8AE7
| The strucuture of Compound 15 bound to CK2alpha | Descriptor: | 2-[5,6-bis(bromanyl)-1H-indazol-3-yl]ethanenitrile, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Brear, P, De Fusco, C, Atkinson, E, Frances, N, Iegre, J, Venkitaraman, A, Hyvonen, M, Spring, D. | Deposit date: | 2022-07-12 | Release date: | 2023-03-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
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4X5D
| Anthranilate phosphoribosyltransferase variant R193A from Mycobacterium tuberculosis with anthranilate bound | Descriptor: | 2-AMINOBENZOIC ACID, Anthranilate phosphoribosyltransferase, GLYCEROL, ... | Authors: | Cookson, T.V.M, Parker, E.J, Lott, J.S. | Deposit date: | 2014-12-05 | Release date: | 2015-09-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of Mycobacterium tuberculosis Anthranilate Phosphoribosyltransferase Variants Reveal the Conformational Changes That Facilitate Delivery of the Substrate to the Active Site. Biochemistry, 54, 2015
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4X49
| Crystal structure of the intramolecular trans-sialidase from Ruminococcus gnavus in complex with oseltamivir carboxylate | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, ACETYL GROUP, Anhydrosialidase, ... | Authors: | Owen, C.D, Tailford, L.E, Taylor, G.L, Juge, N. | Deposit date: | 2014-12-02 | Release date: | 2015-07-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Discovery of intramolecular trans-sialidases in human gut microbiota suggests novel mechanisms of mucosal adaptation. Nat Commun, 6, 2015
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4X5B
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4HKH
| Structure of the Hcp1 protein from E. coli EAEC 042 pathovar, mutants N93W-S158W | Descriptor: | Putative type VI secretion protein, SULFATE ION | Authors: | Douzi, B, Spinelli, S, Derrez, E, Blangy, S, Brunet, Y.R, Cascales, E, Cambillau, C. | Deposit date: | 2012-10-15 | Release date: | 2013-12-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structure of the Hcp1 protein from E. coli EAEC 042 pathovar, mutants N93W-S158W To be Published
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6XJ1
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8AEM
| Structure of Compound 13 bound to CK2alpha | Descriptor: | 2-(5-chloranyl-1H-indol-3-yl)ethanenitrile, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Brear, P, Fusco, C, Atkinson, E, Iegre, J, Francis-Newton, N, Venkotaraman, A, Spring, D, Hyvonen, M. | Deposit date: | 2022-07-13 | Release date: | 2023-03-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
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5LGX
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4XAY
| Cycles of destabilization and repair underlie evolutionary transitions in enzymes | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-R8, ... | Authors: | Jackson, C.J, Campbell, E, Kaltenbach, M, Tokuriki, N. | Deposit date: | 2014-12-16 | Release date: | 2015-12-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | The role of protein dynamics in the evolution of new enzyme function. Nat.Chem.Biol., 12, 2016
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6E1O
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6P3S
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7BL7
| Crystal structure of UMPK from M. tuberculosis in complex with UDP and UTP (P21212 form) | Descriptor: | URIDINE 5'-TRIPHOSPHATE, URIDINE-5'-DIPHOSPHATE, Uridylate kinase | Authors: | Walter, P, Labesse, G, Haouz, A, Mechaly, A.E, Munier-Lehmann, H. | Deposit date: | 2021-01-18 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.33 Å) | Cite: | Structural basis for the allosteric inhibition of UMP kinase from Gram-positive bacteria, a promising antibacterial target. Febs J., 289, 2022
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8FAO
| Bile Salt Hydrolase B from Lactobacillus gasseri with covalent inhibitor bound | Descriptor: | (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name), Choloylglycine hydrolase, NICKEL (II) ION | Authors: | Grundy, M.K, Walker, M.E, Redinbo, M.R. | Deposit date: | 2022-11-28 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structural diversity of bile salt hydrolases reveals rationale for substrate selectivity To Be Published
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6E0H
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7XXL
| RBD in complex with Fab14 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab14 heavy chain, Fab14 light chain, ... | Authors: | Lin, J.Q, Tan, Y.J.E, Wu, B, Lescar, J. | Deposit date: | 2022-05-30 | Release date: | 2022-09-14 | Last modified: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (7.3 Å) | Cite: | Engineering SARS-CoV-2 specific cocktail antibodies into a bispecific format improves neutralizing potency and breadth. Nat Commun, 13, 2022
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6XHN
| Covalent complex of SARS-CoV main protease with 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | Descriptor: | (3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate, 1,2-ETHANEDIOL, 3C-like proteinase | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | Deposit date: | 2020-06-19 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.377 Å) | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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6DZV
| Wild type human serotonin transporter in complex with 15B8 Fab bound to ibogaine in occluded conformation | Descriptor: | (5beta)-12-methoxyibogamine, 15B8 antibody heavy chain, 15B8 antibody light chain, ... | Authors: | Coleman, J.A, Yang, D, Gouaux, E. | Deposit date: | 2018-07-05 | Release date: | 2019-04-24 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Serotonin transporter-ibogaine complexes illuminate mechanisms of inhibition and transport. Nature, 569, 2019
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2GGN
| Conformational mobility in the active site of a heme peroxidase | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, SODIUM ION, SULFATE ION, ... | Authors: | Badyal, S.K, Joyce, M.G, Sharp, K.H, Raven, E.L, Moody, P.C.E. | Deposit date: | 2006-03-24 | Release date: | 2006-06-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Conformational Mobility in the Active Site of a Heme Peroxidase. J.Biol.Chem., 281, 2006
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6P2E
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5LLP
| Crystal structure of human carbonic anhydrase isozyme XII with 3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | Descriptor: | 3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ZINC ION | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2016-07-28 | Release date: | 2017-08-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding. PeerJ, 6, 2018
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6P3R
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4XDK
| Crystal structure of human two pore domain potassium ion channel TREK2 (K2P10.1) in complex with norfluoxetine | Descriptor: | (3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine, (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | Authors: | Pike, A.C.W, Dong, Y.Y, Mackenzie, A, Mukhopadhyay, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Burgess-Brown, N.A, Carpenter, E.P, Structural Genomics Consortium (SGC) | Deposit date: | 2014-12-19 | Release date: | 2015-03-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | K2P channel gating mechanisms revealed by structures of TREK-2 and a complex with Prozac. Science, 347, 2015
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6DZZ
| Cryo-EM Structure of the wild-type human serotonin transporter in complex with ibogaine and 15B8 Fab in the inward conformation | Descriptor: | (5beta)-12-methoxyibogamine, 15B8 antibody heavy chain, 15B8 antibody light chain, ... | Authors: | Yang, D, Coleman, J.A, Gouaux, E. | Deposit date: | 2018-07-05 | Release date: | 2019-04-24 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Serotonin transporter-ibogaine complexes illuminate mechanisms of inhibition and transport. Nature, 569, 2019
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5LYK
| CRYSTAL STRUCTURE OF INTRACELLULAR B30.2 DOMAIN OF BTN3A1 BOUND TO CITRATE | Descriptor: | 1,2-ETHANEDIOL, Butyrophilin subfamily 3 member A1, CITRATE ANION | Authors: | Mohammed, F, Baker, A.T, Salim, M, Willcox, B.E. | Deposit date: | 2016-09-28 | Release date: | 2017-09-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | BTN3A1 Discriminates gamma delta T Cell Phosphoantigens from Nonantigenic Small Molecules via a Conformational Sensor in Its B30.2 Domain. ACS Chem. Biol., 12, 2017
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5LSL
| Crystal structure of yeast Hsh49p in complex with Cus1p binding domain. | Descriptor: | Cold sensitive U2 snRNA suppressor 1, Protein HSH49 | Authors: | van Roon, A.M, Obayashi, E, Sposito, B, Oubridge, C, Nagai, K. | Deposit date: | 2016-09-02 | Release date: | 2017-04-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal structure of U2 snRNP SF3b components: Hsh49p in complex with Cus1p-binding domain. RNA, 23, 2017
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