8C5H
 
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9FZ0
 | | Crystal structure of SusG from Bacteroides thetaiotaomicron covalently bound to alpha-1,6 branched pseudo-trisaccharide activity-based probe | | Descriptor: | (1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol, (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, ACETATE ION, ... | | Authors: | Pickles, I.B, Moroz, O, Davies, G. | | Deposit date: | 2024-07-04 | | Release date: | 2024-12-11 | | Last modified: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Precision Activity-Based alpha-Amylase Probes for Dissection and Annotation of Linear and Branched-Chain Starch-Degrading Enzymes.
Angew.Chem.Int.Ed.Engl., 64, 2025
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7LT4
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7LNH
 | | S-adenosylmethionine synthetase co-crystallized with UppNHp | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-$l^{3}-sulfanyl]butanoic acid, 1,2-ETHANEDIOL, S-adenosylmethionine synthase isoform type-2 | | Authors: | Tan, L.L, Jackson, C.J. | | Deposit date: | 2021-02-07 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Substrate Dynamics Contribute to Enzymatic Specificity in Human and Bacterial Methionine Adenosyltransferases.
Jacs Au, 1, 2021
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3EAN
 | | Crystal structure of recombinant rat selenoprotein thioredoxin reductase 1 with reduced C-terminal tail | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Thioredoxin reductase 1 | | Authors: | Sandalova, T, Cheng, Q, Lindqvist, Y, Arner, E. | | Deposit date: | 2008-08-26 | | Release date: | 2008-12-02 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal structure and catalysis of the selenoprotein thioredoxin reductase 1.
J.Biol.Chem., 284, 2009
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6TE5
 | | Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with LQ43 inhibitor compound | | Descriptor: | 6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine, Aldehyde dehydrogenase family 1 member A3, GLYCEROL, ... | | Authors: | Gelardi, E.L.M, Garavaglia, S. | | Deposit date: | 2019-11-11 | | Release date: | 2020-11-18 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Imidazo[1,2- a ]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells.
J.Med.Chem., 63, 2020
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9D1L
 | | Lucilia cuprina alpha esterase 7 directed evolution round 1 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Frkic, R.L, Fraser, N, Mabbitt, P.D, Jackson, C.J. | | Deposit date: | 2024-08-07 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Lucilia cuprina alpha esterase 7 directed evolution round 1
To Be Published
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9CGP
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9C6X
 | | Crystal Structure of a single chain trimer composed of HLA-B*39:01 Y84C variant, beta-2microglobulin, and NRVMLPKAA peptide from NLRP2 | | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, NACHT, ... | | Authors: | Sharma, R, Amdare, N.P, Celikgil, A, Garforth, S.J, DiLorenzo, T.P, Almo, S.C, Ghosh, A. | | Deposit date: | 2024-06-09 | | Release date: | 2024-09-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and biochemical analysis of highly similar HLA-B allotypes differentially associated with type 1 diabetes.
J.Biol.Chem., 300, 2024
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9C6W
 | | Crystal Structure of a single chain trimer composed of HLA-B*39:06 Y84C variant, beta-2microglobulin, and NRVMLPKAA peptide from NLRP2 (2 molecules/asymmetric unit) | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15-PENTAOXAHEPTADECANE, CHLORIDE ION, ... | | Authors: | Sharma, R, Amdare, N.P, Celikgil, A, Garforth, S.J, DiLorenzo, T.P, Almo, S.C, Ghosh, A. | | Deposit date: | 2024-06-09 | | Release date: | 2024-09-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and biochemical analysis of highly similar HLA-B allotypes differentially associated with type 1 diabetes.
J.Biol.Chem., 300, 2024
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6PFY
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6TRY
 | | Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibitor compound | | Descriptor: | 8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine, Aldehyde dehydrogenase family 1 member A3, GLYCEROL, ... | | Authors: | Gelardi, E.L.M, Garavaglia, S. | | Deposit date: | 2019-12-19 | | Release date: | 2021-01-13 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Progress in the Field of Aldehyde Dehydrogenase Inhibitors: Novel Imidazo[1,2- a ]pyridines against the 1A Family.
Acs Med.Chem.Lett., 11, 2020
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9D8C
 | | OXA-58-NA-1-157 2.5 hour complex | | Descriptor: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase | | Authors: | Smith, C.A, Maggiolo, A.O, Toth, M, Vakulenko, S.B. | | Deposit date: | 2024-08-19 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Decarboxylation of the Catalytic Lysine Residue by the C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Leads to Potent Inhibition of the OXA-58 Carbapenemase.
Acs Infect Dis., 10, 2024
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7MY9
 | | Structure of proline utilization A with 1,3-dithiolane-2-carboxylate bound in the proline dehydrogenase active site | | Descriptor: | 1,3-dithiolane-2-carboxylic acid, Bifunctional protein PutA, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Tanner, J.J, Campbell, A.C. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.628 Å) | | Cite: | Photoinduced Covalent Irreversible Inactivation of Proline Dehydrogenase by S-Heterocycles.
Acs Chem.Biol., 16, 2021
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4ZXE
 | | X-ray crystal structure of chitosan-binding module 1 derived from chitosanase/glucanase from Paenibacillus sp. IK-5. | | Descriptor: | 1,2-ETHANEDIOL, Glucanase/Chitosanase, SULFATE ION | | Authors: | Shinya, S, Oi, H, Kitaoku, Y, Ohnuma, T, Numata, T, Fukamizo, T. | | Deposit date: | 2015-05-20 | | Release date: | 2016-04-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Mechanism of chitosan recognition by CBM32 carbohydrate-binding modules from a Paenibacillus sp. IK-5 chitosanase/glucanase
Biochem.J., 473, 2016
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7R4O
 | | Structure of human hydroxyacid oxidase 1 bound with 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one | | Descriptor: | 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | Authors: | Mackinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandeo-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | | Deposit date: | 2022-02-08 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide
To Be Published
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8CT4
 | | Cryo-EM structure of Mtb Lpd bound to inhibitor complex with 2-((2-cyano-N,5-dimethyl-1H-indole)-7-sulfonamido)-N-(4-(oxetan-3-yl)-3,4-dihydro-2H-benzo[b] [1,4]oxazin-7-yl)acetamide | | Descriptor: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, N~2~-(2-cyano-5-methyl-1H-indole-7-sulfonyl)-N~2~-methyl-N-[4-(oxetan-3-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]glycinamide | | Authors: | Kochanczyk, T, Arango, N, Lima, C.D. | | Deposit date: | 2022-05-13 | | Release date: | 2022-05-25 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.17 Å) | | Cite: | Cryo-EM structure of Mtb Lpd bound to the inhibitor 2-((2-cyano-N,5-dimethyl-1H-indole)-7-sulfonamido)-N-(4-(oxetan-3-yl)-3,4-dihydro-2H-benzo[b] [1,4]oxazin-7-yl)acetamide at 2.17 Angstrom resolution
Not published
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8GDJ
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8GDK
 | | Crystal Structure of HIV-1 LM/HT CLADE A/E CRF01 GP120 Core in Complex with TFH-II-151 | | Descriptor: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal Structure of HIV-1 LM/HT CLADE A/E CRF01 GP120 Core in Complex with TFH-II-151
To Be Published
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3FJ1
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5LOK
 | | X-ray structure of uridine phosphorylase from Vibrio cholerae in complex with cytidine and cytosine at 1.11 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, 6-AMINOPYRIMIDIN-2(1H)-ONE, ... | | Authors: | Prokofev, I.I, Lashkov, A.A, Gabdoulkhakov, A.G, Dontsova, M.V, Betzel, C, Mikhailov, A.M. | | Deposit date: | 2016-08-09 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.109 Å) | | Cite: | X-ray structure of uridine phosphorylase from Vibrio cholerae in complex with cytidine and cytosine at 1.11 A resolution
To Be Published
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5N4N
 | | Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-dimethyl-5-(1H-1,2,4-triazol-3-yl)thiophene-2-carbonitrile | | Descriptor: | 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile, Pimtide, Serine/threonine-protein kinase pim-1 | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | A crystallographic fragment study with human Pim-1 kinase
to be published
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7XKH
 | | Nucleotide-depleted F1 domain of FoF1-ATPase from Bacillus PS3, state1 | | Descriptor: | ATP synthase epsilon chain, ATP synthase gamma chain, ATP synthase subunit alpha, ... | | Authors: | Nakano, A, Kishikawa, J, Nakanishi, A, Mitsuoka, K, Yokoyama, K. | | Deposit date: | 2022-04-19 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis of unisite catalysis of bacterial F 0 F 1 -ATPase.
Pnas Nexus, 1, 2022
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7XKO
 | | F1 domain of epsilon C-terminal domain deleted FoF1 from Bacillus PS3,state1,nucleotide depeleted | | Descriptor: | ATP synthase gamma chain, ATP synthase subunit alpha, ATP synthase subunit beta, ... | | Authors: | Nakano, A, Kishikawa, J, Nakanishi, A, Mitsuoka, K, Yokoyama, K. | | Deposit date: | 2022-04-20 | | Release date: | 2022-09-21 | | Last modified: | 2025-09-17 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis of unisite catalysis of bacterial F 0 F 1 -ATPase.
Pnas Nexus, 1, 2022
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7XKR
 | | F1 domain of FoF1-ATPase with the up form of epsilon subunit from Bacillus PS3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ... | | Authors: | Nakano, A, Kishikawa, J, Nakanishi, A, Mitsuoka, K, Yokoyama, K. | | Deposit date: | 2022-04-20 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Structural basis of unisite catalysis of bacterial F 0 F 1 -ATPase.
Pnas Nexus, 1, 2022
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