6BFA
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![BU of 6bfa by Molmil](/molmil-images/mine/6bfa) | Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1553 | Descriptor: | 1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol, Calmodulin-domain protein kinase 1 | Authors: | Merritt, E.A. | Deposit date: | 2017-10-26 | Release date: | 2017-12-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis. J. Med. Chem., 59, 2016
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6MVG
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6NZG
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![BU of 6nzg by Molmil](/molmil-images/mine/6nzg) | Bacteroides uniformis beta-glucuronidase 2 covalently bound to cyclophellitol-6-carboxylate aziridine | Descriptor: | (1S,2R,3S,4S,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid, Beta-galactosidase, CALCIUM ION, ... | Authors: | Pellock, S.J, Jariwala, P.B, Redinbo, M.R. | Deposit date: | 2019-02-13 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Discovering the Microbial Enzymes Driving Drug Toxicity with Activity-Based Protein Profiling. Acs Chem.Biol., 15, 2020
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7R7N
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7R6W
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![BU of 7r6w by Molmil](/molmil-images/mine/7r6w) | SARS-CoV-2 spike receptor-binding domain (RBD) in complex with S2X35 Fab and S309 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Snell, G, Czudnochowski, N, Hernandez, P, Nix, J.C, Croll, T.I, Corti, D, Cameroni, E, Pinto, D, Beltramello, M. | Deposit date: | 2021-06-23 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | SARS-CoV-2 RBD antibodies that maximize breadth and resistance to escape. Nature, 597, 2021
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7R6X
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![BU of 7r6x by Molmil](/molmil-images/mine/7r6x) | SARS-CoV-2 spike receptor-binding domain (RBD) in complex with S2E12 Fab, S309 Fab, and S304 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Monoclonal antibody S2E12 Fab heavy chain, ... | Authors: | Snell, G, Czudnochowski, N, Croll, T.I, Nix, J.C, Corti, D, Cameroni, E, Pinto, D, Beltramello, M. | Deposit date: | 2021-06-23 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | SARS-CoV-2 RBD antibodies that maximize breadth and resistance to escape. Nature, 597, 2021
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7R6P
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1IVD
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![BU of 1ivd by Molmil](/molmil-images/mine/1ivd) | STRUCTURES OF AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID, CALCIUM ION, ... | Authors: | Jedrzejas, M.J, Luo, M. | Deposit date: | 1994-12-12 | Release date: | 1995-03-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of aromatic inhibitors of influenza virus neuraminidase. Biochemistry, 34, 1995
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1IVE
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![BU of 1ive by Molmil](/molmil-images/mine/1ive) | STRUCTURES OF AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(ACETYLAMINO)-3-AMINO BENZOIC ACID, ... | Authors: | Jedrzejas, M.J, Luo, M. | Deposit date: | 1994-12-12 | Release date: | 1995-03-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structures of aromatic inhibitors of influenza virus neuraminidase. Biochemistry, 34, 1995
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1IVC
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![BU of 1ivc by Molmil](/molmil-images/mine/1ivc) | STRUCTURES OF AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID, CALCIUM ION, ... | Authors: | Jedrzejas, M.J, Luo, M. | Deposit date: | 1994-12-12 | Release date: | 1995-03-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structures of aromatic inhibitors of influenza virus neuraminidase. Biochemistry, 34, 1995
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1KXI
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![BU of 1kxi by Molmil](/molmil-images/mine/1kxi) | STRUCTURE OF CYTOTOXIN HOMOLOG PRECURSOR | Descriptor: | CARDIOTOXIN V | Authors: | Sun, Y.-J, Wu, W.-G, Chiang, C.-M, Hsin, A.-Y, Hsiao, C.-D. | Deposit date: | 1996-08-29 | Release date: | 1997-04-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Crystal structure of cardiotoxin V from Taiwan cobra venom: pH-dependent conformational change and a novel membrane-binding motif identified in the three-finger loops of P-type cardiotoxin. Biochemistry, 36, 1997
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7P58
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![BU of 7p58 by Molmil](/molmil-images/mine/7p58) | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.886 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5E
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![BU of 7p5e by Molmil](/molmil-images/mine/7p5e) | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Davies, T.G, Cleasby, A. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.874 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5P
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![BU of 7p5p by Molmil](/molmil-images/mine/7p5p) | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5I
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![BU of 7p5i by Molmil](/molmil-images/mine/7p5i) | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Davies, T.G, Cleasby, A. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5F
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![BU of 7p5f by Molmil](/molmil-images/mine/7p5f) | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5N
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![BU of 7p5n by Molmil](/molmil-images/mine/7p5n) | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5K
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![BU of 7p5k by Molmil](/molmil-images/mine/7p5k) | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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1NNC
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8FZC
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8GER
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![BU of 8ger by Molmil](/molmil-images/mine/8ger) | E. eligens beta-glucuronidase bound to norquetiapine-glucuronide | Descriptor: | 11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine, Beta-glucuronidase | Authors: | Simpson, J.B, Lietzan, A.D, Redinbo, M.R. | Deposit date: | 2023-03-07 | Release date: | 2024-03-20 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Gut microbial beta-glucuronidases influence endobiotic homeostasis and are modulated by diverse therapeutics. Cell Host Microbe, 32, 2024
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8GEO
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![BU of 8geo by Molmil](/molmil-images/mine/8geo) | E. eligens beta-glucuronidase bound to 3-OH-desloratidine-glucuronide | Descriptor: | 8-chloro-11-(1-beta-D-glucopyranuronosylpiperidin-4-ylidene)-3-hydroxy-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine, Beta-glucuronidase, GLYCEROL | Authors: | Simpson, J.B, Redinbo, M.R. | Deposit date: | 2023-03-07 | Release date: | 2024-03-20 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Gut microbial beta-glucuronidases influence endobiotic homeostasis and are modulated by diverse therapeutics. Cell Host Microbe, 32, 2024
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8GET
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![BU of 8get by Molmil](/molmil-images/mine/8get) | R. hominis 2 beta-glucuronidase bound to norquetiapine-glucuronide | Descriptor: | 11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | Authors: | Simpson, J.B, Redinbo, M.R. | Deposit date: | 2023-03-07 | Release date: | 2024-03-20 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Gut microbial beta-glucuronidases influence endobiotic homeostasis and are modulated by diverse therapeutics. Cell Host Microbe, 32, 2024
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1PBF
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![BU of 1pbf by Molmil](/molmil-images/mine/1pbf) | CRYSTAL STRUCTURES OF WILD-TYPE P-HYDROXYBENZOATE HYDROXYLASE COMPLEXED WITH 4-AMINOBENZOATE, 2,4-DIHYDROXYBENZOATE AND 2-HYDROXY-4-AMINOBENZOATE AND OF THE TRY222ALA MUTANT, COMPLEXED WITH 2-HYDROXY-4-AMINOBENZOATE. EVIDENCE FOR A PROTON CHANNEL AND A NEW BINDING MODE OF THE FLAVIN RING | Descriptor: | 2-HYDROXY-4-AMINOBENZOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE | Authors: | Schreuder, H.A, Van Der Bolt, F.J.T, Van Berkel, W.J.H. | Deposit date: | 1994-07-06 | Release date: | 1994-09-30 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structures of wild-type p-hydroxybenzoate hydroxylase complexed with 4-aminobenzoate,2,4-dihydroxybenzoate, and 2-hydroxy-4-aminobenzoate and of the Tyr222Ala mutant complexed with 2-hydroxy-4-aminobenzoate. Evidence for a proton channel and a new binding mode of the flavin ring Biochemistry, 33, 1994
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1PBC
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![BU of 1pbc by Molmil](/molmil-images/mine/1pbc) | CRYSTAL STRUCTURES OF WILD-TYPE P-HYDROXYBENZOATE HYDROXYLASE COMPLEXED WITH 4-AMINOBENZOATE, 2,4-DIHYDROXYBENZOATE AND 2-HYDROXY-4-AMINOBENZOATE AND OF THE TRY222ALA MUTANT, COMPLEXED WITH 2-HYDROXY-4-AMINOBENZOATE. EVIDENCE FOR A PROTON CHANNEL AND A NEW BINDING MODE OF THE FLAVIN RING | Descriptor: | 2-HYDROXY-4-AMINOBENZOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE | Authors: | Schreuder, H.A, Van Der Bolt, F.J.T, Van Berkel, W.J.H. | Deposit date: | 1994-07-06 | Release date: | 1994-09-30 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structures of wild-type p-hydroxybenzoate hydroxylase complexed with 4-aminobenzoate,2,4-dihydroxybenzoate, and 2-hydroxy-4-aminobenzoate and of the Tyr222Ala mutant complexed with 2-hydroxy-4-aminobenzoate. Evidence for a proton channel and a new binding mode of the flavin ring Biochemistry, 33, 1994
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