8GKO
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![BU of 8gko by Molmil](/molmil-images/mine/8gko) | Crystal Structure Analysis of Aspergillus fumigatus alkaline protease | Descriptor: | 1,2-ETHANEDIOL, Alkaline protease 1, FORMYL GROUP, ... | Authors: | Fernandez, D, Diec, D.D.L, Guo, W, Russi, S. | Deposit date: | 2023-03-20 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Targeting Aspergillus allergen oryzin with a chemical probe at atomic precision. Sci Rep, 13, 2023
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8GKQ
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![BU of 8gkq by Molmil](/molmil-images/mine/8gkq) | Crystal Structure Analysis of Aspergillus fumigatus alkaline protease | Descriptor: | 1,2-ETHANEDIOL, Alkaline protease 1, CALCIUM ION, ... | Authors: | Fernandez, D, Diec, D.D.L, Guo, W, Russi, S. | Deposit date: | 2023-03-20 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Targeting Aspergillus allergen oryzin with a chemical probe at atomic precision. Sci Rep, 13, 2023
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5B7Z
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![BU of 5b7z by Molmil](/molmil-images/mine/5b7z) | Crystal Structure of Hyperthermophilic Thermotoga maritima L-Ketose-3-Epimerase with Ni2+ | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, NICKEL (II) ION, ... | Authors: | Cao, T.P, Shin, S.M, Lee, D.W, Lee, S.H. | Deposit date: | 2016-06-10 | Release date: | 2017-03-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | TM0416, a Hyperthermophilic Promiscuous Nonphosphorylated Sugar Isomerase, Catalyzes Various C5and C6Epimerization Reactions Appl. Environ. Microbiol., 83, 2017
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8GKP
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![BU of 8gkp by Molmil](/molmil-images/mine/8gkp) | Crystal Structure Analysis of Aspergillus fumigatus alkaline protease | Descriptor: | Alkaline protease 1, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | Authors: | Fernandez, D, Diec, D.D.L, Guo, W, Russi, S. | Deposit date: | 2023-03-20 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Targeting Aspergillus allergen oryzin with a chemical probe at atomic precision. Sci Rep, 13, 2023
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6C67
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![BU of 6c67 by Molmil](/molmil-images/mine/6c67) | Mycobacterium tuberculosis adenosine kinase bound to iodotubercidin | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, Adenosine kinase, GLYCEROL, ... | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2018-01-17 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase. J.Med.Chem., 62, 2019
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6ZBW
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![BU of 6zbw by Molmil](/molmil-images/mine/6zbw) | Structure of the D125N mutant of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6-alpha-manno-cyclophellitol trisaccharide inhibitor | Descriptor: | (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, Alpha-1,6-mannanase, ... | Authors: | Davies, G.J, Offen, W.A. | Deposit date: | 2020-06-09 | Release date: | 2021-04-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases. Chemistry, 27, 2021
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1JVJ
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![BU of 1jvj by Molmil](/molmil-images/mine/1jvj) | CRYSTAL STRUCTURE OF N132A MUTANT OF TEM-1 BETA-LACTAMASE IN COMPLEX WITH A N-FORMIMIDOYL-THIENAMYCINE | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, BETA-LACTAMASE TEM, POTASSIUM ION | Authors: | Wang, X, Minasov, G, Shoichet, B.K. | Deposit date: | 2001-08-30 | Release date: | 2002-03-06 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Noncovalent interaction energies in covalent complexes: TEM-1 beta-lactamase and beta-lactams. Proteins, 47, 2002
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1JWZ
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6YYK
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![BU of 6yyk by Molmil](/molmil-images/mine/6yyk) | Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | Descriptor: | 1,5-dimethyl-3~{H}-indol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | Deposit date: | 2020-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Optimising crystallographic systems for structure-guided drug discovery To Be Published
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1JWV
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2AN3
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![BU of 2an3 by Molmil](/molmil-images/mine/2an3) | Structure of PNMT with S-adenosyl-L-homocysteine and the semi-rigid analogue acceptor substrate cis-(1R,2S)-2-amino-1-tetralol. | Descriptor: | CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL, Phenylethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Gee, C.L, Tyndall, J.D.A, Grunewald, G.L, Wu, Q, McLeish, M.J, Martin, J.L. | Deposit date: | 2005-08-11 | Release date: | 2006-03-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mode of binding of methyl acceptor substrates to the adrenaline-synthesizing enzyme phenylethanolamine N-methyltransferase: implications for catalysis Biochemistry, 44, 2005
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8G2H
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![BU of 8g2h by Molmil](/molmil-images/mine/8g2h) | Crystal Structure of PRMT4 with Compound YD1113 | Descriptor: | 5'-S-[2-(benzylcarbamamido)ethyl]-5'-thioadenosine, GLYCEROL, Histone-arginine methyltransferase CARM1, ... | Authors: | Song, X, Dong, A, Deng, Y, Huang, R, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2023-02-03 | Release date: | 2023-12-13 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | A unique binding pocket induced by a noncanonical SAH mimic to develop potent and selective PRMT inhibitors. Acta Pharm Sin B, 13, 2023
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2AOV
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![BU of 2aov by Molmil](/molmil-images/mine/2aov) | Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine | Descriptor: | 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE, 5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE, Histamine N-methyltransferase | Authors: | Horton, J.R, Sawada, K, Nishibori, M, Cheng, X. | Deposit date: | 2005-08-14 | Release date: | 2005-09-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Structural basis for inhibition of histamine N-methyltransferase by diverse drugs J.Mol.Biol., 353, 2005
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8GSJ
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![BU of 8gsj by Molmil](/molmil-images/mine/8gsj) | APC-Asef tripeptide inhibitor | Descriptor: | (1R,2S)-2-phenylcyclopropanamine, 2-methylsulfanylpyrimidine-4-carbaldehyde, Adenomatous polyposis coli protein, ... | Authors: | Zhang, J, Wang, X.F, Song, K. | Deposit date: | 2022-09-06 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | APC-Asef tripeptide inhibitor To Be Published
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6YZH
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![BU of 6yzh by Molmil](/molmil-images/mine/6yzh) | Crystal structure of P8C9 bound to CK2alpha | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, GLYCEROL, ... | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2020-05-07 | Release date: | 2021-05-19 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface. Chem.Commun.(Camb.), 58, 2022
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7ZKV
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![BU of 7zkv by Molmil](/molmil-images/mine/7zkv) | F231A variant of the CODH/ACS complex of C. hydrogenoformans | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ACETATE ION, CO-methylating acetyl-CoA synthase, ... | Authors: | Ruickoldt, J, Jeoung, J.-H, Basak, Y, Domnik, L, Dobbek, H. | Deposit date: | 2022-04-13 | Release date: | 2022-11-02 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.066 Å) | Cite: | Coupling CO2 Reduction and Acetyl-CoA Formation: The Role of a CO Capturing Tunnel in Enzymatic Catalysis. Angew.Chem.Int.Ed.Engl., 2024
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5AVM
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![BU of 5avm by Molmil](/molmil-images/mine/5avm) | Crystal structures of 5-aminoimidazole ribonucleotide (AIR) synthetase, PurM, from Thermus thermophilus | Descriptor: | Phosphoribosylformylglycinamidine cyclo-ligase, SULFATE ION | Authors: | Kanagawa, M, Baba, S, Watanabe, Y, Nakagawa, N, Ebihara, A, Sampei, G, Kawai, G, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2015-06-23 | Release date: | 2015-11-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures and ligand binding of PurM proteins from Thermus thermophilus and Geobacillus kaustophilus J.Biochem., 159, 2016
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6Z2F
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6Z2A
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6Z2C
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![BU of 6z2c by Molmil](/molmil-images/mine/6z2c) | Engineered lipocalin C3A5 in complex with a transition state analog | Descriptor: | 1,7,8,9,10,10-hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione, Neutrophil gelatinase-associated lipocalin | Authors: | Skerra, A, Eichinger, A. | Deposit date: | 2020-05-15 | Release date: | 2021-05-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of an engineered lipocalin that catalyzes a Diels-Alder reaction To be published
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6Z19
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![BU of 6z19 by Molmil](/molmil-images/mine/6z19) | Crystal structure of P8C9 bound to CK2alpha | Descriptor: | ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, ... | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2020-05-13 | Release date: | 2021-05-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface. Chem.Commun.(Camb.), 58, 2022
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1JGJ
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6Z2Z
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8BM4
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![BU of 8bm4 by Molmil](/molmil-images/mine/8bm4) | |
6Z2U
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![BU of 6z2u by Molmil](/molmil-images/mine/6z2u) | |