6DE4
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![BU of 6de4 by Molmil](/molmil-images/mine/6de4) | Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylphenyl)but-3-yn-2-yl]-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid | Descriptor: | 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Hajian, B, Wright, D. | Deposit date: | 2018-05-11 | Release date: | 2018-05-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.411 Å) | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents. Cell Chem Biol, 26, 2019
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6DDS
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![BU of 6dds by Molmil](/molmil-images/mine/6dds) | Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid | Descriptor: | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid, ACETATE ION, Dihydrofolate reductase, ... | Authors: | Hajian, B, Wright, D, Scocchera, E. | Deposit date: | 2018-05-10 | Release date: | 2018-05-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents. Cell Chem Biol, 26, 2019
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6DDW
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![BU of 6ddw by Molmil](/molmil-images/mine/6ddw) | Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid | Descriptor: | Dihydrofolate reductase, GLYCEROL, N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid, ... | Authors: | Hajian, B, Scocchera, E, Wright, D. | Deposit date: | 2018-05-10 | Release date: | 2018-05-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents. Cell Chem Biol, 26, 2019
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5JA3
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![BU of 5ja3 by Molmil](/molmil-images/mine/5ja3) | Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta- NADPH and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-b iphenyl]-4-carboxylic acid (UCP1106) | Descriptor: | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Hajian, B, Anderson, A.C. | Deposit date: | 2016-04-11 | Release date: | 2016-08-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.814 Å) | Cite: | Propargyl-Linked Antifolates Are Potent Inhibitors of Drug-Sensitive and Drug-Resistant Mycobacterium tuberculosis. Plos One, 11, 2016
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6DDP
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![BU of 6ddp by Molmil](/molmil-images/mine/6ddp) | Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid | Descriptor: | 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Hajian, B, Wright, D. | Deposit date: | 2018-05-10 | Release date: | 2018-05-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents. Cell Chem Biol, 26, 2019
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6DE5
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![BU of 6de5 by Molmil](/molmil-images/mine/6de5) | |
7UMW
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![BU of 7umw by Molmil](/molmil-images/mine/7umw) | Crystal structure of E. Coli FabI in complex with NAD and Fabimycin ((S,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide) | Descriptor: | (2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH] FabI, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Hajian, B. | Deposit date: | 2022-04-08 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci., 8, 2022
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7T7A
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![BU of 7t7a by Molmil](/molmil-images/mine/7t7a) | Crystal Structure of Human SHOC2: A Leucine-Rich Repeat Protein | Descriptor: | Leucine-rich repeat protein SHOC-2, MAGNESIUM ION, NITRATE ION | Authors: | Hajian, B, Lemke, C, Kwon, J, Bian, Y, Fuller, C, Aguirre, J. | Deposit date: | 2021-12-14 | Release date: | 2022-05-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structure-function analysis of the SHOC2-MRAS-PP1C holophosphatase complex. Nature, 609, 2022
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7UMX
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![BU of 7umx by Molmil](/molmil-images/mine/7umx) | Crystal structure of Acinetobacter baumannii FabI in complex with NAD and (R,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide | Descriptor: | (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Hajian, B. | Deposit date: | 2022-04-08 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci., 8, 2022
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7UM8
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![BU of 7um8 by Molmil](/molmil-images/mine/7um8) | Crystal structure of E. Coli FabI in complex with NAD and (R,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide | Descriptor: | (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH] FabI, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Hajian, B. | Deposit date: | 2022-04-06 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci., 8, 2022
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7UMY
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![BU of 7umy by Molmil](/molmil-images/mine/7umy) | Crystal structure of Acinetobacter baumannii FabI in complex with NAD and Fabimycin ((S,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide) | Descriptor: | (2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Hajian, B. | Deposit date: | 2022-04-08 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci., 8, 2022
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7UPI
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![BU of 7upi by Molmil](/molmil-images/mine/7upi) | Cryo-EM structure of SHOC2-PP1c-MRAS holophosphatase complex | Descriptor: | CHLORIDE ION, GUANOSINE-5'-TRIPHOSPHATE, Leucine-rich repeat protein SHOC-2, ... | Authors: | Fuller, J.R, Hajian, B, Lemke, C, Kwon, J, Bian, Y, Aguirre, A. | Deposit date: | 2022-04-15 | Release date: | 2022-05-04 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (2.89 Å) | Cite: | Structure-function analysis of the SHOC2-MRAS-PP1C holophosphatase complex. Nature, 609, 2022
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5JG0
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![BU of 5jg0 by Molmil](/molmil-images/mine/5jg0) | Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH and UCP1191 | Descriptor: | 4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}benzoic acid, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Anderson, A.C, Reeve, S.M. | Deposit date: | 2016-04-19 | Release date: | 2017-04-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.879 Å) | Cite: | MRSA Isolates from United States Hospitals Carry dfrG and dfrK Resistance Genes and Succumb to Propargyl-Linked Antifolates. Cell Chem Biol, 23, 2016
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