7TSI
 
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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7TSN
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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5CX9
 | | Crystal structure of CK2alpha with (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoate bound | | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, PHOSPHATE ION, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | | Deposit date: | 2015-07-28 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.732 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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8PEC
 | | OXA-48_Q5-CAZ. Epistasis Arises from Shifting the Rate-Limiting Step during Enzyme Evolution | | Descriptor: | 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium, Beta-lactamase, CHLORIDE ION | | Authors: | Leiros, H.-K.S, Frohlich, C. | | Deposit date: | 2023-06-13 | | Release date: | 2024-02-14 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Epistasis arises from shifting the rate-limiting step during enzyme evolution of a beta-lactamase.
Nat Catal, 7, 2024
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8W6Z
 | | Substrate-bound crystal structure of a P450 enzyme DmlH that catalyze intramolecular phenol coupling in the biosynthesis of cihanmycins | | Descriptor: | (E)-3-[2-[(2R,3S)-3-[(1R)-1-aminocarbonyloxypropyl]oxiran-2-yl]phenyl]prop-2-enoic acid, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Fang, C, Zhang, L, Zhu, Y, Zhang, C. | | Deposit date: | 2023-08-30 | | Release date: | 2024-06-12 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Substrate-bound crystal structure of a P450 enzyme DmlH that catalyze intramolecular phenol coupling in the biosynthesis of cihanmycins
To Be Published
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7Q2M
 | | Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with but-3-yn-2-amine hydrochloride | | Descriptor: | (2S)-but-3-yn-2-amine, Cholinephosphate cytidylyltransferase | | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.F. | | Deposit date: | 2021-10-25 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors.
To Be Published
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7PZX
 | | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | | Descriptor: | (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-2-hydroxy-1-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | | Deposit date: | 2021-10-13 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
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7TSG
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(dimethylamino)propyl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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7PCU
 | | Crystal structure of YTHDF1 YTH domain in complex with ebselen | | Descriptor: | N-phenyl-2-selanylbenzamide, YTH domain-containing family protein 1 | | Authors: | Dalle Vedove, A, Cazzanelli, G, Quattrone, A, Provenzani, A, Lolli, G. | | Deposit date: | 2021-08-04 | | Release date: | 2022-12-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Small-Molecule Ebselen Binds to YTHDF Proteins Interfering with the Recognition of N 6 -Methyladenosine-Modified RNAs.
Acs Pharmacol Transl Sci, 5, 2022
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7TSO
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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8W33
 | | Structure of McrD (methyl-coenzyme M reductase operon protein D) from Methanomassiliicoccus luminyensis | | Descriptor: | GLYCEROL, McrD (methyl-coenzyme M reductase operon protein D) | | Authors: | Sutherland-Smith, A.J, Carbone, V, Schofield, L.R, Ronimus, R.S. | | Deposit date: | 2024-02-21 | | Release date: | 2024-07-03 | | Last modified: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The crystal structure of methanogen McrD, a methyl-coenzyme M reductase-associated protein.
Febs Open Bio, 14, 2024
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8SWL
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5VMR
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7PV7
 | | Crystal structure of dimeric Porphyromonas gingivalis PorX, a type 9 secretion system response regulator. | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Schmitz, C.A, Madej, M, Potempa, J, Sola, M. | | Deposit date: | 2021-10-01 | | Release date: | 2022-12-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Response regulator PorX coordinates oligonucleotide signalling and gene expression to control the secretion of virulence factors.
Nucleic Acids Res., 50, 2022
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6NC9
 | | Lipid II flippase MurJ, outward-facing conformation | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Lipid II flippase MurJ, ... | | Authors: | Kuk, A.C.Y, Lee, S.-Y. | | Deposit date: | 2018-12-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Visualizing conformation transitions of the Lipid II flippase MurJ.
Nat Commun, 10, 2019
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8SHU
 | | Structure of mouse cGAS | | Descriptor: | Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Wu, S, Sohn, J. | | Deposit date: | 2023-04-14 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | The structural basis for 2'-5'/3'-5'-cGAMP synthesis by cGAS.
Nat Commun, 15, 2024
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7TNE
 | | Selenium-incorporated nitrogenase Fe protein (Av2-Se) from A. vinelandii (22 mM KSeCN) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Fe4-Se4 cluster, IRON/SULFUR CLUSTER, ... | | Authors: | Buscagan, T.M, Kaiser, J.T, Rees, D.C. | | Deposit date: | 2022-01-20 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Selenocyanate derived Se-incorporation into the Nitrogenase Fe protein cluster.
Elife, 11, 2022
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8PPW
 | | Structure of human PARK7 in complex with GK16S | | Descriptor: | (3~{S})-1-(iminomethyl)-~{N}-pent-4-ynyl-pyrrolidine-3-carboxamide, Parkinson disease protein 7 | | Authors: | Grethe, C, Gersch, M. | | Deposit date: | 2023-07-10 | | Release date: | 2024-01-31 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | N-Cyanopiperazines as Specific Covalent Inhibitors of the Deubiquitinating Enzyme UCHL1.
Angew.Chem.Int.Ed.Engl., 63, 2024
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5F83
 | | Imipenem complex of the GES-5 C69G mutant | | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2015-12-09 | | Release date: | 2016-09-07 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Role of the Conserved Disulfide Bridge in Class A Carbapenemases.
J.Biol.Chem., 291, 2016
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8SHK
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8VZQ
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-406 | | Descriptor: | (1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NICKEL (II) ION | | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2024-02-12 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7TQE
 | | Selenium-incorporated nitrogenase Fe protein (Av2-Se) from A. vinelandii (22 mM KSeCN) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Fe4-Se4 cluster, IRON/SULFUR CLUSTER, ... | | Authors: | Buscagan, T.M, Kaiser, J.T, Rees, D.C. | | Deposit date: | 2022-01-26 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Selenocyanate derived Se-incorporation into the Nitrogenase Fe protein cluster.
Elife, 11, 2022
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6NOI
 | | Crystal structure of Tsn15 in apo form | | Descriptor: | DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, TRIETHYLENE GLYCOL, ... | | Authors: | Little, R, Paiva, F.C.R, Dias, M.V.B, Leadlay, P. | | Deposit date: | 2019-01-16 | | Release date: | 2019-10-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Unexpected enzyme-catalysed [4+2] cycloaddition and rearrangement in polyether antibiotic biosynthesis
Nat Catal, 2019
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5G01
 | | An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C | | Descriptor: | CARBONIC ANHYDRASE 2, PSAMMAPLIN C, SODIUM ION, ... | | Authors: | Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2016-03-16 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C.
J.Med.Chem., 59, 2016
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6NOQ
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