PDB: 243531 resultsInfo pagesStatus searchChemie searchBIRD

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7WNL	Crystal structure of a mutant Staphylococcus equorum manganese superoxide dismutase K38R and A121Y Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, AZIDE ION, BROMIDE ION, ... Authors: Retnoningrum, D.S, Yoshida, H, Artarini, A.A, Ismaya, W.T. Deposit date: 2022-01-18 Release date: 2023-01-25 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.51 Å) Cite: Introducing Intermolecular Interaction to Strengthen the Stability of MnSOD Dimer. Appl.Biochem.Biotechnol., 195, 2023
7WY2	Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87A Mutant Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in complex with Styrene Descriptor: (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, CHLORIDE ION, ... Authors: Suzuki, K, Stanfield, J.K, Shisaka, Y, Omura, K, Kasai, C, Sugimoto, H, Shoji, O. Deposit date: 2022-02-15 Release date: 2023-01-04 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.45 Å) Cite: A Compound I Mimic Reveals the Transient Active Species of a Cytochrome P450 Enzyme: Insight into the Stereoselectivity of P450-Catalysed Oxidations. Angew.Chem.Int.Ed.Engl., 62, 2023
5ZIB	Crystal structure of human GnT-V luminal domain in apo form Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase A Authors: Nagae, M, Yamaguchi, Y. Deposit date: 2018-03-14 Release date: 2018-08-01 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structure and mechanism of cancer-associated N-acetylglucosaminyltransferase-V. Nat Commun, 9, 2018
6TPO	Conformation of cd1 nitrite reductase NirS without bound heme d1 Descriptor: (R,R)-2,3-BUTANEDIOL, HEME C, Nitrite reductase, ... Authors: Kluenemann, T, Blankenfeldt, W. Deposit date: 2019-12-13 Release date: 2020-11-18 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.861 Å) Cite: Structure of heme d 1 -free cd 1 nitrite reductase NirS. Acta Crystallogr.,Sect.F, 76, 2020
8CKL	Semaphorin-5A TSR 3-4 domains in complex with sucrose octasulfate (SOS) Descriptor: 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose-(1-2)-1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose, Semaphorin-5A, alpha-D-mannopyranose Authors: Nagy, G.N, Duman, R, Harlos, K, El Omari, K, Wagner, A, Jones, E.Y. Deposit date: 2023-02-15 Release date: 2024-02-28 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (2.56 Å) Cite: Structure and function of Semaphorin-5A glycosaminoglycan interactions. Nat Commun, 15, 2024
9CMV	Crystal structure of the KRAS-p110alpha complex in the presence of molecular glue D223 Descriptor: GLYCEROL, GTPase KRas, MAGNESIUM ION, ... Authors: Czyzyk, D.J, Yan, W, Simanshu, D.K. Deposit date: 2024-07-15 Release date: 2025-07-23 Last modified: 2025-08-06 Method: X-RAY DIFFRACTION (3.01 Å) Cite: Molecular glues that facilitate RAS binding to PI3K alpha promote glucose uptake without insulin. Science, 389, 2025
3GYI	Cholesterol oxidase from Streptomyces sp. N485D mutant (1.0A) Descriptor: Cholesterol oxidase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION Authors: Lyubimov, A.Y, Vrielink, A. Deposit date: 2009-04-03 Release date: 2009-12-01 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1 Å) Cite: A hydrogen-bonding network is important for oxidation and isomerization in the reaction catalyzed by cholesterol oxidase. Acta Crystallogr.,Sect.D, 65, 2009
5F5H	X-ray structure of Roquin ROQ domain in complex with Ox40 hexa-loop RNA motif Descriptor: GLYCEROL, RNA (5'-R(P*CP*CP*AP*CP*AP*CP*CP*GP*UP*UP*CP*UP*AP*GP*GP*UP*GP*CP*UP*GP*G)-3'), Roquin-1 Authors: Janowski, R, Schlundt, A, Sattler, M, Niessing, D. Deposit date: 2015-12-04 Release date: 2016-04-06 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.23 Å) Cite: Roquin recognizes a non-canonical hexaloop structure in the 3'-UTR of Ox40. Nat Commun, 7, 2016
5F5Z	Crystal structure of the first bromodomain of human BRD4 in complex with MA2-014 Descriptor: 1,2-ETHANEDIOL, 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide, Bromodomain-containing protein 4 Authors: Ember, S.W, Zhu, J.-Y, Schonbrunn, E. Deposit date: 2015-12-04 Release date: 2017-04-05 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
5ZQP	Tankyrase-2 in complex with compound 12 Descriptor: 1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one, GLYCEROL, PHOSPHATE ION, ... Authors: Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. Deposit date: 2018-04-19 Release date: 2019-04-03 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.99 Å) Cite: Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors. J. Med. Chem., 62, 2019
7H6B	THE 2.17 A CRYSTAL STRUCTURE OF HUMAN CHYMASE IN COMPLEX WITH methyl 4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate (TOA EIYO INHIBITOR) Descriptor: Chymase, methyl 4-(5-fluoro-3-methyl-1-benzothiophene-2-sulfonamido)-3-(methanesulfonyl)benzoate Authors: Banner, D.W, Benz, J.M, Schlatter, D, Hilpert, H. Deposit date: 2024-04-19 Release date: 2025-03-05 Method: X-RAY DIFFRACTION (2.17 Å) Cite: Crystal structures of human Chymase and Cathepsin G To be published
5F60	Crystal structure of the first bromodomain of human BRD4 in complex with SG3-014 Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DI(HYDROXYETHYL)ETHER, ... Authors: Ember, S.W, Zhu, J.-Y, Schonbrunn, E. Deposit date: 2015-12-04 Release date: 2017-02-08 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.35 Å) Cite: Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
1U8F	Crystal Structure Of Human Placental Glyceraldehyde-3-Phosphate Dehydrogenase At 1.75 Resolution Descriptor: Glyceraldehyde-3-phosphate dehydrogenase, liver, NICOTINAMIDE-ADENINE-DINUCLEOTIDE Authors: Jenkins, J.L, Tanner, J.J. Deposit date: 2004-08-05 Release date: 2005-08-16 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.75 Å) Cite: High-resolution structure of human D-glyceraldehyde-3-phosphate dehydrogenase. Acta Crystallogr.,Sect.D, 62, 2006
5SD2	Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1236 (enantiomer) Descriptor: (2R)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid, 1,2-ETHANEDIOL, Dihydrofolate reductase, ... Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) Deposit date: 2021-12-20 Release date: 2022-02-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1236 (enantiomer) to be published
5SD7	Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-735 Descriptor: (2S)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) Deposit date: 2021-12-20 Release date: 2022-02-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-735 to be published
5SD1	Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1235 (enantiomer) Descriptor: (2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid, 1,2-ETHANEDIOL, Dihydrofolate reductase, ... Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) Deposit date: 2021-12-20 Release date: 2022-02-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1235 (enantiomer) to be published
5SCX	Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1190 (racemic mixture) Descriptor: (2R)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid, 1,2-ETHANEDIOL, Dihydrofolate reductase, ... Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) Deposit date: 2021-12-20 Release date: 2022-02-09 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.3 Å) Cite: Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1190 (racemic mixture) to be published
5FF7	Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes in complex with DHAP and G3P Descriptor: CALCIUM ION, GLYCERALDEHYDE-3-PHOSPHATE, SN-GLYCEROL-3-PHOSPHATE, ... Authors: Low-Kam, C, Liotard, B. Deposit date: 2015-12-18 Release date: 2017-02-15 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2.092 Å) Cite: NON-STEREOSPECIFIC SUBSTRATE CLEAVAGE BY TAGATOSE-BISPHOSPHATE CLASS I ALDOLASE To Be Published
6Q5G	The ABC transporter associated binding protein from B. animalis subsp. lactis Bl-04 without ligand. SeMet variant Descriptor: Sugar ABC transporter substrate-binding protein Authors: Fredslund, F, Lo Leggio, L. Deposit date: 2018-12-08 Release date: 2019-06-19 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (2 Å) Cite: Substrate preference of an ABC importer corresponds to selective growth on beta-(1,6)-galactosides inBifidobacterium animalissubsp.lactis. J.Biol.Chem., 294, 2019
6T77	Crystal structure of Klebsiella pneumoniae FabG(NADPH-dependent) NADP-complex at 1.75 A resolution Descriptor: 3-oxoacyl-ACP reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE Authors: Vella, P, Schnell, R, Lindqvist, Y, Schneider, G. Deposit date: 2019-10-21 Release date: 2020-11-18 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.75 Å) Cite: A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens. Bioorg.Med.Chem., 30, 2021
5CKX	Non-covalent complex of DAHP synthase and chorismate mutase from Mycobacterium tuberculosis with bound transition state analog and feedback effectors tyrosine and phenylalanine Descriptor: 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID, CHLORIDE ION, GLYCEROL, ... Authors: Munack, S, Okvist, M, Krengel, U. Deposit date: 2015-07-15 Release date: 2016-03-16 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Remote Control by Inter-Enzyme Allostery: A Novel Paradigm for Regulation of the Shikimate Pathway. J.Mol.Biol., 428, 2016
8WGH	Cryo-EM structure of the red-shifted Fittonia albivenis PSI-LHCI Descriptor: (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... Authors: Huang, G.Q, Li, X.X, Sui, S.F, Qin, X.C. Deposit date: 2023-09-21 Release date: 2024-07-10 Last modified: 2025-07-23 Method: ELECTRON MICROSCOPY (2.4 Å) Cite: Structure of the red-shifted Fittonia albivenis photosystem I. Nat Commun, 15, 2024
4OXK	Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA within a tetramer Descriptor: 3,6,9,12,15-pentaoxaoctadecan-17-amine, 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium, Enoyl-[acyl-carrier-protein] reductase [NADH], ... Authors: Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. Deposit date: 2014-02-05 Release date: 2014-04-30 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.8429 Å) Cite: A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA. Acs Chem.Biol., 9, 2014
9MVO	Crystal Structure of SARS-CoV-2 Main Protease (Mpro) in Complex with Inhibitor AVI-4692 Descriptor: (3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)-1-(prop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione, (3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)-1-(prop-2-yn-1-yl)pyrimidine-2,4(1H,3H)-dione, 3C-like proteinase nsp5 Authors: Diallo, A, Gumpena, R, Verba, K. Deposit date: 2025-01-15 Release date: 2025-07-23 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.84 Å) Cite: Structure-based discovery of highly bioavailable, covalent, broad-spectrum coronavirus M Pro inhibitors with potent in vivo efficacy. Sci Adv, 11, 2025
7X8E	Crystal structure of PfHPPD-Y13287 complex Descriptor: 1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION Authors: Dong, J, Lin, H.-Y, Yang, G.-F. Deposit date: 2022-03-12 Release date: 2022-06-01 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.749 Å) Cite: Structural insights of 4-Hydrophenylpyruvate dioxygenase inhibition by structurally diverse small molecules Adv Agrochem, 2022

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