6GOA
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5DTK
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![BU of 5dtk by Molmil](/molmil-images/mine/5dtk) | Fragments bound to the OXA-48 beta-lactamase: Compound 17 | Descriptor: | 1,2-ETHANEDIOL, 3,5-di(pyridin-4-yl)benzoic acid, Beta-lactamase, ... | Authors: | Lund, B.A, Christopeit, T, Leiros, H.-K.S. | Deposit date: | 2015-09-18 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.60000241 Å) | Cite: | Screening and Design of Inhibitor Scaffolds for the Antibiotic Resistance Oxacillinase-48 (OXA-48) through Surface Plasmon Resonance Screening. J.Med.Chem., 59, 2016
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7ODA
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![BU of 7oda by Molmil](/molmil-images/mine/7oda) | OXA-48-like Beta-lactamase OXA-436 | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION | Authors: | Lund, B.A, Thomassen, A.M, Carlsen, T.J.W, Leiros, H.K.S. | Deposit date: | 2021-04-29 | Release date: | 2021-09-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.796 Å) | Cite: | Biochemical and biophysical characterization of the OXA-48-like carbapenemase OXA-436. Acta Crystallogr.,Sect.F, 77, 2021
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4Z84
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![BU of 4z84 by Molmil](/molmil-images/mine/4z84) | PKAB3 in complex with pyrrolidine inhibitor 34a | Descriptor: | 7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, METHANOL, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Lund, B.A, Alam, K.A, Engh, R.A. | Deposit date: | 2015-04-08 | Release date: | 2015-12-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.554 Å) | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic. Chemistry, 22, 2016
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4Z83
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![BU of 4z83 by Molmil](/molmil-images/mine/4z83) | PKAB3 in complex with pyrrolidine inhibitor 47a | Descriptor: | 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Lund, B.A, Alam, K.A, Engh, R.A. | Deposit date: | 2015-04-08 | Release date: | 2015-12-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic. Chemistry, 22, 2016
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5OE2
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![BU of 5oe2 by Molmil](/molmil-images/mine/5oe2) | CRYSTAL STRUCTURE OF THE BETA-LACTAMASE OXA-245 | Descriptor: | Beta-lactamase, CHLORIDE ION, SODIUM ION | Authors: | Lund, B.A, Leiros, H.K.S. | Deposit date: | 2017-07-07 | Release date: | 2017-08-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure, activity and thermostability investigations of OXA-163, OXA-181 and OXA-245 using biochemical analysis, crystal structures and differential scanning calorimetry analysis. Acta Crystallogr F Struct Biol Commun, 73, 2017
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5OE0
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![BU of 5oe0 by Molmil](/molmil-images/mine/5oe0) | CRYSTAL STRUCTURE OF THE BETA-LACTAMASE OXA-181 | Descriptor: | Beta-lactamase, CHLORIDE ION, SULFATE ION | Authors: | Lund, B.A, Carlsen, T.J.O, Leiros, H.K.S, Thomassen, A.M. | Deposit date: | 2017-07-07 | Release date: | 2017-08-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.0500083 Å) | Cite: | Structure, activity and thermostability investigations of OXA-163, OXA-181 and OXA-245 using biochemical analysis, crystal structures and differential scanning calorimetry analysis. Acta Crystallogr F Struct Biol Commun, 73, 2017
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5ODZ
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![BU of 5odz by Molmil](/molmil-images/mine/5odz) | CRYSTAL STRUCTURE OF THE BETA-LACTAMASE OXA-163 | Descriptor: | Beta-lactamase, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Lund, B.A, Carlsen, T.J.O, Leiros, H.K.S. | Deposit date: | 2017-07-07 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure, activity and thermostability investigations of OXA-163, OXA-181 and OXA-245 using biochemical analysis, crystal structures and differential scanning calorimetry analysis. Acta Crystallogr F Struct Biol Commun, 73, 2017
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5OFT
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7QLB
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![BU of 7qlb by Molmil](/molmil-images/mine/7qlb) | SMYD3 in complex with fragment FL06268 | Descriptor: | 1-methylimidazole-4-sulfonamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | Authors: | Lund, B.A, Cederfelt, D, Dobritzsch, D. | Deposit date: | 2021-12-20 | Release date: | 2023-03-29 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening Rsc Med Chem, 2024
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7QNU
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![BU of 7qnu by Molmil](/molmil-images/mine/7qnu) | SMYD3 in complex with fragment FL08619 | Descriptor: | BENZOYL-FORMIC ACID, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | Authors: | Lund, B.A, Cederfelt, D, Dobritzsch, D. | Deposit date: | 2021-12-22 | Release date: | 2023-04-05 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening Rsc Med Chem, 2024
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7QNR
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![BU of 7qnr by Molmil](/molmil-images/mine/7qnr) | SMYD3 in complex with fragment FL01791 | Descriptor: | 3-propan-2-yl-1,2,4-thiadiazol-5-amine, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | Authors: | Lund, B.A, Cederfelt, D, Dobritzsch, D. | Deposit date: | 2021-12-22 | Release date: | 2023-04-05 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening Rsc Med Chem, 2024
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7R1K
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![BU of 7r1k by Molmil](/molmil-images/mine/7r1k) | Phosphorylated Bacillus pumilus Lipase A | Descriptor: | DIETHYL PHOSPHONATE, Lipase, OXALOACETATE ION | Authors: | Lund, B.A. | Deposit date: | 2022-02-03 | Release date: | 2022-05-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure and Mechanism of a Cold-Adapted Bacterial Lipase Biochemistry, 61, 2022
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7R25
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![BU of 7r25 by Molmil](/molmil-images/mine/7r25) | Bacillus pumilus Lipase A | Descriptor: | CITRIC ACID, Lipase, PHOSPHATE ION, ... | Authors: | Lund, B.A. | Deposit date: | 2022-02-04 | Release date: | 2022-05-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (0.87 Å) | Cite: | Structure and Mechanism of a Cold-Adapted Bacterial Lipase Biochemistry, 61, 2022
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7R4B
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![BU of 7r4b by Molmil](/molmil-images/mine/7r4b) | The Bacillus pumilus chorismate mutase | Descriptor: | 1,2-ETHANEDIOL, Chorismate mutase AroH | Authors: | Lund, B.A. | Deposit date: | 2022-02-08 | Release date: | 2023-02-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | The Bacillus pumilus chorismate mutase To Be Published
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8OWO
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![BU of 8owo by Molmil](/molmil-images/mine/8owo) | SMYD3 in complex with fragment FL01507 | Descriptor: | 3-oxidanylbenzenecarbonitrile, GLYCEROL, Histone-lysine N-methyltransferase SMYD3, ... | Authors: | Lund, B.A, Cederfelt, D, Dobritzsch, D. | Deposit date: | 2023-04-28 | Release date: | 2023-08-30 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening. Rsc Med Chem, 15, 2024
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2WHZ
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![BU of 2whz by Molmil](/molmil-images/mine/2whz) | |
2WI0
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5DVA
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5DTT
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![BU of 5dtt by Molmil](/molmil-images/mine/5dtt) | Fragments bound to the OXA-48 beta-lactamase: Compound 3 | Descriptor: | 1,2-ETHANEDIOL, 3-(1,3-thiazol-2-yl)benzoic acid, Beta-lactamase, ... | Authors: | Lund, B.A, Christopeit, T, Leiros, H.-K.S. | Deposit date: | 2015-09-18 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.10000539 Å) | Cite: | Screening and Design of Inhibitor Scaffolds for the Antibiotic Resistance Oxacillinase-48 (OXA-48) through Surface Plasmon Resonance Screening. J.Med.Chem., 59, 2016
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5DTS
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5QAG
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![BU of 5qag by Molmil](/molmil-images/mine/5qag) | OXA-48 IN COMPLEX WITH COMPOUND 9a | Descriptor: | 1,2-ETHANEDIOL, 3-(2-methoxycarbonylphenyl)benzoic acid, Beta-lactamase, ... | Authors: | Lund, B.A, Leiros, H.K.S. | Deposit date: | 2017-07-11 | Release date: | 2018-01-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem, 145, 2018
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5QAW
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![BU of 5qaw by Molmil](/molmil-images/mine/5qaw) | OXA-48 IN COMPLEX WITH COMPOUND 27 | Descriptor: | 3-naphthalen-2-ylbenzoic acid, Beta-lactamase, CHLORIDE ION | Authors: | Lund, B.A, Leiros, H.K.S. | Deposit date: | 2017-07-11 | Release date: | 2018-01-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem, 145, 2018
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5QAI
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![BU of 5qai by Molmil](/molmil-images/mine/5qai) | OXA-48 IN COMPLEX WITH COMPOUND 12a | Descriptor: | 1,2-ETHANEDIOL, 3-(3-methylsulfonylphenyl)benzoic acid, Beta-lactamase, ... | Authors: | Lund, B.A, Leiros, H.K.S. | Deposit date: | 2017-07-11 | Release date: | 2018-01-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem, 145, 2018
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5QAX
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![BU of 5qax by Molmil](/molmil-images/mine/5qax) | OXA-48 IN COMPLEX WITH COMPOUND 28 | Descriptor: | 1,2-ETHANEDIOL, 3-quinolin-6-ylbenzoic acid, Beta-lactamase, ... | Authors: | Lund, B.A, Leiros, H.K.S. | Deposit date: | 2017-07-11 | Release date: | 2018-01-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem, 145, 2018
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