8CHS
 
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8KAP
 | | Glycoside hydrolase family 1 beta-glucosidase from Streptomyces griseus (ligand-free) | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, ... | | Authors: | Kumakura, H, Motouchi, S, Nakai, H, Nakajima, M. | | Deposit date: | 2023-08-03 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of beta-1,2-glucan-associated glycoside hydrolase family 1 beta-glucosidase from Streptomyces griseus
To Be Published
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5KM6
 | | Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant Ara-A nucleoside phosphoramidate substrate complex | | Descriptor: | Histidine triad nucleotide-binding protein 1, [(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]phosphonamidic acid | | Authors: | Maize, K.M, Finzel, B.C. | | Deposit date: | 2016-06-26 | | Release date: | 2017-06-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017
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6VZH
 | | Structure of Human Vaccinia-related Kinase 1 (VRK1) Bound to LDSM311 | | Descriptor: | (7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | dos Reis, C.V, Dutra, L.A, Gama, F, Ferreira, M, Mascarello, A, Azevedo, H, Guimaraes, C, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-28 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure of Human Vaccinia-related Kinase 1 (VRK1) Bound to LDSM311
To be Published
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6JLR
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5JAI
 | | Yersinia pestis FabV variant T276G | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | | Deposit date: | 2016-04-12 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase.
Biochemistry, 55, 2016
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7T9O
 | | HIV Integrase in complex with Compound-25 | | Descriptor: | (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid, GLYCEROL, Integrase, ... | | Authors: | Khan, J.A, Lewis, H, Kish, K. | | Deposit date: | 2021-12-19 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
J.Med.Chem., 65, 2022
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7LW1
 | | Human phosphofructokinase-1 liver type bound to activator NA-11 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 6-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Lynch, E.M, Kollman, J.M, Webb, B. | | Deposit date: | 2021-02-27 | | Release date: | 2022-01-26 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Selective activation of PFKL suppresses the phagocytic oxidative burst.
Cell, 184, 2021
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8RUC
 | | ACTIVATED SPINACH RUBISCO COMPLEXED WITH 2-CARBOXYARABINITOL BISPHOSPHATE | | Descriptor: | 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, MAGNESIUM ION, RIBULOSE-1,5-BISPHOSPHATE CARBOXYLASE/OXYGENASE | | Authors: | Andersson, I, Knight, S, Branden, C.-I. | | Deposit date: | 1996-02-22 | | Release date: | 1996-08-01 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Large structures at high resolution: the 1.6 A crystal structure of spinach ribulose-1,5-bisphosphate carboxylase/oxygenase complexed with 2-carboxyarabinitol bisphosphate.
J.Mol.Biol., 259, 1996
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8Z2W
 | | Crystal structure of apo- exo-beta-(1,3)-glucanase from Aspergillus oryzae (AoBgl) | | Descriptor: | 2-methylpropylphosphonic acid, Glucan 1,3-beta-glucosidase A, SODIUM ION | | Authors: | Banerjee, B, Kamale, C.K, Suryawanshi, A.B, Bhaumik, P. | | Deposit date: | 2024-04-13 | | Release date: | 2024-11-06 | | Last modified: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structures of Aspergillus oryzae exo-beta-(1,3)-glucanase reveal insights into oligosaccharide binding, recognition, and hydrolysis.
Febs Lett., 599, 2025
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7ZUD
 | | Crystal structure of HIV-1 capsid IP6-CPSF6 complex | | Descriptor: | Capsid protein p24, Cleavage and polyadenylation specificity factor subunit 6, INOSITOL HEXAKISPHOSPHATE | | Authors: | Nicastro, G, Taylor, I.A. | | Deposit date: | 2022-05-12 | | Release date: | 2022-07-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | CP-MAS and Solution NMR Studies of Allosteric Communication in CA-assemblies of HIV-1.
J.Mol.Biol., 434, 2022
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9OGT
 | | HIV-1 Env BG505 SOSIP.664-His in complex with PGT122 and 3BNC117 Fabs | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Andrade, T.G, Ozorowski, G, Ward, A.B. | | Deposit date: | 2025-05-01 | | Release date: | 2025-08-27 | | Last modified: | 2025-10-08 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | A modification to heptad repeat 1 of gp41 improves yield and/or quality of soluble pre-fusion HIV-1 envelope glycoprotein trimers.
J.Virol., 99, 2025
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7LSK
 | | Structure of HIV-1 Reverse Transcriptase in complex with DNA, L-dTTP, and CA(2+) ion | | Descriptor: | 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione, AMMONIUM ION, CALCIUM ION, ... | | Authors: | Hoang, A, Ruiz, F.X, Arnold, E. | | Deposit date: | 2021-02-18 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
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7TC2
 | | Human APE1 in complex with 5-nitroindole-2-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 5-nitro-1H-indole-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Pidugu, L.S, Pozharski, E, Drohat, A.C. | | Deposit date: | 2021-12-22 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Characterizing inhibitors of human AP endonuclease 1.
Plos One, 18, 2023
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8ZOS
 | | Cryo-EM structure of pyraclostrobin-bound porcine bc1 complex | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CARDIOLIPIN, Complex III subunit 9, ... | | Authors: | Wang, Y.X, Sun, J.Y, Li, Z.W, Cui, G.R, Yang, G.F. | | Deposit date: | 2024-05-29 | | Release date: | 2024-12-25 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.37 Å) | | Cite: | Cryo-EM Structures Reveal the Unique Binding Modes of Metyltetraprole in Yeast and Porcine Cytochrome bc 1 Complex Enabling Rational Design of Inhibitors.
J.Am.Chem.Soc., 146, 2024
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5MWM
 | | INOSITOL 1,3,4,5,6-PENTAKISPHOSPHATE 2-KINASE FROM M. MUSCULUS IN COMPLEX WITH IP6 | | Descriptor: | INOSITOL HEXAKISPHOSPHATE, Inositol-pentakisphosphate 2-kinase, ZINC ION | | Authors: | Franco-Echevarria, E, Sanz-Aparicio, J, Gonzalez, B. | | Deposit date: | 2017-01-18 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The crystal structure of mammalian inositol 1,3,4,5,6-pentakisphosphate 2-kinase reveals a new zinc-binding site and key features for protein function.
J. Biol. Chem., 292, 2017
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8REK
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6YBL
 | | Structure of MBP-Mcl-1 in complex with compound 9m | | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Dokurno, P, Surgenor, A.E, Murray, J.B. | | Deposit date: | 2020-03-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
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7R3Z
 | | Tankyrase 2 catalytic domain in complex with OUL40 | | Descriptor: | 6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, GLYCEROL, Poly [ADP-ribose] polymerase tankyrase-2, ... | | Authors: | Murthy, S, Venkannagari, H, Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-08 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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6TJ8
 | | Escherichia coli transketolase in complex with cofactor analog 2'-methoxythiamine diphosphate | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-[(4-azanyl-2-methoxy-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate, CALCIUM ION, ... | | Authors: | Rabe von Pappenheim, F, Tittmann, K. | | Deposit date: | 2019-11-25 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.921 Å) | | Cite: | Structural basis for antibiotic action of the B 1 antivitamin 2'-methoxy-thiamine.
Nat.Chem.Biol., 16, 2020
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7R3L
 | | PARP14 catalytic domain in complex with OUL40 | | Descriptor: | 6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, CHLORIDE ION, Poly [ADP-ribose] polymerase 14, ... | | Authors: | Maksimainen, M.M, Murthy, S, Lehtio, L. | | Deposit date: | 2022-02-07 | | Release date: | 2023-01-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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6W5Y
 | | Inferred receptor binding domain of human endogenous retrovirus envelope EnvP(b)1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, EnvP(b)1 inferred receptor binding domain, ... | | Authors: | McCarthy, K.R. | | Deposit date: | 2020-03-14 | | Release date: | 2020-11-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the Receptor Binding Domain of EnvP(b)1, an Endogenous Retroviral Envelope Protein Expressed in Human Tissues.
Mbio, 11, 2020
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5GIR
 | | Crystal structure of a Fab fragment with its ligand peptide | | Descriptor: | 1,2-ETHANEDIOL, Heavy chain of Fab fragment, LYS-PRO-ILE-ILE-ILE-GLY-SER-HIS-ALA-TYR-GLY-ASP, ... | | Authors: | Kitago, Y, Kaneko, K.K, Ogasawara, S, Kato, Y, Takagi, J. | | Deposit date: | 2016-06-24 | | Release date: | 2016-09-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structural basis for multi-specific peptide recognition by the anti-IDH1/2 monoclonal antibody, MsMab-1.
Biochem. Biophys. Res. Commun., 478, 2016
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4ZRX
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4ZIM
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