9FIH
 
 | | Crystal Structure of NuoEF variant P228R(NuoF) from Aquifex aeolicus bound to NADH under anoxic conditions after 10 min soaking | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Wohlwend, D, Friedrich, T, Goeppert-Asadollahpour, S. | | Deposit date: | 2024-05-29 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I).
Biochim Biophys Acta Bioenerg, 1865, 2024
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5JDU
 | | Crystal structure for human thrombin mutant D189A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | Authors: | Pozzi, N, Chen, Z, Di Cera, E. | | Deposit date: | 2016-04-17 | | Release date: | 2016-07-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Loop Electrostatics Asymmetry Modulates the Preexisting Conformational Equilibrium in Thrombin.
Biochemistry, 55, 2016
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6MVT
 | | Structure of a bacterial ALDH16 complexed with NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Aldehyde dehydrogenase, SODIUM ION | | Authors: | Tanner, J.J, Liu, L. | | Deposit date: | 2018-10-28 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Aldehyde Dehydrogenase 16 Reveals Trans-Hierarchical Structural Similarity and a New Dimer.
J. Mol. Biol., 431, 2019
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8C0I
 | | Structure of E. coli Class 2 L-asparaginase EcAIII, mutant M200L (acyl-enzyme intermediate) | | Descriptor: | CHLORIDE ION, Isoaspartyl peptidase subunit alpha, Isoaspartyl peptidase subunit beta, ... | | Authors: | Sciuk, A, Jaskolski, M, Loch, J.I. | | Deposit date: | 2022-12-16 | | Release date: | 2023-05-03 | | Last modified: | 2023-06-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The effects of nature-inspired amino acid substitutions on structural and biochemical properties of the E. coli L-asparaginase EcAIII.
Protein Sci., 32, 2023
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9FQH
 | | E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1) | | Descriptor: | 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | Accelerated Discovery of a Carbamate Scaffold Cbl-b Inhibitor using Generative Models and Structure-Based Drug Design
To be published
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9G34
 | | The HIV protease inhibitor darunavir binding to the active site of Cryphonectria parasitica endothiapepsin | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Falke, S, Senst, J.M, Guenther, S, Meents, A. | | Deposit date: | 2024-07-11 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The HIV protease inhibitor darunavir binding to the active site of Cryphonectria
parasitica endothiapepsin
To Be Published
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5XAS
 | | Structural insights into the elevator-like mechanism of the sodium/citrate symporter CitS | | Descriptor: | CITRATE ANION, Citrate-sodium symporter, SODIUM ION, ... | | Authors: | Jin, M.S, Kim, J.W, Kim, S, Kim, S, Lee, H, Lee, J.-O. | | Deposit date: | 2017-03-14 | | Release date: | 2017-06-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.47 Å) | | Cite: | Structural insights into the elevator-like mechanism of the sodium/citrate symporter CitS
Sci Rep, 7, 2017
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5X6S
 | | Acetyl xylan esterase from Aspergillus awamori | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylxylan esterase A, ... | | Authors: | Komiya, D, Koseki, T, Fushinobu, S. | | Deposit date: | 2017-02-23 | | Release date: | 2017-08-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure and Substrate Specificity Modification of Acetyl Xylan Esterase from Aspergillus luchuensis
Appl. Environ. Microbiol., 83, 2017
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8C23
 | | Structure of E. coli Class 2 L-asparaginase EcAIII, mutant M200T (monoclinic form M200T#m) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Sciuk, A, Ruszkowski, M, Jaskolski, M, Loch, J.I. | | Deposit date: | 2022-12-21 | | Release date: | 2023-05-03 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.842 Å) | | Cite: | The effects of nature-inspired amino acid substitutions on structural and biochemical properties of the E. coli L-asparaginase EcAIII.
Protein Sci., 32, 2023
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8C5D
 | | Glutathione transferase P1-1 from Mus musculus | | Descriptor: | CALCIUM ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Papageorgiou, A.C. | | Deposit date: | 2023-01-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Inhibition Analysis and High-Resolution Crystal Structure of Mus musculus Glutathione Transferase P1-1.
Biomolecules, 13, 2023
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4QTO
 | | 1.65 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) from Staphylococcus aureus with BME-modified Cys289 and PEG molecule in active site | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Betaine aldehyde dehydrogenase, ... | | Authors: | Halavaty, A.S, Minasov, G, Dubrovska, I, Winsor, J, Shuvalova, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-07-08 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural and functional analysis of betaine aldehyde dehydrogenase from Staphylococcus aureus.
Acta Crystallogr.,Sect.D, 71, 2015
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8C25
 | | purine nucleoside phosphorylase in complex with JS-375 | | Descriptor: | CHLORIDE ION, GLYCEROL, Purine nucleoside phosphorylase, ... | | Authors: | Djukic, S, Pachl, P, Rezacova, P. | | Deposit date: | 2022-12-21 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors.
J.Med.Chem., 66, 2023
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8CIC
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with clinical candidate Etrumadenant | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile, ... | | Authors: | Cheng, R.K.Y, Markovic-Mueller, S, Hennig, M. | | Deposit date: | 2023-02-09 | | Release date: | 2023-05-31 | | Last modified: | 2023-06-14 | | Method: | X-RAY DIFFRACTION (2.102 Å) | | Cite: | Crystal structure of adenosine A 2A receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction.
Commun Chem, 6, 2023
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8CRL
 | | Crystal structure of LplA1 in complex with the inhibitor C3 (Listeria monocytogenes) | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, SODIUM ION, ... | | Authors: | Dienemann, J.-N, Chen, S.-Y, Hitzenberger, M, Sievert, M.L, Hacker, S.M, Prigge, S.T, Zacharias, M, Groll, M, Sieber, S.A. | | Deposit date: | 2023-03-08 | | Release date: | 2023-06-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A Chemical Proteomic Strategy Reveals Inhibitors of Lipoate Salvage in Bacteria and Parasites.
Angew.Chem.Int.Ed.Engl., 62, 2023
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8CQY
 | | Crystal structure of the PTPN3 PDZ domain bound to the PBM TACE C-terminal peptide | | Descriptor: | Disintegrin and metalloproteinase domain-containing protein 17, SODIUM ION, Tyrosine-protein phosphatase non-receptor type 3 | | Authors: | Genera, M, Colcombet-Cazenave, B, Croitoru, A, Raynal, B, Mechaly, A, Caillet, J, Haouz, A, Wolff, N, Caillet-Saguy, C. | | Deposit date: | 2023-03-07 | | Release date: | 2023-05-10 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interactions of the protein tyrosine phosphatase PTPN3 with viral and cellular partners through its PDZ domain: insights into structural determinants and phosphatase activity.
Front Mol Biosci, 10, 2023
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6CUZ
 | | Engineered TrpB from Pyrococcus furiosus, PfTrpB7E6 with (2S,3R)-ethylserine bound as the amino-acrylate | | Descriptor: | (2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic acid, PHOSPHATE ION, SODIUM ION, ... | | Authors: | Scheele, R.A, Buller, A.R, Boville, C.E, Arnold, F.H. | | Deposit date: | 2018-03-27 | | Release date: | 2018-09-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Engineered Biosynthesis of beta-Alkyl Tryptophan Analogues.
Angew. Chem. Int. Ed. Engl., 57, 2018
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8C6G
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8CF7
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5X7H
 | | Crystal Structure of Paenibacillus sp. 598K cycloisomaltooligosaccharide glucanotransferase complexed with cycloisomaltoheptaose | | Descriptor: | CALCIUM ION, Cycloisomaltooligosaccharide glucanotransferase, MALONATE ION, ... | | Authors: | Fujimoto, Z, Kishine, N, Suzuki, N, Suzuki, R, Momma, M, Funane, K. | | Deposit date: | 2017-02-26 | | Release date: | 2017-04-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Isomaltooligosaccharide-binding structure ofPaenibacillussp. 598K cycloisomaltooligosaccharide glucanotransferase
Biosci. Rep., 37, 2017
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8BYI
 | | Alvinella pompejana nicotinic acetylcholine receptor Alpo4 in complex with CHAPS(Alpo4_CHAPS) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Acetylcholine receptor, ... | | Authors: | De Gieter, S, Efremov, R.G, Ulens, C. | | Deposit date: | 2022-12-13 | | Release date: | 2023-07-12 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Sterol derivative binding to the orthosteric site causes conformational changes in an invertebrate Cys-loop receptor.
Elife, 12, 2023
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4R3W
 | | Crystal Structure Analysis of the 1,2,3-tricarboxylate benzoic acid bound to sp-ASADH-2'5'-ADP complex | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-2'-5'-DIPHOSPHATE, ... | | Authors: | Pavlovsky, A.G, Viola, R.E. | | Deposit date: | 2014-08-18 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway.
Acta Crystallogr.,Sect.D, 70, 2014
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4QWX
 | | yCP in complex with the epoxyketone inhibitor ONX 0914 | | Descriptor: | 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Huber, E.M, Heinemeyer, W, Groll, M. | | Deposit date: | 2014-07-17 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Bortezomib-Resistant Mutant Proteasomes: Structural and Biochemical Evaluation with Carfilzomib and ONX 0914.
Structure, 23, 2015
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8C9G
 | | Priestia megaterium mupirocin-sensitive isoleucyl-tRNA synthetase 1 complexed with mupirocin | | Descriptor: | CHLORIDE ION, GLYCEROL, Isoleucine--tRNA ligase, ... | | Authors: | Brkic, A, Leibundgut, M, Jablonska, J, Zanki, V, Car, Z, Petrovic Perokovic, V, Ban, N, Gruic-Sovulj, I. | | Deposit date: | 2023-01-22 | | Release date: | 2023-08-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Antibiotic hyper-resistance in a class I aminoacyl-tRNA synthetase with altered active site signature motif.
Nat Commun, 14, 2023
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8CC3
 | | Vibrio cholerae GbpA (LPMO domain) | | Descriptor: | ACETATE ION, COPPER (II) ION, GlcNAc-binding protein A, ... | | Authors: | Montserrat-Canals, M, Sorensen, H.V, Cordara, G, Krengel, U. | | Deposit date: | 2023-01-26 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.128 Å) | | Cite: | Perdeuterated GbpA Enables Neutron Scattering Experiments of a Lytic Polysaccharide Monooxygenase.
Acs Omega, 8, 2023
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8C9F
 | | Priestia megaterium inactive HIGH motif mutant of type1 isoleucyl-tRNA synthetase complexed with an isoleucyl-adenylate analogue. | | Descriptor: | CHLORIDE ION, Isoleucine--tRNA ligase, LITHIUM ION, ... | | Authors: | Brkic, A, Leibundgut, M, Jablonska, J, Zanki, V, Car, Z, Petrovic Perokovic, V, Ban, N, Gruic-Sovulj, I. | | Deposit date: | 2023-01-21 | | Release date: | 2023-08-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Antibiotic hyper-resistance in a class I aminoacyl-tRNA synthetase with altered active site signature motif.
Nat Commun, 14, 2023
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