6YQ9
 
 | | Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol epoxide inhibitor | | Descriptor: | (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | | Deposit date: | 2020-04-16 | | Release date: | 2021-02-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples.
J.Am.Chem.Soc., 143, 2021
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7MAK
 | | HIV-1 Protease (I84V) in Complex with PU7 (LR3-67) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.972 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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7MAJ
 | | HIV-1 Protease (I84V) in Complex with PU6 (LR3-66) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.871 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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9BN4
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6NRF
 | | Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT103 | | Descriptor: | 2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide, CHLORIDE ION, CITRIC ACID, ... | | Authors: | Langelier, M.F, Pascal, J.M. | | Deposit date: | 2019-01-23 | | Release date: | 2019-08-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of Poly(ADP-ribose) Polymerase Inhibitors: Impact of Adenosine Pocket-Binding Motif Appendage to the 3-Oxo-2,3-dihydrobenzofuran-7-carboxamide on Potency and Selectivity.
J.Med.Chem., 62, 2019
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6W4I
 | | APE1 Y269A product complex with abasic DNA | | Descriptor: | DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-3'), DNA (5'-D(P*(3DR)P*CP*GP*AP*CP*GP*GP*AP*TP*CP*C)-3'), DNA (5'-D(P*GP*GP*AP*TP*CP*CP*GP*TP*CP*GP*GP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... | | Authors: | Freudenthal, B.D, Hoitsma, N.M. | | Deposit date: | 2020-03-10 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | AP-endonuclease 1 sculpts DNA through an anchoring tyrosine residue on the DNA intercalating loop.
Nucleic Acids Res., 48, 2020
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5X18
 | | Crystal structure of Casein kinase I homolog 1 | | Descriptor: | Casein kinase I homolog 1, GLYCEROL, MALONIC ACID | | Authors: | Kikuchi, M, Shinohara, Y, Ueda, H.R, Umehara, T. | | Deposit date: | 2017-01-25 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Temperature-Sensitive Substrate and Product Binding Underlie Temperature-Compensated Phosphorylation in the Clock
Mol. Cell, 67, 2017
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6HIJ
 | | Cryo-EM structure of the human ABCG2-MZ29-Fab complex with cholesterol and PE lipids docked | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ATP-binding cassette sub-family G member 2, CHOLESTEROL, ... | | Authors: | Jackson, S.M, Manolaridis, I, Kowal, J, Zechner, M, Taylor, N.M.I, Bause, M, Bauer, S, Bartholomaeus, R, Stahlberg, H, Bernhardt, G, Koenig, B, Buschauer, A, Altmann, K.H, Locher, K.P. | | Deposit date: | 2018-08-30 | | Release date: | 2018-09-19 | | Last modified: | 2025-10-01 | | Method: | ELECTRON MICROSCOPY (3.56 Å) | | Cite: | Structural basis of small-molecule inhibition of human multidrug transporter ABCG2.
Nat.Struct.Mol.Biol., 25, 2018
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7QON
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8RPI
 | | JanthE from Janthinobacterium sp. HH01, lactyl-ThDP | | Descriptor: | 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY-1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, ... | | Authors: | Lanza, L, Leogrande, C, Rabe von Pappenheim, F, Tittmann, K, Mueller, M. | | Deposit date: | 2024-01-16 | | Release date: | 2024-06-12 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Identification and Characterization of Thiamine Diphosphate-Dependent Lyases with an Unusual CDG Motif.
Angew.Chem.Int.Ed.Engl., 63, 2024
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7QRB
 | | Crystal structure of CK1 delta in complex with PK-09-129 | | Descriptor: | 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide, Casein kinase I isoform delta, SULFATE ION | | Authors: | Chaikuad, A, Khirsariya, P, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-01-10 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of Potent and Exquisitely Selective Inhibitors of Kinase CK1 with Tunable Isoform Selectivity.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7AKO
 | | Crystal structure of CHK1 kinase domain in complex with a CLASPIN phosphopeptide | | Descriptor: | 1,2-ETHANEDIOL, Claspin, STAUROSPORINE, ... | | Authors: | Day, M, Oliver, A.W, Pearl, L.H. | | Deposit date: | 2020-10-01 | | Release date: | 2021-04-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for recruitment of the CHK1 DNA damage kinase by the CLASPIN scaffold protein.
Structure, 29, 2021
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8A1K
 | | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with ebsulfur analogue 15 | | Descriptor: | 1,2-ETHANEDIOL, 4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide, DIMETHYL SULFOXIDE, ... | | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
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8I1Z
 | | E. coli tryptophanyl-tRNA synthetase bound with a chemical fragment | | Descriptor: | 1-(2,3-dihydro-1-benzofuran-5-yl)ethanone, SULFATE ION, TRYPTOPHANYL-5'AMP, ... | | Authors: | Xiang, M, Zhou, H. | | Deposit date: | 2023-01-13 | | Release date: | 2023-04-12 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An asymmetric structure of bacterial TrpRS supports the half-of-the-sites catalytic mechanism and facilitates antimicrobial screening.
Nucleic Acids Res., 51, 2023
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6ED6
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7SZR
 | | NIK bound to inhibitor G02792917 | | Descriptor: | 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | Authors: | Liau, N.P.D, Hymowitz, S.G. | | Deposit date: | 2021-11-29 | | Release date: | 2023-06-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Filling a nick in NIK: Extending the half-life of a NIK inhibitor through structure-based drug design.
Bioorg.Med.Chem.Lett., 89, 2023
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9BN6
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5N6B
 | | Human Leukocyte Antigen Class I A02 Carrying LLWNPGMAV | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-2-microglobulin, ... | | Authors: | Rizkallah, P.J, Cole, D.K, Fuller, A, Bulek, A.M, Bovay, A. | | Deposit date: | 2017-02-14 | | Release date: | 2017-10-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | T cell receptor alpha variable 12-2 bias in the immunodominant response to Yellow fever virus.
Eur. J. Immunol., 48, 2018
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6Q1U
 | | Structure of plasmin and peptide complex | | Descriptor: | 1-methyl-1H-1,2,3-triazole, GLY-ARG-ALA-TYR-LYS-SER-LYS-PRO-PRO-ILE-ALA-PHE-PRO-ASP, Plasminogen | | Authors: | Wu, G, Law, R.H.P. | | Deposit date: | 2019-08-06 | | Release date: | 2020-04-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3467 Å) | | Cite: | Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides.
Angew.Chem.Int.Ed.Engl., 59, 2020
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5H7H
 | | Crystal structure of the BCL6 BTB domain in complex with F1324(10-13) | | Descriptor: | 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, F1324 peptide residues 10-13 | | Authors: | Sogabe, S, Ida, K, Lane, W, Snell, G. | | Deposit date: | 2016-11-18 | | Release date: | 2016-12-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of high-affinity BCL6-binding peptide and its structure-activity relationship.
Biochem. Biophys. Res. Commun., 482, 2017
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8A1J
 | | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with maleimide analogue 3 | | Descriptor: | 1,2-ETHANEDIOL, 1-phenylpyrrolidine-2,5-dione, DIMETHYL SULFOXIDE, ... | | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
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8EXB
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-3-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
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6W80
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7MBH
 | | Structure of Human Enolase 2 in complex with phosphoserine | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Gamma-enolase, ... | | Authors: | Leonard, P.G, Hicks, K.G, Rutter, J. | | Deposit date: | 2021-03-31 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Protein-metabolite interactomics of carbohydrate metabolism reveal regulation of lactate dehydrogenase.
Science, 379, 2023
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8OKE
 | | Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor AKI_1 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-28 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
To Be Published
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