-11-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and Biochemical Investigation of Class I Ribonucleotide Reductase from the Hyperthermophile Aquifex aeolicus.
Biochemistry, 61, 2022
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6Y8E
 | | 14-3-3 Sigma in complex with phosphorylated MLF1 peptide | | Descriptor: | 14-3-3 protein sigma, ARG-SER-PHE-SEP-GLU-PRO-PHE-GLY, CALCIUM ION, ... | | Authors: | Ballone, A, Lau, R.A, Zweipfenning, F.P.A, Ottmann, C. | | Deposit date: | 2020-03-04 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | A new soaking procedure for X-ray crystallographic structural determination of protein-peptide complexes.
Acta Crystallogr.,Sect.F, 76, 2020
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6G9J
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7RVX
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI24 | | Descriptor: | 3C-like proteinase, benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7YYE
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6JEZ
 | | Covalent labeling of rVDR-LBD by turn-on fluorescent probe mediated by conjugate addition and cyclization | | Descriptor: | (1R,3R)-5-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-2- methylenecyclohexane-1,3-diol, 7-(diethylamino)chromen-2-one, Mediator of RNA polymerase II transcription subunit 1, ... | | Authors: | Kojima, H, Yamamoto, K, Itoh, T. | | Deposit date: | 2019-02-07 | | Release date: | 2020-02-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Cyclization Reaction-Based Turn-on Probe for Covalent Labeling of Target Proteins.
Cell Chem Biol, 27, 2020
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7YXF
 | | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | | Descriptor: | 1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | | Deposit date: | 2022-02-16 | | Release date: | 2023-03-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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6FPI
 | | Structure of fully reduced Hydrogenase (Hyd-1) variant E28Q | | Descriptor: | CHLORIDE ION, DODECYL-BETA-D-MALTOSIDE, FE3-S4 CLUSTER, ... | | Authors: | Carr, S.B, Armstrong, F.A, Evans, R.M. | | Deposit date: | 2018-02-09 | | Release date: | 2018-12-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mechanistic Exploitation of a Self-Repairing, Blocked Proton Transfer Pathway in an O2-Tolerant [NiFe]-Hydrogenase.
J. Am. Chem. Soc., 140, 2018
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7SIE
 | | Structure of AAP A-domain (residues 351-605) from Staphylococcus epidermidis | | Descriptor: | Accumulation associated protein, CALCIUM ION, CHLORIDE ION | | Authors: | Atkin, K.E, Brentnall, A.S, Dodson, E.J, Whelan, F, Clark, L, Turkenburg, J.P, Potts, J.R. | | Deposit date: | 2021-10-13 | | Release date: | 2022-10-19 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Staphylococcal Periscope proteins Aap, SasG, and Pls project noncanonical legume-like lectin adhesin domains from the bacterial surface.
J.Biol.Chem., 299, 2023
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6Y8Q
 | | AbiEi antitoxin from Streptococcus agalactiae | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Abortive phage infection protein | | Authors: | Blower, T.R, Beck, I.N. | | Deposit date: | 2020-03-05 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Antitoxin autoregulation of M. tuberculosis toxin-antitoxin expression through negative cooperativity arising from multiple inverted repeat sequences.
Biochem.J., 477, 2020
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6JO0
 | | Crystal structure of the DTS-motif rhodopsin from Phaeocystis globosa virus 12T | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, DECANE, DODECANE, ... | | Authors: | Hosaka, T, Kimura-Someya, T, Shirouzu, M. | | Deposit date: | 2019-03-19 | | Release date: | 2019-10-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.651 Å) | | Cite: | A distinct lineage of giant viruses brings a rhodopsin photosystem to unicellular marine predators.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6D0A
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7Z0J
 | | human PEX13 SH3 domain in complex with internal FxxxF motif | | Descriptor: | 1,2-ETHANEDIOL, Peroxisomal membrane protein PEX13 | | Authors: | Gaussmann, S, Zak, K, Kreisz, N, Sattler, M. | | Deposit date: | 2022-02-23 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Intramolecular autoinhibition of human PEX13 modulates peroxisomal import
Biorxiv, 2022
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7APW
 | | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | | Descriptor: | (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Voll, A.M, Kolos, J.M, Pomplun, S, Riess, B, Purder, P, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F. | | Deposit date: | 2020-10-20 | | Release date: | 2021-11-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.89 Å) | | Cite: | Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
Chem Sci, 12, 2021
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8SVM
 | | Plasmodium falciparum M17 aminopeptidase bound to MMV1557817 | | Descriptor: | CARBONATE ION, Leucine aminopeptidase, N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide, ... | | Authors: | McGowan, S, Drinkwater, N. | | Deposit date: | 2023-05-17 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Characterisation of a novel antimalarial agent targeting haemaglobin digestion that shows cross-species reactivity and excellent in vivo properties.
Mbio, 2024
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6YI0
 | | Human histidine triad nucleotide-binding protein 2 (hHINT2) refined to 1.65 A in P41212 space group | | Descriptor: | Histidine triad nucleotide-binding protein 2, mitochondrial, SODIUM ION | | Authors: | Dolot, R.D, Wlodarczyk, A, Bujacz, G.D, Nawrot, B.C. | | Deposit date: | 2020-03-31 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Biochemical, crystallographic and biophysical characterization of histidine triad nucleotide-binding protein 2 with different ligands including a non-hydrolyzable analog of Ap4A.
Biochim Biophys Acta Gen Subj, 1865, 2021
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6JG2
 | | Crystal structure of barley exohydrolaseI wildtype in complex with 4'-nitrophenyl thiolaminaribioside | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Barley exohydrolase I, ... | | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | | Deposit date: | 2019-02-13 | | Release date: | 2020-08-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases.
Nat Commun, 13, 2022
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6CPV
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7RVT
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI20 | | Descriptor: | 3C-like proteinase, N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | Authors: | Yang, K, Sankaran, B, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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6JGD
 | | Crystal structure of barley exohydrolaseI W286Y mutant in complex with methyl 6-thio-beta-gentiobioside | | Descriptor: | ACETATE ION, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO1, GLYCEROL, ... | | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | | Deposit date: | 2019-02-13 | | Release date: | 2020-08-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases.
Nat Commun, 13, 2022
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7RVP
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI14 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K, Sankaran, B, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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6YID
 | | Crystal structure of ULK2 in complex with SBI-0206965 | | Descriptor: | 2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid, Serine/threonine-protein kinase ULK2 | | Authors: | Chaikuad, A, Ren, H, Bakas, N.A, Lambert, L.J, Cosford, N.D.P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-01 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design, Synthesis, and Characterization of an Orally Active Dual-Specific ULK1/2 Autophagy Inhibitor that Synergizes with the PARP Inhibitor Olaparib for the Treatment of Triple-Negative Breast Cancer.
J.Med.Chem., 63, 2020
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7RVN
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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6JGP
 | | Crystal structure of barley exohydrolaseI W434H mutant in complex with methyl 6-thio-beta-gentiobioside. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO, ... | | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | | Deposit date: | 2019-02-14 | | Release date: | 2020-08-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases.
Nat Commun, 13, 2022
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6POB
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(thiazol-4-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(1,3-thiazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-03 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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