3ULD
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![BU of 3uld by Molmil](/molmil-images/mine/3uld) | |
6XBF
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![BU of 6xbf by Molmil](/molmil-images/mine/6xbf) | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1G | Descriptor: | BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1G | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | Deposit date: | 2020-06-05 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1. Proc.Natl.Acad.Sci.USA, 118, 2021
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4FOS
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![BU of 4fos by Molmil](/molmil-images/mine/4fos) | Crystal Structure of Shikimate Dehydrogenase (aroE) Q237A Mutant from Helicobacter pylori in Complex with Shikimate | Descriptor: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, Shikimate dehydrogenase | Authors: | Cheng, W.C, Chen, T.J, Wang, W.C. | Deposit date: | 2012-06-21 | Release date: | 2012-12-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: |
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3UVT
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![BU of 3uvt by Molmil](/molmil-images/mine/3uvt) | |
8F51
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![BU of 8f51 by Molmil](/molmil-images/mine/8f51) | Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with mefloquine | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | Deposit date: | 2022-11-11 | Release date: | 2023-02-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs. Biochemistry, 62, 2023
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6XBE
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![BU of 6xbe by Molmil](/molmil-images/mine/6xbe) | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1F | Descriptor: | BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1F | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | Deposit date: | 2020-06-05 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1. Proc.Natl.Acad.Sci.USA, 118, 2021
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6XCI
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![BU of 6xci by Molmil](/molmil-images/mine/6xci) | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-3D | Descriptor: | ACETATE ION, BlaNDM-4_1_JQ348841, CADMIUM ION, ... | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | Deposit date: | 2020-06-08 | Release date: | 2021-03-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1. Proc.Natl.Acad.Sci.USA, 118, 2021
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3UWI
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![BU of 3uwi by Molmil](/molmil-images/mine/3uwi) | Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-12-02 | Release date: | 2012-12-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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8EPJ
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![BU of 8epj by Molmil](/molmil-images/mine/8epj) | Co-crystal structure of Chaetomium glucosidase with compound 17 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-10-05 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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4FPB
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6XG4
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![BU of 6xg4 by Molmil](/molmil-images/mine/6xg4) | X-ray structure of Escherichia coli dihydrofolate reductase L28R mutant in complex with trimethoprim | Descriptor: | CHLORIDE ION, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Gaszek, I.K, Manna, M.S, Borek, D, Toprak, E. | Deposit date: | 2020-06-16 | Release date: | 2021-03-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A trimethoprim derivative impedes antibiotic resistance evolution. Nat Commun, 12, 2021
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4FQ8
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![BU of 4fq8 by Molmil](/molmil-images/mine/4fq8) | Crystal Structure of Shikimate Dehydrogenase (aroE) Y210A Mutant from Helicobacter pylori in Complex with Shikimate | Descriptor: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, Shikimate dehydrogenase | Authors: | Cheng, W.C, Chen, T.J, Wang, W.C. | Deposit date: | 2012-06-25 | Release date: | 2012-12-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: |
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6XNO
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![BU of 6xno by Molmil](/molmil-images/mine/6xno) | Crystal structure of E99A mutant of human CEACAM1 | Descriptor: | Carcinoembryonic antigen-related cell adhesion molecule 1, MALONIC ACID, octyl beta-D-glucopyranoside | Authors: | Gandhi, A.K, Kim, W.M, Sun, Z.-Y, Huang, Y.H, Bonsor, D, Petsko, G.A, Kuchroo, V, Blumberg, R.S. | Deposit date: | 2020-07-03 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis of the dynamic human CEACAM1 monomer-dimer equilibrium. Commun Biol, 4, 2021
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8EGV
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![BU of 8egv by Molmil](/molmil-images/mine/8egv) | Co-crystal structure of Chaetomium glucosidase with compound 12 | Descriptor: | (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-09-13 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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3UXG
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![BU of 3uxg by Molmil](/molmil-images/mine/3uxg) | Crystal structure of RFXANK | Descriptor: | DNA-binding protein RFXANK, Histone deacetylase 4, UNKNOWN ATOM OR ION | Authors: | Tempel, W, Chao, X, Bian, C, Li, Y, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2011-12-05 | Release date: | 2012-06-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Sequence-Specific Recognition of a PxLPxI/L Motif by an Ankyrin Repeat Tumbler Lock. Sci.Signal., 5, 2012
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8EHP
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![BU of 8ehp by Molmil](/molmil-images/mine/8ehp) | Co-crystal structure of Chaetomium glucosidase with compound 13 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-09-14 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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3UN4
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![BU of 3un4 by Molmil](/molmil-images/mine/3un4) | Yeast 20S proteasome in complex with PR-957 (morpholine) | Descriptor: | 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol, Proteasome component C1, Proteasome component C11, ... | Authors: | Huber, E, Basler, M, Schwab, R, Heinemeyer, W, Kirk, C, Groettrup, M, Groll, M. | Deposit date: | 2011-11-15 | Release date: | 2012-02-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Immuno- and constitutive proteasome crystal structures reveal differences in substrate and inhibitor specificity. Cell(Cambridge,Mass.), 148, 2012
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6XG5
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![BU of 6xg5 by Molmil](/molmil-images/mine/6xg5) | X-ray structure of Escherichia coli dihydrofolate reductase in complex with trimethoprim | Descriptor: | CHLORIDE ION, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Gaszek, I.K, Manna, M.S, Borek, D, Toprak, E. | Deposit date: | 2020-06-16 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A trimethoprim derivative impedes antibiotic resistance evolution. Nat Commun, 12, 2021
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8EID
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![BU of 8eid by Molmil](/molmil-images/mine/8eid) | Co-crystal structure of Chaetomium glucosidase with compound 14 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-09-14 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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4ZIM
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![BU of 4zim by Molmil](/molmil-images/mine/4zim) | |
8ELE
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![BU of 8ele by Molmil](/molmil-images/mine/8ele) | Co-crystal structure of Chaetomium glucosidase with compound 16 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-09-23 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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3UXL
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![BU of 3uxl by Molmil](/molmil-images/mine/3uxl) | |
4F9C
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![BU of 4f9c by Molmil](/molmil-images/mine/4f9c) | Human CDC7 kinase in complex with DBF4 and XL413 | Descriptor: | 8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one, Cell division cycle 7-related protein kinase, Protein DBF4 homolog A, ... | Authors: | Hughes, S, Cherepanov, P. | Deposit date: | 2012-05-18 | Release date: | 2012-10-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Crystal structure of human CDC7 kinase in complex with its activator DBF4. Nat.Struct.Mol.Biol., 19, 2012
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4FR2
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![BU of 4fr2 by Molmil](/molmil-images/mine/4fr2) | Alcohol dehydrogenase from Oenococcus oeni | Descriptor: | 1,3-propanediol dehydrogenase, NICKEL (II) ION | Authors: | Fodor, K, Skander, E, Wilmanns, M. | Deposit date: | 2012-06-26 | Release date: | 2013-06-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural and biochemical characterisation of a NAD(+)-dependent alcohol dehydrogenase from Oenococcus oeni as a new model molecule for industrial biotechnology applications. Appl.Microbiol.Biotechnol., 97, 2013
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3UPE
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![BU of 3upe by Molmil](/molmil-images/mine/3upe) | Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid, CALCIUM ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-18 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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