7A2A
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![BU of 7a2a by Molmil](/molmil-images/mine/7a2a) | Crystal Structure of EGFR-T790M/V948R in Complex with Spebrutinib and EAI001 | Descriptor: | (2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, CHLORIDE ION, Epidermal growth factor receptor, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-08-17 | Release date: | 2020-11-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Complex Crystal Structures of EGFR with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands. Acs Med.Chem.Lett., 11, 2020
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7ACH
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![BU of 7ach by Molmil](/molmil-images/mine/7ach) | CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747 | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D. | Deposit date: | 2020-09-10 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747 To Be Published
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6ZZR
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![BU of 6zzr by Molmil](/molmil-images/mine/6zzr) | The Crystal Structure of human LDHA from Biortus. | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, L-lactate dehydrogenase A chain | Authors: | Wang, F, Lin, D, Cheng, W, Bao, X, Zhu, B, Shang, H. | Deposit date: | 2020-08-05 | Release date: | 2020-08-19 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | The Crystal Structure of human LDHA from Biortus To Be Published
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5M0O
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![BU of 5m0o by Molmil](/molmil-images/mine/5m0o) | Crystal structure of cytochrome P450 OleT H85Q in complex with arachidonic acid | Descriptor: | 5,8,11,14,17-EICOSAPENTAENOIC ACID, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | Authors: | Tee, K.L, Munro, A, Matthews, S, Leys, D, Levy, C. | Deposit date: | 2016-10-05 | Release date: | 2017-01-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Catalytic Determinants of Alkene Production by the Cytochrome P450 Peroxygenase OleTJE. J. Biol. Chem., 292, 2017
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8BTN
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![BU of 8btn by Molmil](/molmil-images/mine/8btn) | Crystal structure of BcThsB | Descriptor: | TIR domain-containing protein | Authors: | Tamulaitiene, G, Sabonis, D. | Deposit date: | 2022-11-29 | Release date: | 2024-02-21 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Activation of Thoeris antiviral system via SIR2 effector filament assembly. Nature, 627, 2024
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7AAD
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![BU of 7aad by Molmil](/molmil-images/mine/7aad) | Crystal structure of the catalytic domain of human PARP1 in complex with olaparib | Descriptor: | 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Ogden, T.E.H, Yang, J.-C, Easton, L.E, Underwood, E, Rawlins, P.B, Johannes, J.W, Embrey, K.J, Neuhaus, D. | Deposit date: | 2020-09-04 | Release date: | 2021-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition. Nucleic Acids Res., 49, 2021
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8BTP
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![BU of 8btp by Molmil](/molmil-images/mine/8btp) | Helical structure of BcThsA in complex with 1''-3'gc(etheno)ADPR | Descriptor: | (1S,3S,4R,5R,7R,15R,16S,17R)-5-imidazo[2,1-f]purin-3-yl-10,12-bis(oxidanyl)-10,12-bis(oxidanylidene)-2,6,9,11,13,18-hexaoxa-10$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{3,7}]octadecane-4,16,17-triol, ETHENO-NAD, NAD(+) hydrolase ThsA | Authors: | Tamulaitiene, G, Sasnauskas, G, Sabonis, D. | Deposit date: | 2022-11-29 | Release date: | 2024-02-21 | Last modified: | 2024-04-03 | Method: | ELECTRON MICROSCOPY (2.75 Å) | Cite: | Activation of Thoeris antiviral system via SIR2 effector filament assembly. Nature, 627, 2024
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2J7B
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![BU of 2j7b by Molmil](/molmil-images/mine/2j7b) | Beta-glucosidase from Thermotoga maritima in complex with gluco- tetrazole | Descriptor: | ACETATE ION, BETA-GLUCOSIDASE A, CALCIUM ION, ... | Authors: | Gloster, T.M, Zechel, D, Vasella, A, Davies, G.J. | Deposit date: | 2006-10-06 | Release date: | 2006-10-18 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Glycosidase Inhibition: An Assessment of the Binding of 18 Putative Transition-State Mimics. J.Am.Chem.Soc., 129, 2007
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5LI6
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![BU of 5li6 by Molmil](/molmil-images/mine/5li6) | Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with N-isopropyl-N-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-2-(4-nitrophenyl)acetamide | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126, ~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide | Authors: | Levy, C, Munro, A.W, Leys, D. | Deposit date: | 2016-07-14 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1. J. Biol. Chem., 292, 2017
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5LSX
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![BU of 5lsx by Molmil](/molmil-images/mine/5lsx) | Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives | Descriptor: | Histone-lysine N-methyltransferase SETD2, ZINC ION, [(2~{R},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(phenylmethyl)azanium | Authors: | Tisi, D, Pathuri, P, Heightman, T. | Deposit date: | 2016-09-05 | Release date: | 2016-10-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives. ACS Chem. Biol., 11, 2016
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4G5G
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![BU of 4g5g by Molmil](/molmil-images/mine/4g5g) | ef-tu (Escherichia coli) complexed with nvp-ldu796 | Descriptor: | Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Palestrant, D. | Deposit date: | 2012-07-17 | Release date: | 2012-12-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Antibiotic optimization and chemical structure stabilization of thiomuracin A. J.Med.Chem., 55, 2012
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5LKX
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![BU of 5lkx by Molmil](/molmil-images/mine/5lkx) | Crystal structure of the p300 acetyltransferase catalytic core with propionyl-coenzyme A. | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Histone acetyltransferase p300,Histone acetyltransferase p300, ... | Authors: | Kaczmarska, Z, Ortega, E, Marquez, J.A, Panne, D. | Deposit date: | 2016-07-25 | Release date: | 2016-11-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Structure of p300 in complex with acyl-CoA variants. Nat. Chem. Biol., 13, 2017
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5LMZ
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![BU of 5lmz by Molmil](/molmil-images/mine/5lmz) | Fluorinase from Streptomyces sp. MA37 | Descriptor: | 1-DEAZA-ADENOSINE, CHLORIDE ION, Fluorinase, ... | Authors: | Mann, G, O'Hagan, D, Naismith, J.H, Bandaranayaka, N. | Deposit date: | 2016-08-02 | Release date: | 2016-08-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Identification of fluorinases from Streptomyces sp MA37, Norcardia brasiliensis, and Actinoplanes sp N902-109 by genome mining. Chembiochem, 15, 2014
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5LXQ
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![BU of 5lxq by Molmil](/molmil-images/mine/5lxq) | Structure of PRL-1 in complex with the Bateman domain of CNNM2 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Metal transporter CNNM2, Protein tyrosine phosphatase type IVA 1, ... | Authors: | GIMENEZ-Mascarell, P, Oyenarte, I, Hardy, S, Breiderhoff, T, Stuiver, M, Kostantin, E, Diercks, T, Pey, A.L, Ereno-ORBEA, J, Martinez-Chantar, M.L, Khalaf-Nazzal, R, Claverie-Martin, F, Muller, D, Tremblay, M, Martinez-Cruz, L.A. | Deposit date: | 2016-09-22 | Release date: | 2016-12-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.335 Å) | Cite: | Structural Basis of the Oncogenic Interaction of Phosphatase PRL-1 with the Magnesium Transporter CNNM2. J. Biol. Chem., 292, 2017
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5LPZ
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![BU of 5lpz by Molmil](/molmil-images/mine/5lpz) | |
5LTI
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![BU of 5lti by Molmil](/molmil-images/mine/5lti) | |
5M0P
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![BU of 5m0p by Molmil](/molmil-images/mine/5m0p) | Crystal structure of cytochrome P450 OleT F79A in complex with arachidonic acid | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, SODIUM ION, Terminal olefin-forming fatty acid decarboxylase, ... | Authors: | Tee, K.L, Munro, A, Matthews, S, Leys, D, Levy, C. | Deposit date: | 2016-10-05 | Release date: | 2017-01-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Catalytic Determinants of Alkene Production by the Cytochrome P450 Peroxygenase OleTJE. J. Biol. Chem., 292, 2017
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5LFP
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![BU of 5lfp by Molmil](/molmil-images/mine/5lfp) | Crystal Structure of the Bacterial Proteasome Activator Bpa of Mycobacterium tuberculosis (space group P6322, SeMet) | Descriptor: | Bacterial proteasome activator | Authors: | Bolten, M, Delley, C.L, Leibundgut, M, Boehringer, D, Ban, N, Weber-Ban, E. | Deposit date: | 2016-07-04 | Release date: | 2016-11-23 | Last modified: | 2016-12-14 | Method: | X-RAY DIFFRACTION (3.303 Å) | Cite: | Structural Analysis of the Bacterial Proteasome Activator Bpa in Complex with the 20S Proteasome. Structure, 24, 2016
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4O9Y
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![BU of 4o9y by Molmil](/molmil-images/mine/4o9y) | Crystal Structure of TcdA1 | Descriptor: | TcdA1 | Authors: | Meusch, D, Gatsogiannis, C, Efremov, R.G, Lang, A.E, Hofnagel, O, Vetter, I.R, Aktories, K, Raunser, S. | Deposit date: | 2014-01-03 | Release date: | 2014-02-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.502 Å) | Cite: | Mechanism of Tc toxin action revealed in molecular detail. Nature, 508, 2014
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6ZPA
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![BU of 6zpa by Molmil](/molmil-images/mine/6zpa) | Cyanophage S-2L HD phosphohydrolase (DatZ) bound to dA and one catalytic Zn2+ ion | Descriptor: | (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol, DatZ, LITHIUM ION, ... | Authors: | Czernecki, D, Legrand, P, Delarue, M. | Deposit date: | 2020-07-08 | Release date: | 2021-03-03 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (0.86000258 Å) | Cite: | How cyanophage S-2L rejects adenine and incorporates 2-aminoadenine to saturate hydrogen bonding in its DNA. Nat Commun, 12, 2021
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6ZPC
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![BU of 6zpc by Molmil](/molmil-images/mine/6zpc) | Cyanophage S-2L HD phosphohydrolase (DatZ) bound to dATP | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DatZ, LITHIUM ION, ... | Authors: | Czernecki, D, Legrand, P, Delarue, M. | Deposit date: | 2020-07-08 | Release date: | 2021-03-03 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.2683593 Å) | Cite: | How cyanophage S-2L rejects adenine and incorporates 2-aminoadenine to saturate hydrogen bonding in its DNA. Nat Commun, 12, 2021
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6ZP9
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6ZPB
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![BU of 6zpb by Molmil](/molmil-images/mine/6zpb) | Cyanophage S-2L HD phosphohydrolase (DatZ) bound to dA and two catalytic Co2+ ions | Descriptor: | (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol, COBALT (II) ION, DatZ | Authors: | Czernecki, D, Legrand, P, Delarue, M. | Deposit date: | 2020-07-08 | Release date: | 2021-03-03 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.72097385 Å) | Cite: | How cyanophage S-2L rejects adenine and incorporates 2-aminoadenine to saturate hydrogen bonding in its DNA. Nat Commun, 12, 2021
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7A9A
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![BU of 7a9a by Molmil](/molmil-images/mine/7a9a) | Crystal structure of rubredoxin B (Rv3250c) from Mycobacterium tuberculosis | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Vakhrameev, D, Kavaleuski, A, Bukhdruker, S, Marin, E, Sushko, T, Grabovec, I.P, Gilep, A, Strushkevich, N, Borshchevskiy, V. | Deposit date: | 2020-09-01 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | A new twist of rubredoxin function in M. tuberculosis. Bioorg.Chem., 109, 2021
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5LG7
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![BU of 5lg7 by Molmil](/molmil-images/mine/5lg7) | Solution NMR structure of Tryptophan to Arginine mutant of Arkadia RING domain | Descriptor: | E3 ubiquitin-protein ligase Arkadia, ZINC ION | Authors: | Birkou, M, Chasapis, C.T, Loutsidou, A.K, Bentrop, D, Lelli, M, Herrmann, T, Episkopou, V, Spyroulias, G.A. | Deposit date: | 2016-07-06 | Release date: | 2017-06-28 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | A Residue Specific Insight into the Arkadia E3 Ubiquitin Ligase Activity and Conformational Plasticity. J. Mol. Biol., 429, 2017
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