7DYX
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![BU of 7dyx by Molmil](/molmil-images/mine/7dyx) | Human JMJD5 in complex with MN and 5-((2-cyclopropylbenzyl)amino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 5-((2-cyclopropylbenzyl)amino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, MANGANESE (II) ION | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
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7DYU
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![BU of 7dyu by Molmil](/molmil-images/mine/7dyu) | Human JMJD5 in complex with MN and 5-((4-phenylbutyl)amino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, ... | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
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7E6J
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![BU of 7e6j by Molmil](/molmil-images/mine/7e6j) | Aspartyl/Asparaginyl beta-hydroxylase (AspH) H725A in complex with Factor X peptide fragment (39mer-4Ser) | Descriptor: | Aspartyl/asparaginyl beta-hydroxylase, GLYCEROL, PROPANOIC ACID, ... | Authors: | Nakashima, Y, Brasnett, A, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-02-22 | Release date: | 2021-06-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Human Oxygenase Variants Employing a Single Protein Fe II Ligand Are Catalytically Active. Angew.Chem.Int.Ed.Engl., 60, 2021
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7DYV
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![BU of 7dyv by Molmil](/molmil-images/mine/7dyv) | Human JMJD5 in complex with MN and 5-(benzylamino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 5-(benzylamino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, MANGANESE (II) ION | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
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7DYW
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![BU of 7dyw by Molmil](/molmil-images/mine/7dyw) | Human JMJD5 in complex with MN and 5-((2-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 5-((2-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, MANGANESE (II) ION | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
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7DYT
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![BU of 7dyt by Molmil](/molmil-images/mine/7dyt) | Human JMJD5 in complex with MN and 5-((4-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid. | Descriptor: | 5-((4-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid, Bifunctional peptidase and arginyl-hydroxylase JMJD5, MANGANESE (II) ION | Authors: | Nakashima, Y, Brewitz, L, Schofield, C.J. | Deposit date: | 2021-01-23 | Release date: | 2022-02-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. J.Med.Chem., 66, 2023
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4OCT
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![BU of 4oct by Molmil](/molmil-images/mine/4oct) | Crystal structure of human ALKBH5 crystallized in the presence of Mn^{2+} and 2-oxoglutarate | Descriptor: | 2-OXOGLUTARIC ACID, MANGANESE (II) ION, RNA demethylase ALKBH5, ... | Authors: | Tempel, W, Chao, X, Liu, K, Dong, A, Cerovina, T, He, H, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2014-01-09 | Release date: | 2014-04-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structures of human ALKBH5 demethylase reveal a unique binding mode for specific single-stranded N6-methyladenosine RNA demethylation. J.Biol.Chem., 289, 2014
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6KGH
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![BU of 6kgh by Molmil](/molmil-images/mine/6kgh) | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis (apo-form) | Descriptor: | COBALT (II) ION, Penicillin-binding protein PbpB, SODIUM ION | Authors: | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | Deposit date: | 2019-07-11 | Release date: | 2020-03-11 | Method: | X-RAY DIFFRACTION (2.108 Å) | Cite: | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation. Mol.Pharmacol., 97, 2020
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6KGS
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![BU of 6kgs by Molmil](/molmil-images/mine/6kgs) | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis, complexed 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-dihydro-1H-pyrrole-2-carboxylic acid, COBALT (II) ION, Penicillin-binding protein PbpB | Authors: | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | Deposit date: | 2019-07-12 | Release date: | 2020-03-11 | Method: | X-RAY DIFFRACTION (2.309 Å) | Cite: | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation. Mol.Pharmacol., 97, 2020
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6KGW
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![BU of 6kgw by Molmil](/molmil-images/mine/6kgw) | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis, complexed with ampicillin | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, COBALT (II) ION, Penicillin-binding protein PbpB | Authors: | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | Deposit date: | 2019-07-12 | Release date: | 2020-03-11 | Method: | X-RAY DIFFRACTION (2.407 Å) | Cite: | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation. Mol.Pharmacol., 97, 2020
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8II0
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![BU of 8ii0 by Molmil](/molmil-images/mine/8ii0) | FACTOR INHIBITING HIF-1 ALPHA in complex with (5-(3-(3-chlorophenyl)isoxazol-5-yl)-3-hydroxypicolinoyl)glycine | Descriptor: | 2-[[5-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid, GLYCEROL, Hypoxia-inducible factor 1-alpha inhibitor, ... | Authors: | Nakashima, Y, Corner, T, Zhang, X, Schofield, C.J. | Deposit date: | 2023-02-24 | Release date: | 2024-02-28 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | A Small-Molecule Inhibitor of Factor Inhibiting HIF Binding to a Tyrosine-flip Pocket for the Treatment of Obesity. Angew.Chem.Int.Ed.Engl., 2024
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8IHZ
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![BU of 8ihz by Molmil](/molmil-images/mine/8ihz) | FACTOR INHIBITING HIF-1 ALPHA in complex with (5-(1-(3-(4-chlorophenyl)propyl)-1H-1,2,3-triazol-4-yl)-3-hydroxypicolinoyl)glycine | Descriptor: | 2-[[5-[1-[3-(4-chlorophenyl)propyl]-1,2,3-triazol-4-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ... | Authors: | Nakashima, Y, Corner, T, Zhang, X, Schofield, C.J. | Deposit date: | 2023-02-24 | Release date: | 2024-02-28 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | A Small-Molecule Inhibitor of Factor Inhibiting HIF Binding to a Tyrosine-flip Pocket for the Treatment of Obesity. Angew.Chem.Int.Ed.Engl., 2024
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5NDB
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![BU of 5ndb by Molmil](/molmil-images/mine/5ndb) | Crystal structure of metallo-beta-lactamase SPM-1 complexed with cyclobutanone inhibitor | Descriptor: | (1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-lactamase IMP-1, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2017-03-08 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Cyclobutanone Mimics of Intermediates in Metallo-beta-Lactamase Catalysis. Chemistry, 24, 2018
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5NDE
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![BU of 5nde by Molmil](/molmil-images/mine/5nde) | |
5NE3
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![BU of 5ne3 by Molmil](/molmil-images/mine/5ne3) | L2 class A serine-beta-lactamase complexed with avibactam | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase | Authors: | Hinchliffe, P, Calvopina, K, Spencer, J. | Deposit date: | 2017-03-09 | Release date: | 2017-09-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structural/mechanistic insights into the efficacy of nonclassical beta-lactamase inhibitors against extensively drug resistant Stenotrophomonas maltophilia clinical isolates. Mol. Microbiol., 106, 2017
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6QWB
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![BU of 6qwb by Molmil](/molmil-images/mine/6qwb) | Crystal structure of KPC-4 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 (1.04 Å) | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam. Antimicrob.Agents Chemother., 63, 2019
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6QWD
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![BU of 6qwd by Molmil](/molmil-images/mine/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
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![BU of 6qwa by Molmil](/molmil-images/mine/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
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![BU of 6qw8 by Molmil](/molmil-images/mine/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
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![BU of 6qwe by Molmil](/molmil-images/mine/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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6QWC
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![BU of 6qwc by Molmil](/molmil-images/mine/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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6QW7
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![BU of 6qw7 by Molmil](/molmil-images/mine/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
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![BU of 6qw9 by Molmil](/molmil-images/mine/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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7P6V
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![BU of 7p6v by Molmil](/molmil-images/mine/7p6v) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 3ag | Descriptor: | Bromodomain-containing protein 4, ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)-2,3,5,6-tetrafluorobenzamido)acetamido)acetate | Authors: | Chung, C. | Deposit date: | 2021-07-18 | Release date: | 2021-10-06 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | One-Step Synthesis of Photoaffinity Probes for Live-Cell MS-Based Proteomics. Chemistry, 27, 2021
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7P6Y
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![BU of 7p6y by Molmil](/molmil-images/mine/7p6y) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 5ef | Descriptor: | 4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2021-07-18 | Release date: | 2021-10-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.881 Å) | Cite: | One-Step Synthesis of Photoaffinity Probes for Live-Cell MS-Based Proteomics. Chemistry, 27, 2021
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