6QWD
 
 | | Crystal structure of KPC-3 | | Descriptor: | Beta-lactamase, GLYCEROL, SULFATE ION | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6QWA
 | | Crystal structure of KPC-3 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid, Beta-lactamase, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6QW8
 | | Crystal structure of CTX-M-15 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6QWE
 | | Crystal structure of KPC-4 | | Descriptor: | Beta-lactamase, GLYCEROL, SULFATE ION | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6QW7
 | | Crystal structure of L2 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, D-SERINE | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6QW9
 | | Crystal structure of KPC-2 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6QWC
 | | Crystal structure of KPC-4 complexed with relebactam (1 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6RK9
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3ZLI
 | | Crystal structure of JmjC domain of human histone demethylase UTY | | Descriptor: | 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, FE (II) ION, ... | | Authors: | Vollmar, M, Gileadi, C, Shrestha, L, Goubin, S, Johansson, C, Krojer, T, Raynor, J.W, Bradley, A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U. | | Deposit date: | 2013-01-31 | | Release date: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Human Uty(Kdm6C) is a Male-Specific Nepsilon-Methyl Lysyl Demethylase.
J.Biol.Chem., 289, 2014
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3ZPO
 | | Crystal structure of JmjC domain of human histone demethylase UTY with bound GSK J1 | | Descriptor: | 1,2-ETHANEDIOL, 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, FE (II) ION, ... | | Authors: | Vollmar, M, Gileadi, C, Shrestha, L, Goubin, S, Johansson, C, Krojer, T, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U. | | Deposit date: | 2013-02-28 | | Release date: | 2013-05-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human Uty(Kdm6C) is a Male-Specific Nepislon-Methyl Lysyl Demethylase.
J.Biol.Chem., 289, 2014
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6HS4
 | | Crystal structure of Ebolavirus glycoprotein in complex with inhibitor 118 | | Descriptor: | 1-[2-[3-oxidanyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)phenoxy]ethyl]piperidine-4-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ren, J, Zhao, Y, Stuart, D.I. | | Deposit date: | 2018-09-28 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library.
J.Med.Chem., 62, 2019
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6HRO
 | | Crystal structure of Ebolavirus glycoprotein in complex with inhibitor 118a | | Descriptor: | 1-[2-[4-[4-(4-chlorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]-3-oxidanyl-phenoxy]ethyl]piperidin-1-ium-4-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ren, J, Zhao, Y, Stuart, D.I. | | Deposit date: | 2018-09-27 | | Release date: | 2019-02-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library.
J.Med.Chem., 62, 2019
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1UZW
 | | ISOPENICILLIN N SYNTHASE WITH L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE | | Descriptor: | D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE, FE (II) ION, ISOPENICILLIN N SYNTHETASE, ... | | Authors: | Grummitt, A.R, Rutledge, P.J, Clifton, I.J, Baldwin, J.E. | | Deposit date: | 2004-03-17 | | Release date: | 2004-06-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Active Site Mediated Elimination of Hydrogen Fluoride from a Fluorinated Substrate Analogue by Isopenicillin N Synthase
Biochem.J., 382, 2004
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1W05
 | | Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Alanine-Fe Complex | | Descriptor: | DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE, FE (II) ION, ISOPENICILLIN N SYNTHETASE, ... | | Authors: | Long, A.J, Clifton, I.J, Rutledge, P.J. | | Deposit date: | 2004-06-01 | | Release date: | 2005-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structural Studies on the Reaction of Isopenicillin N Synthase with the Truncated Substrate Analogues Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-Glycine and Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D- Alanine
Biochemistry, 44, 2005
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1W06
 | | Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Alanine-Fe NO Complex | | Descriptor: | DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE, FE (II) ION, HYDROXYAMINE, ... | | Authors: | Long, A.J, Clifton, I.J, Rutledge, P.J. | | Deposit date: | 2004-06-01 | | Release date: | 2005-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Studies on the Reaction of Isopenicillin N Synthase with the Truncated Substrate Analogues Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-Glycine and Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D- Alanine
Biochemistry, 44, 2005
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1W03
 | | Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Glycine-Fe Complex | | Descriptor: | DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE, FE (II) ION, ISOPENICILLIN N SYNTHETASE, ... | | Authors: | Long, A.J, Clifton, I.J, Rutledge, P.J. | | Deposit date: | 2004-06-01 | | Release date: | 2005-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Studies on the Reaction of Isopenicillin N Synthase with the Truncated Substrate Analogues Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-Glycine and Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D- Alanine
Biochemistry, 44, 2005
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1W04
 | | Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Glycine-Fe-NO Complex | | Descriptor: | DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE, FE (II) ION, HYDROXYAMINE, ... | | Authors: | Long, A.J, Clifton, I.J, Rutledge, P.J. | | Deposit date: | 2004-06-01 | | Release date: | 2005-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Structural Studies on the Reaction of Isopenicillin N Synthase with the Truncated Substrate Analogues Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-Glycine and Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D- Alanine
Biochemistry, 44, 2005
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8AKL
 | | Acyl-enzyme complex of meropenem bound to deacylation mutant KPC-2 (E166Q) | | Descriptor: | (2S,3R,4R)-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2022-07-29 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
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8AKM
 | | Acyl-enzyme complex of ertapenem bound to deacylation mutant KPC-2 (E166Q) | | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, Ertapenem, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2022-07-29 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
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8AKJ
 | | Acyl-enzyme complex of cephalothin bound to deacylation mutant KPC-2 (E166Q) | | Descriptor: | 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2022-07-29 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
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8AKK
 | | Acyl-enzyme complex of imipenem bound to deacylation mutant KPC-2 (E166Q) | | Descriptor: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2022-07-29 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
J.Am.Chem.Soc., 145, 2023
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6EY1
 | | prolyl hydroxylase from Trichoplax adhaerens | | Descriptor: | ACETATE ION, GLYCEROL, HIF prolyl hydroxylase, ... | | Authors: | McDonough, M.A, Boleininger, A. | | Deposit date: | 2017-11-10 | | Release date: | 2018-10-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.199 Å) | | Cite: | Born to sense: biophysical analyses of the oxygen sensing prolyl hydroxylase from the simplest animal Trichoplax adhaerens.
Hypoxia (Auckl), 6, 2018
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2W2I
 | | Crystal structure of the human 2-oxoglutarate oxygenase LOC390245 | | Descriptor: | 2-OXOGLUTARATE OXYGENASE, GLYCEROL, NICKEL (II) ION, ... | | Authors: | Yue, W.W, Ng, S, Shafqat, N, Ugochukwu, E, McDonough, M, Pike, A.C.W, Filippakopoulos, P, von Delft, F, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Schofield, C, Oppermann, U. | | Deposit date: | 2008-10-31 | | Release date: | 2009-01-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and Evolutionary Basis for the Dual Substrate Selectivity of Human Kdm4 Histone Demethylase Family.
J.Biol.Chem., 286, 2011
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2Y2K
 | | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) IN COMPLEX WITH AN ALKYL BORONATE (ZA5) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PENICILLIN-BINDING PROTEIN 1B, ... | | Authors: | Contreras-Martel, C, Amoroso, A, Woon, E, Zervosen, A, Inglis, S, Martins, A, Verlaine, O, Rydzik, A, Job, V, Luxen, A, Joris, B, Schofield, C, Dessen, A. | | Deposit date: | 2010-12-15 | | Release date: | 2011-08-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure-Guided Design of Cell Wall Biosynthesis Inhibitors that Overcome Beta-Lactam Resistance in Staphylococcus Aureus (Mrsa).
Acs Chem.Biol, 6, 2011
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5F3I
 | | Crystal structure of human KDM4A in complex with compound 54j | | Descriptor: | 8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | | Deposit date: | 2015-12-02 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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