5HOP
 
 | | 1.65 Angstrom resolution crystal structure of lmo0182 (residues 1-245) from Listeria monocytogenes EGD-e | | Descriptor: | ACETATE ION, Lmo0182 protein | | Authors: | Halavaty, A.S, Light, S.H, Minasov, G, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-01-19 | | Release date: | 2017-02-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Transferase Versus Hydrolase: The Role of Conformational Flexibility in Reaction Specificity.
Structure, 25, 2017
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3IWJ
 | | Crystal structure of aminoaldehyde dehydrogenase 2 from Pisum sativum (PsAMADH2) | | Descriptor: | GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Putative aminoaldehyde dehydrogenase, ... | | Authors: | Kopecny, D, Morera, S, Briozzo, P. | | Deposit date: | 2009-09-02 | | Release date: | 2010-01-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural and functional characterization of plant aminoaldehyde dehydrogenase from Pisum sativum with a broad specificity for natural and synthetic aminoaldehydes.
J.Mol.Biol., 396, 2010
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5Z6U
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4YVQ
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6FP8
 | | mTFP1/DARPin 1238_E11 complex in space group C2 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, DARPin1238_E11, ... | | Authors: | Jakob, R.P, Vigano, M.A, Bieli, D, Matsuda, S, Schaefer, J.V, Pluckthun, A, Affolter, M, Maier, T. | | Deposit date: | 2018-02-09 | | Release date: | 2018-10-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.855 Å) | | Cite: | DARPins recognizing mTFP1 as novel reagents forin vitroandin vivoprotein manipulations.
Biol Open, 7, 2018
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6USN
 | | Co-crystal structure of SPR with compound 5 | | Descriptor: | (2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]methanone, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Huang, X, Wang, K. | | Deposit date: | 2019-10-28 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.773 Å) | | Cite: | Virtual screening to identify potent sepiapterin reductase inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6IB0
 | | The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 3a | | Descriptor: | 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one, Dual specificity mitogen-activated protein kinase kinase 7, TETRAETHYLENE GLYCOL | | Authors: | Wolle, P, Hardick, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2018-11-28 | | Release date: | 2019-02-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors.
J.Med.Chem., 62, 2019
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4Z1T
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5DGJ
 | | 1.0A resolution structure of Norovirus 3CL protease in complex an oxadiazole-based, cell permeable macrocyclic (20-mer) inhibitor | | Descriptor: | 3C-LIKE PROTEASE, tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Alliston, K.R, Weerawarna, P.M, Kankanamalage, A.C.G, Lushington, G.H, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2015-08-27 | | Release date: | 2016-02-10 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 59, 2016
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5NFV
 | | Crystal structure of catalytically inactive FnCas12 mutant bound to an R-loop structure containing a pre-crRNA mimic and full-length DNA target | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CRISPR-associated endonuclease Cpf1, DNA non-target strand, ... | | Authors: | Swarts, D.C, van der Oost, J, Jinek, M. | | Deposit date: | 2017-03-16 | | Release date: | 2017-06-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Structural Basis for Guide RNA Processing and Seed-Dependent DNA Targeting by CRISPR-Cas12a.
Mol. Cell, 66, 2017
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6SPW
 | | Structure of protein kinase CK2 catalytic subunit with the CK2beta-competitive bisubstrate inhibitor ARC3140 | | Descriptor: | 8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic acid, ARC3140, Casein kinase II subunit alpha, ... | | Authors: | Niefind, K, Schnitzler, A. | | Deposit date: | 2019-09-03 | | Release date: | 2020-01-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Unexpected CK2 beta-antagonistic functionality of bisubstrate inhibitors targeting protein kinase CK2.
Bioorg.Chem., 96, 2020
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5SVS
 | | Anomalous Mn2+ signal reveals a divalent cation-binding site in the head domain of the ATP-gated human P2X3 ion channel | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, ... | | Authors: | Mansoor, S.E, Lu, W, Oosterheert, W, Shekhar, M, Tajkhorshid, E, Gouaux, E. | | Deposit date: | 2016-08-07 | | Release date: | 2016-09-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (4.025 Å) | | Cite: | X-ray structures define human P2X3 receptor gating cycle and antagonist action.
Nature, 538, 2016
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7YSY
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5KRA
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with DDT and DDE | | Descriptor: | 1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chloranyl-benzene, 1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene, Estrogen receptor, ... | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-07-07 | | Release date: | 2017-02-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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5WGK
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6C9R
 | | Mycobacterium tuberculosis adenosine kinase bound to (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(thiophen-3-yl)-9H-purin-9-yl)tetrahydrofuran-3,4-diol | | Descriptor: | 9-beta-D-ribofuranosyl-6-(thiophen-3-yl)-9H-purine, Adenosine kinase, GLYCEROL, ... | | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2018-01-28 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase.
J.Med.Chem., 62, 2019
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6HG8
 | | Crystal structure of the R460G disease-causing mutant of the human dihydrolipoamide dehydrogenase. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Dihydrolipoyl dehydrogenase, mitochondrial, ... | | Authors: | Ambrus, A, Szabo, E, Weichsel, A, Bui, D, Wilk, P, Torocsik, B, Weiss, M.S, Montfort, W.R, Jordan, F, Adam-Vizi, V. | | Deposit date: | 2018-08-22 | | Release date: | 2019-09-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Crystal structure of the R460G disease-causing mutant of the human dihydrolipoamide dehydrogenase.
To Be Published
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5VZG
 | | Pre-catalytic ternary complex of human Polymerase Mu (W434H) mutant with incoming nonhydrolyzable UMPNPP | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine, CHLORIDE ION, ... | | Authors: | Moon, A.F, Pryor, J.M, Ramsden, D.A, Kunkel, T.A, Bebenek, K, Pedersen, L.C. | | Deposit date: | 2017-05-27 | | Release date: | 2017-07-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural accommodation of ribonucleotide incorporation by the DNA repair enzyme polymerase Mu.
Nucleic Acids Res., 45, 2017
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5AO7
 | | Crystal Structure of SltB3 from Pseudomonas aeruginosa in complex with NAG-anhNAM-pentapeptide | | Descriptor: | 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Dominguez-Gil, T, Hermoso, J.A. | | Deposit date: | 2015-09-09 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Turnover of Bacterial Cell Wall by Sltb3, a Multidomain Lytic Transglycosylase of Pseudomonas Aeruginosa.
Acs Chem.Biol., 11, 2016
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5KV8
 | | Crystal structure of a hPIV haemagglutinin-neuraminidase-inhibitor complex | | Descriptor: | 1,2-ETHANEDIOL, 2,6-anhydro-3,4,5-trideoxy-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-5-[(2-methylpropanoyl)amino]-D-glycero-D-galacto -non-2-enonic acid, 2-acetamido-2-deoxy-alpha-D-glucopyranose, ... | | Authors: | Dirr, L, El-Deeb, I.M, Chavas, L.M.G, Guillon, P, von Itzstein, M. | | Deposit date: | 2016-07-13 | | Release date: | 2017-07-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | The impact of the butterfly effect on human parainfluenza virus haemagglutinin-neuraminidase inhibitor design.
Sci Rep, 7, 2017
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9BI1
 | | Crystal structure of GMPPNP bound KRAS G12D in complex with CYPA and RMC-7977 | | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Pourfarjam, Y, Goldgur, Y, Cuevas-Navarro, A, Lito, P. | | Deposit date: | 2024-04-22 | | Release date: | 2024-11-06 | | Last modified: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Pharmacological restoration of GTP hydrolysis by mutant RAS.
Nature, 637, 2025
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5VZB
 | | Post-catalytic complex of human Polymerase Mu (G433S) mutant with incoming UTP | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DNA (5'-D(*CP*GP*GP*CP*AP*TP*AP*CP*G)-3'), ... | | Authors: | Moon, A.F, Pryor, J.M, Ramsden, D.A, Kunkel, T.A, Bebenek, K, Pedersen, L.C. | | Deposit date: | 2017-05-27 | | Release date: | 2017-07-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural accommodation of ribonucleotide incorporation by the DNA repair enzyme polymerase Mu.
Nucleic Acids Res., 45, 2017
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5VZH
 | | Post-catalytic complex of human Polymerase Mu (W434H) mutant with incoming UTP | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DNA (5'-D(*CP*GP*GP*CP*AP*TP*AP*CP*G)-3'), ... | | Authors: | Moon, A.F, Pryor, J.M, Ramsden, D.A, Kunkel, T.A, Bebenek, K, Pedersen, L.C. | | Deposit date: | 2017-05-27 | | Release date: | 2017-07-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural accommodation of ribonucleotide incorporation by the DNA repair enzyme polymerase Mu.
Nucleic Acids Res., 45, 2017
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6HSG
 | | Crystal structure of Schistosoma mansoni HDAC8 H292M mutant complexed with NCC-149 | | Descriptor: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-10-01 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.846 Å) | | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
J. Med. Chem., 61, 2018
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1N4W
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