6RBX
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6R5D
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6R82
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6R4U
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6R6W
| Structure of recombinant human butyrylcholinesterase in complex with a fluorescent NBD-based probe | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Cholinesterase, ... | Authors: | Brazzolotto, X, Nachon, F, Knez, D, Gobec, S. | Deposit date: | 2019-03-28 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.474 Å) | Cite: | Development of potent reversible selective inhibitors of butyrylcholinesterase as fluorescent probes. J Enzyme Inhib Med Chem, 35, 2020
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6RBT
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6RC0
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6OMX
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6RR2
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6RFN
| Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1018 | Descriptor: | 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(3-methoxyphenyl)prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2019-04-15 | Release date: | 2019-07-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2). Bioorg.Med.Chem., 27, 2019
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6RV3
| Crystal structure of the human two pore domain potassium ion channel TASK-1 (K2P3.1) in a closed conformation with a bound inhibitor BAY 1000493 | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL HEMISUCCINATE, DECYL-BETA-D-MALTOPYRANOSIDE, ... | Authors: | Rodstrom, K.E.J, Pike, A.C.W, Zhang, W, Quigley, A, Speedman, D, Mukhopadhyay, S.M.M, Shrestha, L, Chalk, R, Venkaya, S, Bushell, S.R, Tessitore, A, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | Deposit date: | 2019-05-30 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A lower X-gate in TASK channels traps inhibitors within the vestibule. Nature, 582, 2020
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4I8X
| Crystal structure of rabbit LDHA in complex with AP27460 | Descriptor: | 6-phenylpyridine-3-carboxylic acid, L-lactate dehydrogenase A chain | Authors: | Zhou, T, Stephan, Z.G, Kohlmann, A, Li, F, Commodore, L, Greenfield, M.T, Zhu, X, Dalgarno, D.C. | Deposit date: | 2012-12-04 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors. J.Med.Chem., 56, 2013
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6S74
| Crystal structure of CARM1 in complex with inhibitor UM305 | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyrimidin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol, GLYCEROL, Histone-arginine methyltransferase CARM1 | Authors: | Gunnell, E.A, Muhsen, U, Dowden, J, Dreveny, I. | Deposit date: | 2019-07-04 | Release date: | 2020-03-04 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural and biochemical evaluation of bisubstrate inhibitors of protein arginine N-methyltransferases PRMT1 and CARM1 (PRMT4). Biochem.J., 477, 2020
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6S7U
| Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(1H-indol-3-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-06 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6RGD
| Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with an inhibitor | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]but-3-ynylamino]methyl]oxolane-3,4-diol, CITRIC ACID, NAD kinase 1 | Authors: | Gelin, M, Labesse, G. | Deposit date: | 2019-04-16 | Release date: | 2020-02-19 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | From Substrate to Fragments to Inhibitor ActiveIn VivoagainstStaphylococcus aureus. Acs Infect Dis., 6, 2020
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4I9N
| Crystal structure of rabbit LDHA in complex with AP28161 and AP28122 | Descriptor: | 6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid, 6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid, L-lactate dehydrogenase A chain | Authors: | Zhou, T, Kohlmann, A, Stephan, Z.G, Li, F, Commodore, L, Greenfield, M.T, Shakespeare, W.C, Zhu, X, Dalgarno, D.C. | Deposit date: | 2012-12-05 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors. J.Med.Chem., 56, 2013
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6RP5
| Crystal structure of monocarboxylated hemoglobin from the sub-Antarctic fish Eleginops maclovinus | Descriptor: | CARBON MONOXIDE, DITHIONITE, Hemoglobin subunit alpha 1, ... | Authors: | Balasco, N, Vitagliano, L, Merlino, A, Verde, C, Mazzarella, L, Vergara, A. | Deposit date: | 2019-05-13 | Release date: | 2019-12-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | The unique structural features of carbonmonoxy hemoglobin from the sub-Antarctic fish Eleginops maclovinus. Sci Rep, 9, 2019
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6RPX
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6RUA
| Structure of recombinant human butyrylcholinesterase in complex with a coumarin-based fluorescent probe linked to sulfonamide type inhibitor. | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Coquelle, N, Knez, D, Brus, B, Gobec, S, Colletier, J.P. | Deposit date: | 2019-05-27 | Release date: | 2020-01-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Development of potent reversible selective inhibitors of butyrylcholinesterase as fluorescent probes. J Enzyme Inhib Med Chem, 35, 2020
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4J5P
| Crystal Structure of a Covalently Bound alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to a Humanized Variant of Fatty Acid Amide Hydrolase | Descriptor: | (1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Otrubova, K, Brown, M, McCormick, M.S, Han, G.W, O'Neal, S.T, Cravatt, B.F, Stevens, R.C, Lichtman, A.H, Boger, D.L. | Deposit date: | 2013-02-08 | Release date: | 2013-05-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational design of Fatty Acid amide hydrolase inhibitors that act by covalently bonding to two active site residues. J.Am.Chem.Soc., 135, 2013
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8SP2
| Crystal structure of metformin hydrolase (MfmAB) from Pseudomonas mendocina sp. MET-2 apo form | Descriptor: | NICKEL (II) ION, metformin hydrolase subunit A, metformin hydrolase subunit B | Authors: | Tassoulas, L.J, Rankin, J.A, Elias, M.H, Wackett, L.P. | Deposit date: | 2023-05-01 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Dinickel enzyme evolved to metabolize the pharmaceutical metformin and its implications for wastewater and human microbiomes. Proc.Natl.Acad.Sci.USA, 121, 2024
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8SNF
| Crystal structure of metformin hydrolase (MfmAB) from Pseudomonas mendocina sp. MET-2 with Ni2+2 bound | Descriptor: | NICKEL (II) ION, metformin hydrolase subunit A, metformin hydrolase subunit B | Authors: | Tassoulas, L.J, Rankin, J.A, Elias, M.H, Wackett, L.P. | Deposit date: | 2023-04-27 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Dinickel enzyme evolved to metabolize the pharmaceutical metformin and its implications for wastewater and human microbiomes. Proc.Natl.Acad.Sci.USA, 121, 2024
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6Q6Q
| Human aldehyde oxidase SNP G1269R | Descriptor: | Aldehyde oxidase, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Mota, C, Coelho, C, Santos-Silva, T, Romao, M.J. | Deposit date: | 2018-12-11 | Release date: | 2019-05-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.10003781 Å) | Cite: | Human aldehyde oxidase (hAOX1): structure determination of the Moco-free form of the natural variant G1269R and biophysical studies of single nucleotide polymorphisms. Febs Open Bio, 9, 2019
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8SNK
| Crystal structure of metformin hydrolase (MfmAB) from Pseudomonas mendocina sp. MET-2 mutant (MfmA/D188N) | Descriptor: | ZINC ION, metformin hydrolase subunit A, metformin hydrolase subunit B | Authors: | Tassoulas, L.J, Rankin, J.A, Elias, M.H, Wackett, L.P. | Deposit date: | 2023-04-27 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Dinickel enzyme evolved to metabolize the pharmaceutical metformin and its implications for wastewater and human microbiomes. Proc.Natl.Acad.Sci.USA, 121, 2024
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4I9U
| Crystal structure of rabbit LDHA in complex with a fragment inhibitor AP26256 | Descriptor: | 6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid, L-lactate dehydrogenase A chain | Authors: | Zhou, T, Kohlmann, A, Stephan, Z.G, Commodore, L, Greenfield, M.T, Zhu, X, Dalgarno, D.C. | Deposit date: | 2012-12-05 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors. J.Med.Chem., 56, 2013
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