8TZF
 
 | | Structure of full length LRRK2 bound to GZD-824 (I2020T mutant) | | Descriptor: | 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide, GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 2, ... | | Authors: | Villagran-Suarez, A, Sanz-Murillo, M, Alegrio-Louro, J, Leschziner, A. | | Deposit date: | 2023-08-26 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Inhibition of Parkinson's disease-related LRRK2 by type I and type II kinase inhibitors: Activity and structures.
Sci Adv, 9, 2023
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4XZH
 | | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0048 | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A. | | Deposit date: | 2015-02-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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6UAM
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8DPN
 | | CryoEM structure of Azotobacter vinelandii nitrogenase MoFeP during catalytic N2 reduction | | Descriptor: | 3-HYDROXY-3-CARBOXY-ADIPIC ACID, FE (III) ION, FE(8)-S(7) CLUSTER, ... | | Authors: | Rutledge, H.L, Cook, B, Tezcan, F.A, Herzik, M.A. | | Deposit date: | 2022-07-15 | | Release date: | 2022-08-17 | | Last modified: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (2.49 Å) | | Cite: | Structures of the nitrogenase complex prepared under catalytic turnover conditions.
Science, 377, 2022
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5K9N
 | | Structural and Mechanistic Analysis of Drosophila melanogaster Polyamine N acetyltransferase, an enzyme that Catalyzes the Formation of N acetylagmatine | | Descriptor: | Polyamine N acetyltransferase | | Authors: | Dempsey, D.R, Nichols, D.A, Battistini, M.R, Pemberton, O, Ospina, S.R, Zhang, X, Carpenter, A.-M, Chen, Y, Merkler, D.J. | | Deposit date: | 2016-06-01 | | Release date: | 2017-06-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and Mechanistic Analysis of Drosophila melanogaster Agmatine N-Acetyltransferase, an Enzyme that Catalyzes the Formation of N-Acetylagmatine.
Sci Rep, 7, 2017
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6S77
 | | Crystal structure of CARM1 N265Y mutant in complex with inhibitor AA183 | | Descriptor: | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acid, Histone-arginine methyltransferase CARM1 | | Authors: | Gunnell, E.A, Muhsen, U, Dowden, J, Dreveny, I. | | Deposit date: | 2019-07-04 | | Release date: | 2020-03-04 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural and biochemical evaluation of bisubstrate inhibitors of protein arginine N-methyltransferases PRMT1 and CARM1 (PRMT4).
Biochem.J., 477, 2020
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4RD2
 | | Structure of aIF2-gamma H97A variant from Sulfolobus solfataricus bound to GDPNP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Dubiez, E, Aleksandrov, A, Lazennec-Schurdevin, C, Mechulam, Y, Schmitt, E. | | Deposit date: | 2014-09-18 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.585 Å) | | Cite: | Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2.
Nucleic Acids Res., 43, 2015
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8TZB
 | | Structure of the C-terminal half of LRRK2 bound to GZD-824 (I2020T mutant) | | Descriptor: | 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide, Leucine-rich repeat serine/threonine-protein kinase 2, designed ankyrin repeat proteins E11 | | Authors: | Villagran-Suarez, A, Sanz-Murillo, M, Alegrio-Louro, J, Leschziner, A. | | Deposit date: | 2023-08-26 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Inhibition of Parkinson's disease-related LRRK2 by type I and type II kinase inhibitors: Activity and structures.
Sci Adv, 9, 2023
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8AUR
 | | Cryo-EM structure of a TasA fibre | | Descriptor: | Major biofilm matrix component | | Authors: | Boehning, J, Bharat, T.A.M. | | Deposit date: | 2022-08-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.47 Å) | | Cite: | Donor-strand exchange drives assembly of the TasA scaffold in Bacillus subtilis biofilms.
Nat Commun, 13, 2022
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5KE0
 | | Discovery of 1-1H-Pyrazolo 4,3-c pyridine-6-yl urea Inhibitors of Extracellular Signal Regulated Kinase ERK for the Treatment of Cancers | | Descriptor: | 1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Hruza, A, Lim, J. | | Deposit date: | 2016-06-09 | | Release date: | 2016-07-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Discovery of 1-(1H-Pyrazolo[4,3-c]pyridin-6-yl)urea Inhibitors of Extracellular Signal-Regulated Kinase (ERK) for the Treatment of Cancers.
J.Med.Chem., 59, 2016
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8R37
 | | Klebsiella pneumoniae fosfomycin-resistance protein (FosAKP) | | Descriptor: | FOSFOMYCIN, FosA family fosfomycin resistance glutathione transferase, L(+)-TARTARIC ACID, ... | | Authors: | Papageorgiou, A.C, Varotsou, C, Labrou, N.E. | | Deposit date: | 2023-11-08 | | Release date: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structural Studies of Klebsiella pneumoniae Fosfomycin-Resistance Protein and Its Application for the Development of an Optical Biosensor for Fosfomycin Determination.
Int J Mol Sci, 25, 2023
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6S7Y
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4RE2
 | | Different transition state conformations for the hydrolysis of beta-mannosides and beta-glucosides in the rice Os7BGlu26 family GH1 beta-mannosidase/beta-glucosidase | | Descriptor: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tankrathok, A, Iglesias-Fernandez, J, Williams, R.J, Hakki, Z, Robinson, R.C, Hrmova, M, Rovira, C, Williams, S.J, Ketudat Cairns, J.R. | | Deposit date: | 2014-09-21 | | Release date: | 2015-09-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Single Glycosidase Harnesses Different Pyranoside Ring Transition State Conformations for Hydrolysis of Mannosides and Glucosides
ACS CATALYSIS, 5, 2015
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5GMT
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5KDO
 | | Heterotrimeric complex of the 4 alanine insertion variant of the Gi alpha1 subunit and the Gbeta1-Ggamma1 | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(T) subunit gamma-T1, ... | | Authors: | Kaya, A.I, Lokits, A.D, Gilbert, J, Iverson, T.M, Meiler, J, Hamm, H.E. | | Deposit date: | 2016-06-08 | | Release date: | 2016-08-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Conserved Hydrophobic Core in G alpha i1 Regulates G Protein Activation and Release from Activated Receptor.
J.Biol.Chem., 291, 2016
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8QN3
 | | OPR3 wildtype in complex with NADH4 | | Descriptor: | 1,4,5,6-Tetrahydronicotinamide adenine dinucleotide, 12-oxophytodienoate reductase 3, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Bijelic, A, Macheroux, P, Keschbaumer, B. | | Deposit date: | 2023-09-25 | | Release date: | 2024-01-17 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Loop 6 and the beta-hairpin flap are structural hotspots that determine cofactor specificity in the FMN-dependent family of ene-reductases.
Febs J., 291, 2024
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5GN7
 | | Crystal structure of alternative oxidase from Trypanosoma brucei brucei complexed with cumarin derivative-17 | | Descriptor: | 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one, Alternative oxidase, mitochondrial, ... | | Authors: | Balogun, E.O, Inaoka, D.K, Shiba, T, Tsuge, T, May, B, Sato, T, Kido, Y, Takeshi, N, Aoki, T, Honma, T, Tanaka, A, Inoue, M, Matsuoka, S, Michels, P.A.M, Watanabe, Y, Moore, A.L, Harada, S, Kita, K. | | Deposit date: | 2016-07-19 | | Release date: | 2017-07-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Discovery of trypanocidal coumarins with dual inhibition of both the glycerol kinase and alternative oxidase ofTrypanosoma brucei brucei.
Faseb J., 33, 2019
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6OTP
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4QPQ
 | | Mechanistic basis of plasmid-specific DNA binding of the F plasmid regulatory protein, TraM | | Descriptor: | Relaxosome protein TraM, sbmA DNA1, sbmA DNA2 | | Authors: | Peng, Y, Lu, J, Wong, J, Edwards, R.A, Frost, L.S, Glover, J.N.M. | | Deposit date: | 2014-06-24 | | Release date: | 2014-09-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.106 Å) | | Cite: | Mechanistic Basis of Plasmid-Specific DNA Binding of the F Plasmid Regulatory Protein, TraM.
J.Mol.Biol., 426, 2014
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6RK7
 | | Inter-dimeric interface controls function and stability of S-methionine adenosyltransferase from U. urealiticum | | Descriptor: | CHLORIDE ION, Methionine adenosyltransferase, S-ADENOSYLMETHIONINE | | Authors: | Shahar, A, Zarivach, R, Bershtein, S, Kleiner, D, Shmulevich, F. | | Deposit date: | 2019-04-30 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The interdimeric interface controls function and stability of Ureaplasma urealiticum methionine S-adenosyltransferase.
J.Mol.Biol., 431, 2019
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4QQ6
 | | Crystal Structure of tudor domain of SMN1 in complex with a small organic molecule | | Descriptor: | 4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine, Survival motor neuron protein, UNKNOWN ATOM OR ION | | Authors: | Liu, Y, Tempel, W, Iqbal, A, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-06-26 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II.
Nat Commun, 13, 2022
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6OVE
 | | Crystal structure of GluN1/GluN2A NMDA receptor agonist binding domains with glycine and antagonist, 4-propylphenyl-ACEPC | | Descriptor: | (3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid, GLYCINE, Glutamate receptor ionotropic, ... | | Authors: | Syrenne, J.T, Mou, T.C, Tamborini, L, Pinto, A, Sprang, S.R, Hansen, K.B. | | Deposit date: | 2019-05-07 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of GluN1/GluN2A NMDA receptor agonist binding domains with glycine and antagonist, 3-ethylphenyl-ACEPC
To Be Published
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6EGT
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5JOZ
 | | Bacteroides ovatus Xyloglucan PUL GH43B | | Descriptor: | CALCIUM ION, Non-reducing end alpha-L-arabinofuranosidase BoGH43B | | Authors: | Hemsworth, G.R, Thompson, A.J, Stepper, J, Sobala, L.F, Coyle, T, Larsbrink, J, Spadiut, O, Stubbs, K.A, Brumer, H, Davies, G.J. | | Deposit date: | 2016-05-03 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structural dissection of a complex Bacteroides ovatus gene locus conferring xyloglucan metabolism in the human gut.
Open Biology, 6, 2016
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8R12
 | | Structure of compound 8 bound to SARS-CoV-2 main protease | | Descriptor: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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