7AMD
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![BU of 7amd by Molmil](/molmil-images/mine/7amd) | In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction reveals key determinants for inhibitor design | Descriptor: | Choline O-acetyltransferase, SODIUM ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate | Authors: | Allgardsson, A, Ekstrom, F.J, Wiktelius, D, Bergstrom, T, Hoster, N, Akfur, C, Forsgren, N, Lejon, C, Hedenstrom, M, Linusson, A. | Deposit date: | 2020-10-08 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | In Situ Assembly of Choline Acetyltransferase Ligands by a Hydrothiolation Reaction Reveals Key Determinants for Inhibitor Design. Angew.Chem.Int.Ed.Engl., 60, 2021
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6TSZ
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![BU of 6tsz by Molmil](/molmil-images/mine/6tsz) | The ULK4 Pseudokinase Domain Bound To ATPgammaS | Descriptor: | PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Serine/threonine-protein kinase ULK4 | Authors: | Preuss, F, Chatterjee, D, Mathea, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Knapp, S. | Deposit date: | 2019-12-22 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Nucleotide Binding, Evolutionary Insights, and Interaction Partners of the Pseudokinase Unc-51-like Kinase 4. Structure, 28, 2020
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7B34
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![BU of 7b34 by Molmil](/molmil-images/mine/7b34) | MST3 in complex with compound MRIA12 | Descriptor: | 1,2-ETHANEDIOL, 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-28 | Release date: | 2020-12-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors. J.Med.Chem., 64, 2021
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5OEE
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![BU of 5oee by Molmil](/molmil-images/mine/5oee) | Structure of large terminase from the thermophilic bacteriophage D6E (Crystal form 3) | Descriptor: | Large subunit terminase, SODIUM ION | Authors: | Xu, R.G, Jenkins, H.T, Greive, S.J, Antson, A.A. | Deposit date: | 2017-07-07 | Release date: | 2017-10-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of the large terminase from a hyperthermophilic virus reveals a unique mechanism for oligomerization and ATP hydrolysis. Nucleic Acids Res., 45, 2017
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5OHF
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![BU of 5ohf by Molmil](/molmil-images/mine/5ohf) | Globin sensor domain of AfGcHK (FeIII form) in complex with cyanide, partially reduced | Descriptor: | CHLORIDE ION, CYANIDE ION, Globin-coupled histidine kinase, ... | Authors: | Skalova, T, Kolenko, P, Dohnalek, J, Stranava, M, Martinkova, M. | Deposit date: | 2017-07-16 | Release date: | 2017-11-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Coordination and redox state-dependent structural changes of the heme-based oxygen sensor AfGcHK associated with intraprotein signal transduction. J. Biol. Chem., 292, 2017
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7ANV
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5OF9
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![BU of 5of9 by Molmil](/molmil-images/mine/5of9) | Crystal structure of human MORC2 (residues 1-603) | Descriptor: | MAGNESIUM ION, MORC family CW-type zinc finger protein 2, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Douse, C.H, Shamin, M, Modis, Y. | Deposit date: | 2017-07-10 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.807 Å) | Cite: | Neuropathic MORC2 mutations perturb GHKL ATPase dimerization dynamics and epigenetic silencing by multiple structural mechanisms. Nat Commun, 9, 2018
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5OG3
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![BU of 5og3 by Molmil](/molmil-images/mine/5og3) | Cu nitrite reductase serial data at varying temperatures RT 0.15MGy | Descriptor: | ACETATE ION, COPPER (II) ION, Copper-containing nitrite reductase, ... | Authors: | Horrell, S, Kekilli, D, Strange, R.W, Hough, M.A. | Deposit date: | 2017-07-11 | Release date: | 2018-05-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ, 5, 2018
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7AF1
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![BU of 7af1 by Molmil](/molmil-images/mine/7af1) | The structure of Artemis/SNM1C/DCLRE1C with 2 Zinc ions | Descriptor: | 1,2-ETHANEDIOL, Protein artemis, ZINC ION | Authors: | Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-19 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition. Nucleic Acids Res., 49, 2021
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5OJM
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![BU of 5ojm by Molmil](/molmil-images/mine/5ojm) | Structure of a chimaeric beta3-alpha5 GABAA receptor in complex with nanobody Nb25 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Human GABAA receptor chimera beta3-alpha5,Gamma-aminobutyric acid receptor subunit beta-3,Gamma-aminobutyric acid receptor subunit alpha-5, Nanobody Nb25, ... | Authors: | Miller, P.S, Scott, S, Masiulis, S, De Colibus, L, Pardon, E, Steyaert, J, Aricescu, A.R. | Deposit date: | 2017-07-21 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural basis for GABAA receptor potentiation by neurosteroids. Nat. Struct. Mol. Biol., 24, 2017
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7AFU
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![BU of 7afu by Molmil](/molmil-images/mine/7afu) | The structure of Artemis variant H33A | Descriptor: | 1,2-ETHANEDIOL, Protein artemis, ZINC ION | Authors: | Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-20 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition. Nucleic Acids Res., 49, 2021
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5OGG
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![BU of 5ogg by Molmil](/molmil-images/mine/5ogg) | Cu nitrite reductase serial data at varying temperatures RT 0.30MGy | Descriptor: | ACETATE ION, COPPER (II) ION, Copper-containing nitrite reductase, ... | Authors: | Horrell, S, Kekilli, D, Strange, R.W, Hough, M.A. | Deposit date: | 2017-07-13 | Release date: | 2018-05-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ, 5, 2018
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5OKK
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![BU of 5okk by Molmil](/molmil-images/mine/5okk) | Conservatively refined structure of Gan1D-WT, a putative 6-phospho-beta-galactosidase from Geobacillus stearothermophilus, in complex with 6-phospho-beta-galactose | Descriptor: | 6-O-phosphono-beta-D-galactopyranose, GLYCEROL, IMIDAZOLE, ... | Authors: | Lansky, S, Zehavi, A, Shoham, Y, Shoham, G. | Deposit date: | 2017-07-25 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structural basis for enzyme bifunctionality - the case of Gan1D from Geobacillus stearothermophilus. FEBS J., 284, 2017
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7AHY
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5OKP
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7AID
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![BU of 7aid by Molmil](/molmil-images/mine/7aid) | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND D-ASPARTATE TENOFOVIR | Descriptor: | D-Aspartate Tenofovir, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-26 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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5OHX
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![BU of 5ohx by Molmil](/molmil-images/mine/5ohx) | Structure of active cystathionine B-synthase from Apis mellifera | Descriptor: | Cystathionine beta-synthase, PROTOPORPHYRIN IX CONTAINING FE, PYRIDOXAL-5'-PHOSPHATE | Authors: | Gimenez-Mascarell, P, Majtan, T, Oyenarte, I, Ereno-Orbea, J, Majtan, J, Kraus, J.P, Klaudiny, J, Martinez-Cruz, L.A. | Deposit date: | 2017-07-18 | Release date: | 2018-01-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of cystathionine beta-synthase from honeybee Apis mellifera. J. Struct. Biol., 202, 2018
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7AK3
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![BU of 7ak3 by Molmil](/molmil-images/mine/7ak3) | CLK1 bound with CAF052 | Descriptor: | Dual specificity protein kinase CLK1, ~{N}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-09-29 | Release date: | 2020-11-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure and Inhibitor Identifications Reveal Targeting Opportunity for the Atypical MAPK Kinase ERK3. Int J Mol Sci, 21, 2020
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6UM3
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5OIP
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5OLQ
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![BU of 5olq by Molmil](/molmil-images/mine/5olq) | Rhamnogalacturonan lyase | Descriptor: | CALCIUM ION, PHOSPHATE ION, Rhamnogalacturonan lyase | Authors: | Basle, A, Luis, A.S, Gilbert, H.J. | Deposit date: | 2017-07-28 | Release date: | 2017-11-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Dietary pectic glycans are degraded by coordinated enzyme pathways in human colonic Bacteroides. Nat Microbiol, 3, 2018
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6ULL
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![BU of 6ull by Molmil](/molmil-images/mine/6ull) | BshB from Bacillus subtilis complexed with a substrate analogue | Descriptor: | (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucopyranosyl}oxy)butanedioic acid, N-acetyl-alpha-D-glucosaminyl L-malate deacetylase 1, SULFATE ION, ... | Authors: | Cook, P.D, Castleman, M.M, Woodward, R.L. | Deposit date: | 2019-10-08 | Release date: | 2020-01-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | X-ray crystallographic structure of BshB, the zinc-dependent deacetylase involved in bacillithiol biosynthesis. Protein Sci., 29, 2020
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6ULS
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![BU of 6uls by Molmil](/molmil-images/mine/6uls) | BRD4-BD1 in complex with the a diacetylated-E2F1 peptide | Descriptor: | Bromodomain-containing protein 4, Diacetylated E2F1 Peptide (K117ac and K120ac) | Authors: | Patel, K, Low, J.K.K, Mackay, J.P. | Deposit date: | 2019-10-08 | Release date: | 2020-08-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | BET-Family Bromodomains Can Recognize Diacetylated Sequences from Transcription Factors Using a Conserved Mechanism. Biochemistry, 60, 2021
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6ULX
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7AP1
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![BU of 7ap1 by Molmil](/molmil-images/mine/7ap1) | Klebsiella pneumoniae Seryl-tRNA synthetase in Complex with Compound SerS7HMDDA | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Serine-tRNA ligase, ... | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2020-10-15 | Release date: | 2020-11-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Synthesis and Biological Evaluation of 1,3-Dideazapurine-Like 7-Amino-5-Hydroxymethyl-Benzimidazole Ribonucleoside Analogues as Aminoacyl-tRNA Synthetase Inhibitors. Molecules, 25, 2020
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