6M07
 
 | | Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor | | Descriptor: | (2S)-2-[(E)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid, Platelet-activating factor acetylhydrolase | | Authors: | Hu, H.C, Xu, Y.C. | | Deposit date: | 2020-02-20 | | Release date: | 2020-12-30 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach.
J.Med.Chem., 63, 2020
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7QK0
 | | Crystal structure of human BCL6 BTB domain in complex with compound 12a | | Descriptor: | (2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one, 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, ... | | Authors: | Gunnell, E.A, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-12-17 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Improved Binding Affinity and Pharmacokinetics Enable Sustained Degradation of BCL6 In Vivo .
J.Med.Chem., 65, 2022
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8T62
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6M4V
 | | Crystal structure of MBP fused split FKBP in complex with rapamycin | | Descriptor: | GLYCEROL, Peptidyl-prolyl cis-trans isomerase FKBP1A, RAPAMYCIN IMMUNOSUPPRESSANT DRUG, ... | | Authors: | Kikuchi, M, Wu, D, Inoue, T, Umehara, T. | | Deposit date: | 2020-03-09 | | Release date: | 2020-08-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Rational design and implementation of a chemically inducible heterotrimerization system.
Nat.Methods, 17, 2020
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8EOO
 | | Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing human antibodies WRAIR-2063 and WRAIR-2151 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Spike protein S1, ... | | Authors: | Jensen, J.L, Sankhala, R.S, Joyce, M.G. | | Deposit date: | 2022-10-03 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Targeting the Spike Receptor Binding Domain Class V Cryptic Epitope by an Antibody with Pan-Sarbecovirus Activity.
J.Virol., 97, 2023
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7QFU
 | | Crystal Structure of AtlA catalytic domain from Enterococcus feacalis | | Descriptor: | GLYCEROL, Peptidoglycan hydrolase | | Authors: | Zamboni, V, Barelier, S, Dixon, R, Galley, N, Ghanem, A, Cahuzac, H, Salamaga, B, Davis, P.J, Mesnage, S, Vincent, F. | | Deposit date: | 2021-12-06 | | Release date: | 2022-09-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Molecular basis for substrate recognition and septum cleavage by AtlA, the major N-acetylglucosaminidase of Enterococcus faecalis.
J.Biol.Chem., 298, 2022
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6XU0
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6PBT
 | | Pseudopaline Dehydrogenase with (R)-Pseudopaline Soaked 2 hours | | Descriptor: | 1,2-ETHANEDIOL, N-[(3S)-3-amino-3-carboxypropyl]-L-histidine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | McFarlane, J.S, Lamb, A.L. | | Deposit date: | 2019-06-14 | | Release date: | 2019-10-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Staphylopine and pseudopaline dehydrogenase from bacterial pathogens catalyze reversible reactions and produce stereospecific metallophores.
J.Biol.Chem., 294, 2019
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6ZUE
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6XXO
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6XXP
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7ABX
 | | Perdeuterated E65Q-TIM complexed with 2-PHOSPHOGLYCOLIC ACID | | Descriptor: | 2-PHOSPHOGLYCOLIC ACID, Triosephosphate isomerase | | Authors: | Kelpsas, V, Caldararu, O, von Wachenfeldt, C, Oksanen, E. | | Deposit date: | 2020-09-09 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps.
Iucrj, 8, 2021
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6LOL
 | | The crystal structure of full length IpaH9.8 | | Descriptor: | E3 ubiquitin-protein ligase ipaH9.8 | | Authors: | Ye, Y, Huang, H. | | Deposit date: | 2020-01-06 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Substrate-binding destabilizes the hydrophobic cluster to relieve the autoinhibition of bacterial ubiquitin ligase IpaH9.8.
Commun Biol, 3, 2020
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6PJR
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6ZZJ
 | | Crystal structure of the catalytic domain of Corynebacterium glutamicum acetyltransferase AceF (E2p) in complex with oxidized CoA. | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex, OXIDIZED COENZYME A | | Authors: | Bruch, E.M, Lexa-Sapart, N, Bellinzoni, M. | | Deposit date: | 2020-08-04 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Actinobacteria challenge the paradigm: A unique protein architecture for a well-known, central metabolic complex.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6ZZM
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6PLI
 | | Crystal Structure of EcDsbA in a complex with purified oxadiazole 11 | | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-07-01 | | Release date: | 2020-05-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6ZZI
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6M06
 | | Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor | | Descriptor: | (2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid, Platelet-activating factor acetylhydrolase | | Authors: | Hu, H.C, Xu, Y.C. | | Deposit date: | 2020-02-20 | | Release date: | 2020-12-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach.
J.Med.Chem., 63, 2020
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6MBT
 | | Crystal structure of wild-type KRAS bound to GDP and Mg (Space group C2) | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Dharmaiah, S, Tran, T.H, Yan, W, Simanshu, D.K. | | Deposit date: | 2018-08-30 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structures of N-terminally processed KRAS provide insight into the role of N-acetylation.
Sci Rep, 9, 2019
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6M25
 | | Sirohydrochlorin nickelochelatase CfbA in P41 space group | | Descriptor: | Sirohydrochlorin cobaltochelatase | | Authors: | Fujishiro, T. | | Deposit date: | 2020-02-26 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The nickel-sirohydrochlorin formation mechanism of the ancestral class II chelatase CfbA in coenzyme F430 biosynthesis.
Chem Sci, 12, 2021
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6M27
 | | Sirohydrochlorin nickelochelatase CfbA in complex with Ni2+ | | Descriptor: | NICKEL (II) ION, Sirohydrochlorin cobaltochelatase | | Authors: | Fujishiro, T. | | Deposit date: | 2020-02-26 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The nickel-sirohydrochlorin formation mechanism of the ancestral class II chelatase CfbA in coenzyme F430 biosynthesis.
Chem Sci, 12, 2021
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6P9S
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 7 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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8EFJ
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8SBR
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