8CUM
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![BU of 8cum by Molmil](/molmil-images/mine/8cum) | X-ray crystal structure of OXA-24/40 in complex with sulfonamidoboronic acid 6d | Descriptor: | 3-({[(1S)-1-boronopropyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, SULFATE ION | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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8CUL
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![BU of 8cul by Molmil](/molmil-images/mine/8cul) | Xray ray crystal structure of OXA-24/40 in complex with CR167 | Descriptor: | 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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8C5W
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![BU of 8c5w by Molmil](/molmil-images/mine/8c5w) | Crystal Structure of Penicillin-binding Protein 3 (PBP3) from Staphylococcus Epidermidis in complex with Cefotaxime | Descriptor: | CEFOTAXIME, C3' cleaved, open, ... | Authors: | Schwinzer, M, Brognaro, H, Rohde, H, Betzel, C. | Deposit date: | 2023-01-10 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Structure and Dynamics of the Penicillin-Binding Protein 3 from Staphylococcus Epidermidis Native and in Complex with Cefotaxime and Vaborbactam Int J Appl Biol Pharm, 2023
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8C5O
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![BU of 8c5o by Molmil](/molmil-images/mine/8c5o) | |
8C5B
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![BU of 8c5b by Molmil](/molmil-images/mine/8c5b) | |
8BH1
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![BU of 8bh1 by Molmil](/molmil-images/mine/8bh1) | Core divisome complex FtsWIQBL from Pseudomonas aeruginosa | Descriptor: | Cell division protein FtsB, Cell division protein FtsL, Cell division protein FtsQ, ... | Authors: | Kaeshammer, L, van den Ent, F, Jeffery, M, Lowe, J. | Deposit date: | 2022-10-28 | Release date: | 2023-04-19 | Last modified: | 2023-06-14 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Cryo-EM structure of the bacterial divisome core complex and antibiotic target FtsWIQBL. Nat Microbiol, 8, 2023
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7ZUL
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![BU of 7zul by Molmil](/molmil-images/mine/7zul) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with 8Az lactone - Streptococcus pneumoniae R6 | Descriptor: | 6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide, CHLORIDE ION, Penicillin-binding protein 1b | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | Deposit date: | 2022-05-12 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.744 Å) | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol., 17, 2022
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7ZUK
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![BU of 7zuk by Molmil](/molmil-images/mine/7zuk) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 7Az - Streptococcus pneumoniae R6 | Descriptor: | 6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | Deposit date: | 2022-05-12 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol., 17, 2022
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7ZUJ
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![BU of 7zuj by Molmil](/molmil-images/mine/7zuj) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 6Az - Streptococcus pneumoniae R6 | Descriptor: | 6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | Deposit date: | 2022-05-12 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol., 17, 2022
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7ZUI
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![BU of 7zui by Molmil](/molmil-images/mine/7zui) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 5Az - Streptococcus pneumoniae R6 | Descriptor: | 6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | Deposit date: | 2022-05-12 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol., 17, 2022
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7ZUH
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![BU of 7zuh by Molmil](/molmil-images/mine/7zuh) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) Streptococcus pneumoniae R6 | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Penicillin-binding protein 1b | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | Deposit date: | 2022-05-12 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.467 Å) | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol., 17, 2022
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7ZG8
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![BU of 7zg8 by Molmil](/molmil-images/mine/7zg8) | |
7VX6
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![BU of 7vx6 by Molmil](/molmil-images/mine/7vx6) | OXA-58 crystal structure of acylated meropenem complex 2 | Descriptor: | (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, ... | Authors: | Saino, H, Sugiyabu, T, Miyano, M. | Deposit date: | 2021-11-12 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | OXA-58 crystal structure of acylated meropenem complex 2 To be published
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7VX3
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![BU of 7vx3 by Molmil](/molmil-images/mine/7vx3) | OXA-58 crystal structure of acylated meropenem complex 2 | Descriptor: | (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, ... | Authors: | Saino, H, Sugiyabu, T, Miyano, M. | Deposit date: | 2021-11-12 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | OXA-58 crystal structure of acylated meropenem complex 2 To be published
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7VVI
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![BU of 7vvi by Molmil](/molmil-images/mine/7vvi) | OXA-58 crystal structure of acylated meropenem complex | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, SULFATE ION | Authors: | Saino, H, Sugiyabu, T, Miyano, M. | Deposit date: | 2021-11-06 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | OXA-58 crystal structure of acylated meropenem complex to be published
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7T7G
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![BU of 7t7g by Molmil](/molmil-images/mine/7t7g) | Imipenem-OXA-23 2 minute complex | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, Beta-lactamase OXA-23 | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | Deposit date: | 2021-12-15 | Release date: | 2022-05-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation. Mbio, 13, 2022
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7T7F
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![BU of 7t7f by Molmil](/molmil-images/mine/7t7f) | MA-1-206-OXA-23 25 minute complex | Descriptor: | (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase OXA-23 | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | Deposit date: | 2021-12-15 | Release date: | 2022-05-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation. Mbio, 13, 2022
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7T7E
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![BU of 7t7e by Molmil](/molmil-images/mine/7t7e) | MA-1-206-OXA-23 3 minute complex | Descriptor: | (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase OXA-23 | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | Deposit date: | 2021-12-15 | Release date: | 2022-05-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation. Mbio, 13, 2022
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7T7D
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![BU of 7t7d by Molmil](/molmil-images/mine/7t7d) | MA-1-206-OXA-23 30s complex | Descriptor: | (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase OXA-23 | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | Deposit date: | 2021-12-15 | Release date: | 2022-05-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation. Mbio, 13, 2022
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7RPG
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![BU of 7rpg by Molmil](/molmil-images/mine/7rpg) | X-ray crystal structure of OXA-24/40 K84D in complex with cefotaxime | Descriptor: | Beta-lactamase, CEFOTAXIME, C3' cleaved, ... | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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7RPF
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![BU of 7rpf by Molmil](/molmil-images/mine/7rpf) | X-ray crystal structure of OXA-24/40 in complex with doripenem | Descriptor: | (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid, (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid, BICARBONATE ION, ... | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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7RPE
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![BU of 7rpe by Molmil](/molmil-images/mine/7rpe) | X-ray crystal structure of OXA-24/40 in complex with ertapenem | Descriptor: | (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, BICARBONATE ION, Beta-lactamase, ... | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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7RPD
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![BU of 7rpd by Molmil](/molmil-images/mine/7rpd) | X-ray crystal structure of OXA-24/40 V130D in complex with ertapenem | Descriptor: | (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, BICARBONATE ION, Beta-lactamase, ... | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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7RPC
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![BU of 7rpc by Molmil](/molmil-images/mine/7rpc) | X-ray crystal structure of OXA-24/40 K84D in complex with ertapenem | Descriptor: | (1S,4R,5S,6S)-3-{[(3S,5S)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, BICARBONATE ION, Beta-lactamase, ... | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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7RPB
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![BU of 7rpb by Molmil](/molmil-images/mine/7rpb) | X-ray crystal structure of OXA-24/40 V130D in complex with meropenem | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, BICARBONATE ION, Beta-lactamase | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | Deposit date: | 2021-08-03 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. J.Biol.Chem., 298, 2022
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