5USS
 
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7QEI
 | | Structure of human MTHFD2L in complex with TH7299 | | Descriptor: | (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, Probable bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase 2 | | Authors: | Gustafsson, R, Scaletti, E.R, Stenmark, P. | | Deposit date: | 2021-12-03 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The First Structure of Human MTHFD2L and Its Implications for the Development of Isoform-Selective Inhibitors.
Chemmedchem, 17, 2022
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7UP2
 | | NDM1-inhibitor co-structure | | Descriptor: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | Authors: | Scapin, G, Fischmann, T.O. | | Deposit date: | 2022-04-14 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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8PO7
 | | Structure of Escherichia coli HrpA in complex with ADP and dinucleotide dCdC | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent RNA helicase HrpA, DNA (5'-D(P*CP*C)-3'), ... | | Authors: | Xin, B.G, Yuan, L.G, Zhang, L.L, Xie, S.M, Liu, N.N, Ai, X, Li, H.H, Rety, S, Xi, X.G. | | Deposit date: | 2023-07-03 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structural insights into the N-terminal APHB domain of HrpA: mediating canonical and i-motif recognition.
Nucleic Acids Res., 52, 2024
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5JSL
 | | The L16F mutant of cytochrome c prime from Alcaligenes xylosoxidans: Ferrous form | | Descriptor: | ASCORBIC ACID, Cytochrome c', HEME C, ... | | Authors: | Kekilli, D, Strange, R.W, Hough, M.A. | | Deposit date: | 2016-05-08 | | Release date: | 2017-03-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Engineering proximal vs. distal heme-NO coordination via dinitrosyl dynamics: implications for NO sensor design.
Chem Sci, 8, 2017
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8BJK
 | | X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with an inhibitor CPD11352 | | Descriptor: | Histone deacetylase 6, POTASSIUM ION, ZINC ION, ... | | Authors: | Barinka, C, Motlova, L, Pavlicek, J. | | Deposit date: | 2022-11-04 | | Release date: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Comprehensive Mechanistic View of the Hydrolysis of Oxadiazole-Based Inhibitors by Histone Deacetylase 6 (HDAC6).
Acs Chem.Biol., 18, 2023
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7P1L
 | | The MARK3 Kinase Domain Bound To AA-CS-1-008 | | Descriptor: | 1,2-ETHANEDIOL, 5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine, MAP/microtubule affinity-regulating kinase 3 | | Authors: | Dederer, V, Preuss, F, Chatterjee, D, Vlassova, A, Mathea, S, Axtman, A, Knapp, S. | | Deposit date: | 2021-07-01 | | Release date: | 2021-07-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Identification of Pyrimidine-Based Lead Compounds for Understudied Kinases Implicated in Driving Neurodegeneration.
J.Med.Chem., 65, 2022
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8BK6
 | | A truncated structure of LpMIP with bound inhibitor JK095. | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, Peptidyl-prolyl cis-trans isomerase | | Authors: | Whittaker, J.J, Guskov, A, Hellmich, A.U, Goretzki, B. | | Deposit date: | 2022-11-08 | | Release date: | 2023-09-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.263 Å) | | Cite: | Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding.
Int.J.Biol.Macromol., 252, 2023
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8PO6
 | | Structure of Escherichia coli HrpA apo form | | Descriptor: | ATP-dependent RNA helicase HrpA, PHOSPHATE ION | | Authors: | Xin, B.G, Yuan, L.G, Zhang, L.L, Xie, S.M, Liu, N.N, Ai, X, Li, H.H, Rety, S, Xi, X.G. | | Deposit date: | 2023-07-03 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Structural insights into the N-terminal APHB domain of HrpA: mediating canonical and i-motif recognition.
Nucleic Acids Res., 52, 2024
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5UY6
 | | Crystal Structure of the Human CAMKK2B | | Descriptor: | 2-cyclopentyl-4-(5-phenylfuro[2,3-b]pyridin-3-yl)benzoic acid, Calcium/calmodulin-dependent protein kinase kinase 2 | | Authors: | Counago, R.M, Dewry, D, Bountra, C, Arruda, P, Edwards, A.M, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-02-23 | | Release date: | 2017-03-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of the Human CAMKK2B
To Be Published
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7QHN
 | | CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM Mycobacterium tuberculosis COMPLEXED WITH L-LYSINE and an inhibitor | | Descriptor: | 6-azanyl-2-cyclohexyl-4-fluoranyl-1~{H}-pyrrolo[3,4-c]pyridin-3-one, LYSINE, Lysine--tRNA ligase 1 | | Authors: | Dawson, A, Robinson, D.A, Tamjar, J, Wyatt, P, Green, S. | | Deposit date: | 2021-12-13 | | Release date: | 2022-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Lysyl-tRNA synthetase, a target for urgently needed M. tuberculosis drugs.
Nat Commun, 13, 2022
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8BT9
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8PMA
 | | Crystal structure of human V30M transthyretin in complex with PITB (Pharmacokinetically Improved TTR Binder) | | Descriptor: | (3-fluoranyl-5-oxidanyl-phenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone, Transthyretin | | Authors: | Varejao, N, Pinheiro, F, Pallares, I, Ventura, S, Reverter, D. | | Deposit date: | 2023-06-28 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | PITB: A high affinity transthyretin aggregation inhibitor with optimal pharmacokinetic properties.
Eur.J.Med.Chem., 261, 2023
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7QEA
 | | Crystal structure of fluorescein-di-Beta-D-glucuronide bound to a mutant of SN243 (D415A) | | Descriptor: | (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid, ACETATE ION, SN243, ... | | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | | Deposit date: | 2021-12-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase.
Nat.Chem.Biol., 18, 2022
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6NEO
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7QNJ
 | | CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT F254I COMPLEXED WITH FE, NAD+, AND GLYCEROL | | Descriptor: | FE (III) ION, GLYCEROL, Lactaldehyde reductase, ... | | Authors: | Sridhar, S, Kiema, T.R, Wierenga, R.K, Widersten, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structures of lactaldehyde reductase, FucO, link enzyme activity to hydrogen bond networks and conformational dynamics.
Febs J., 290, 2023
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5UTQ
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8B69
 | | Heterotetramer of K-Ras4B(G12V) and Rgl2(RBD) | | Descriptor: | Isoform 2B of GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Tariq, M, Fairall, L, Romartinez-Alonso, B, Dominguez, C, Schwabe, J.W.R, Tanaka, K. | | Deposit date: | 2022-09-26 | | Release date: | 2023-08-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | Structural insights into the complex of oncogenic KRas4B G12V and Rgl2, a RalA/B activator.
Life Sci Alliance, 7, 2024
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5UU2
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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 | | 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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5DX8
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6NOQ
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8B5K
 | | Structure of haloalkane dehalogenase DmmarA from Mycobacterium marinum at pH 6.5 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, ... | | Authors: | Snajdarova, K, Marek, M. | | Deposit date: | 2022-09-23 | | Release date: | 2023-08-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.849 Å) | | Cite: | Atypical homodimerization revealed by the structure of the (S)-enantioselective haloalkane dehalogenase DmmarA from Mycobacterium marinum.
Acta Crystallogr D Struct Biol, 79, 2023
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5JTB
 | | Crystal structure of the chimeric protein of A2aAR-BRIL with bound iodide ions | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, ... | | Authors: | Melnikov, I, Polovinkin, V, Shevtsov, M, Borshchevskiy, V, Cherezov, V, Popov, A, Gordeliy, V. | | Deposit date: | 2016-05-09 | | Release date: | 2017-05-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Fast iodide-SAD phasing for high-throughput membrane protein structure determination.
Sci Adv, 3, 2017
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6NP8
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