8KI1
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![BU of 8ki1 by Molmil](/molmil-images/mine/8ki1) | Crystal structure of the holo form of the hemophore HasA from Pseudomonas protegens Pf-5 | Descriptor: | GLYCEROL, Heme acquisition protein HasAp, PHOSPHATE ION, ... | Authors: | Shisaka, Y, Inaba, H, Sugimoto, H, Shoji, O. | Deposit date: | 2023-08-22 | Release date: | 2024-03-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Heme-substituted protein assembly bridged by synthetic porphyrin: achieving controlled configuration while maintaining rotational freedom. Rsc Adv, 14, 2024
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8K14
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![BU of 8k14 by Molmil](/molmil-images/mine/8k14) | X-ray crystal structure of 18a in BRD4(1) | Descriptor: | 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, Bromodomain-containing protein 4 | Authors: | Xu, H, Shen, H, Zhang, Y, Xu, Y, Li, R. | Deposit date: | 2023-07-10 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Discovery of (R)-4-(8-methoxy-2-methyl-1-(1-phenylethy)-1H-imidazo[4,5-c]quinnolin-7-yl)-3,5-dimethylisoxazole as a potent and selective BET inhibitor for treatment of acute myeloid leukemia (AML) guided by FEP calculation. Eur.J.Med.Chem., 263, 2024
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8BJI
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![BU of 8bji by Molmil](/molmil-images/mine/8bji) | chimera of ExoY Nucleotidyl Cyclase domain from Vibrio nigripulchritudo fused to a proline-Rich-Domain (PRD) and profilin, bound to ADP-Mg-actin and a sulfate ion | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-DIPHOSPHATE, Actin, ... | Authors: | Teixeira-Nunes, M, Renault, L, Retailleau, P. | Deposit date: | 2022-11-04 | Release date: | 2023-09-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Functional and structural insights into the multi-step activation and catalytic mechanism of bacterial ExoY nucleotidyl cyclase toxins bound to actin-profilin. Plos Pathog., 19, 2023
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7NPK
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![BU of 7npk by Molmil](/molmil-images/mine/7npk) | ALPHA-1 ANTITRYPSIN C232S COMPLEXED WITH CMPD3 | Descriptor: | Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxamide | Authors: | Chung, C. | Deposit date: | 2021-02-27 | Release date: | 2021-04-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding. Bioorg.Med.Chem.Lett., 41, 2021
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8PAF
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7NE2
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![BU of 7ne2 by Molmil](/molmil-images/mine/7ne2) | Crystal structure of class I SFP aldolase YihT from Salmonella enterica with SFP/ DHAP (Schiff base complex with active site Lys193) | Descriptor: | (2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexane-1-sulfonic acid, Sulfofructosephosphate aldolase, [(~{E})-2,3-bis(oxidanyl)prop-1-enyl] dihydrogen phosphate | Authors: | Sharma, M, Davies, G.J. | Deposit date: | 2021-02-03 | Release date: | 2021-04-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Molecular Basis of Sulfosugar Selectivity in Sulfoglycolysis. Acs Cent.Sci., 7, 2021
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8PA6
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![BU of 8pa6 by Molmil](/molmil-images/mine/8pa6) | |
5ZJB
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![BU of 5zjb by Molmil](/molmil-images/mine/5zjb) | |
8BJC
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![BU of 8bjc by Molmil](/molmil-images/mine/8bjc) | Full length structure of the apo-state LpMIP. | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | Authors: | Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A. | Deposit date: | 2022-11-03 | Release date: | 2023-09-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding. Int.J.Biol.Macromol., 252, 2023
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6OC8
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8BR1
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![BU of 8br1 by Molmil](/molmil-images/mine/8br1) | ExoY Nucleotidyl Cyclase domain from Vibrio nigripulchritudo MARTX toxin, bound to Latrunculin-B-ATP-Mg-actin, and 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE and 2 Mg ions | Descriptor: | 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | Authors: | Teixeira-Nunes, M, Renault, L, Retailleau, P. | Deposit date: | 2022-11-22 | Release date: | 2023-09-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.044 Å) | Cite: | Functional and structural insights into the multi-step activation and catalytic mechanism of bacterial ExoY nucleotidyl cyclase toxins bound to actin-profilin. Plos Pathog., 19, 2023
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6LDR
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![BU of 6ldr by Molmil](/molmil-images/mine/6ldr) | |
7S59
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![BU of 7s59 by Molmil](/molmil-images/mine/7s59) | Crystal structure of the tick evasin EVA-P974 complexed to a chimera made of human chemokines CCL7 and CCL8 | Descriptor: | Evasin P974, SULFATE ION, chimera protein of C-C motif chemokine 7 and C-C motif chemokine 8,C-C motif chemokine 7 | Authors: | Bhusal, R.P, Devkota, S.R, Aryal, P, Wilce, M.C.J, Stone, M.J. | Deposit date: | 2021-09-10 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structure-guided engineering of tick evasins for targeting chemokines in inflammatory diseases. Proc.Natl.Acad.Sci.USA, 119, 2022
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8OJS
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![BU of 8ojs by Molmil](/molmil-images/mine/8ojs) | Crystal structure of the human IgD Fab - structure Fab1 | Descriptor: | 1,2-ETHANEDIOL, Human IgD Fab heavy chain, Human IgD Fab light chain, ... | Authors: | Davies, A.M, Beavil, R.L, McDonnell, J.M. | Deposit date: | 2023-03-24 | Release date: | 2023-06-14 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Crystal structures of the human IgD Fab reveal insights into C H 1 domain diversity. Mol.Immunol., 159, 2023
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5ZJQ
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![BU of 5zjq by Molmil](/molmil-images/mine/5zjq) | Structure of AbdB/Exd complex bound to a 'Red14' DNA sequence | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*GP*AP*TP*TP*TP*AP*TP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*AP*TP*AP*AP*AP*TP*CP*AP*TP*GP*C)-3'), Homeobox protein abdominal-B, ... | Authors: | Baburajendran, N, Zeiske, T, Kaczynska, A, Mann, R, Honig, B, Shapiro, L, Palmer, A.G. | Deposit date: | 2018-03-22 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.443 Å) | Cite: | Intrinsic DNA Shape Accounts for Affinity Differences between Hox-Cofactor Binding Sites. Cell Rep, 24, 2018
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6TVG
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7S58
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![BU of 7s58 by Molmil](/molmil-images/mine/7s58) | Crystal Structure of the tick evasin EVA-P974 complexed to human chemokine CCL7 | Descriptor: | C-C motif chemokine 7, Evasin P974 | Authors: | Bhusal, R.P, Devkota, S.R, Aryal, P, Wilce, M.C.J, Stone, M.J. | Deposit date: | 2021-09-10 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structure-guided engineering of tick evasins for targeting chemokines in inflammatory diseases. Proc.Natl.Acad.Sci.USA, 119, 2022
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8OJU
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![BU of 8oju by Molmil](/molmil-images/mine/8oju) | Crystal structure of the human IgD Fab - structure Fab3 | Descriptor: | 1,2-ETHANEDIOL, Human IgD Fab heavy chain, Human IgD Fab light chain, ... | Authors: | Davies, A.M, Beavil, R.L, McDonnell, J.M. | Deposit date: | 2023-03-24 | Release date: | 2023-06-14 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structures of the human IgD Fab reveal insights into C H 1 domain diversity. Mol.Immunol., 159, 2023
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6OCQ
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![BU of 6ocq by Molmil](/molmil-images/mine/6ocq) | Crystal structure of RIP1 kinase in complex with a pyrrolidine | Descriptor: | 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one, Receptor-interacting serine/threonine-protein kinase 1, SULFATE ION | Authors: | Thorpe, J.H, Harris, P.A. | Deposit date: | 2019-03-25 | Release date: | 2019-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.793 Å) | Cite: | Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase. J.Med.Chem., 62, 2019
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8B53
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6TVP
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![BU of 6tvp by Molmil](/molmil-images/mine/6tvp) | Structure of Mycobacterium smegmatis alpha-maltose-1-phosphate synthase GlgM | Descriptor: | Alpha-maltose-1-phosphate synthase, SODIUM ION | Authors: | Syson, K, Stevenson, C.E.M, Lawson, D.M, Bornemann, S. | Deposit date: | 2020-01-10 | Release date: | 2020-04-22 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of the Mycobacterium smegmatis alpha-maltose-1-phosphate synthase GlgM. Acta Crystallogr.,Sect.F, 76, 2020
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7UDF
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7NF5
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![BU of 7nf5 by Molmil](/molmil-images/mine/7nf5) | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup C2. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2021-02-05 | Release date: | 2021-04-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
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6U3O
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![BU of 6u3o by Molmil](/molmil-images/mine/6u3o) | JR51 DQ2-p.aeru-alpha2a complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MHC class II HLA-DQ-alpha chain, MHC class II HLA-DQ-beta-1, ... | Authors: | Petersen, J, Rossjohn, J. | Deposit date: | 2019-08-22 | Release date: | 2019-12-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.743 Å) | Cite: | T cell receptor cross-reactivity between gliadin and bacterial peptides in celiac disease. Nat.Struct.Mol.Biol., 27, 2020
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8P7J
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![BU of 8p7j by Molmil](/molmil-images/mine/8p7j) | Crystal structure of MAP2K6 with a covalent compound GCL96 | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 6, N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide | Authors: | Wang, G.Q, Seidler, N, Roehm, S, Gehringer, M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-05-30 | Release date: | 2023-07-05 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of MAP2K6 with a covalent compound GCL96 To Be Published
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