6DJ2
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![BU of 6dj2 by Molmil](/molmil-images/mine/6dj2) | HIV-1 protease with single mutation L76V in complex with Lopinavir | Descriptor: | CHLORIDE ION, HIV-1 protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, ... | Authors: | Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T. | Deposit date: | 2018-05-24 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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6DKP
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![BU of 6dkp by Molmil](/molmil-images/mine/6dkp) | The complex among DMF5(alpha-D26Y, alpha-Y50A,beta-L98W) TCR, human Class I MHC HLA-A2 and MART-1(26-35)(A27L) peptide | Descriptor: | Beta-2-microglobulin, DMF5 T-cell Receptor Alpha Chain fusion, DMF5 T-cell Receptor Beta Chain fusion, ... | Authors: | Hellman, L.M, Singh, N.K. | Deposit date: | 2018-05-30 | Release date: | 2019-04-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.966 Å) | Cite: | Improving T Cell Receptor On-Target Specificity via Structure-Guided Design. Mol. Ther., 27, 2019
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6DMR
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6DAR
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![BU of 6dar by Molmil](/molmil-images/mine/6dar) | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | Descriptor: | DIMETHYL SULFOXIDE, N-(cyclopropylmethyl)-N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}-3-methoxybenzamide, SULFATE ION, ... | Authors: | Phan, J, Fesik, S.W. | Deposit date: | 2018-05-01 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design. J. Med. Chem., 61, 2018
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6DNA
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![BU of 6dna by Molmil](/molmil-images/mine/6dna) | Crystal structure of T110A mutant human Glutamate oxaloacetate transaminase 1 (GOT1) | Descriptor: | Aspartate aminotransferase, cytoplasmic, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Assar, Z, Holt, M.C, Stein, A.J, Lairson, L, Lyssiotis, C.A. | Deposit date: | 2018-06-06 | Release date: | 2018-11-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Biochemical Characterization and Structure-Based Mutational Analysis Provide Insight into the Binding and Mechanism of Action of Novel Aspartate Aminotransferase Inhibitors. Biochemistry, 57, 2018
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6DO6
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![BU of 6do6 by Molmil](/molmil-images/mine/6do6) | NMR solution structure of wild type apo hFABP1 at 308 K | Descriptor: | Fatty acid-binding protein, liver | Authors: | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | Deposit date: | 2018-06-09 | Release date: | 2018-12-26 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists. J. Biol. Chem., 294, 2019
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8OKX
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![BU of 8okx by Molmil](/molmil-images/mine/8okx) | Structure of cGAS in complex with SPSB3-ELOBC | Descriptor: | Cyclic GMP-AMP synthase, Elongin-B, Elongin-C, ... | Authors: | Xu, P.B, Ablasser, A. | Deposit date: | 2023-03-29 | Release date: | 2024-02-14 | Last modified: | 2024-04-10 | Method: | ELECTRON MICROSCOPY (3.51 Å) | Cite: | The CRL5-SPSB3 ubiquitin ligase targets nuclear cGAS for degradation. Nature, 627, 2024
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6DBP
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6D4O
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![BU of 6d4o by Molmil](/molmil-images/mine/6d4o) | Eubacterium eligens beta-glucuronidase bound to an amoxapine-glucuronide conjugate | Descriptor: | (5aR,9aR)-2-chloro-11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5a,6,9,9a-tetrahydrodibenzo[b,f][1,4]oxazepine, Beta-glucuronidase, CHLORIDE ION, ... | Authors: | Pellock, S.J, Walton, W.G, Redinbo, M.R. | Deposit date: | 2018-04-18 | Release date: | 2018-07-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Gut Microbial beta-Glucuronidase Inhibition via Catalytic Cycle Interception. ACS Cent Sci, 4, 2018
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6D5J
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![BU of 6d5j by Molmil](/molmil-images/mine/6d5j) | Ras:SOS:Ras in complex with a small molecule activator | Descriptor: | 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole, FORMIC ACID, GLYCEROL, ... | Authors: | Phan, J, Hodges, T, Fesik, S.W. | Deposit date: | 2018-04-19 | Release date: | 2018-09-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.751 Å) | Cite: | Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS. J. Med. Chem., 61, 2018
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7CW1
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6DEB
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![BU of 6deb by Molmil](/molmil-images/mine/6deb) | Crystal Structure of Bifunctional Enzyme FolD-Methylenetetrahydrofolate Dehydrogenase/Cyclohydrolase in the Complex with Methotrexate from Campylobacter jejuni | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional protein FolD, ... | Authors: | Kim, Y, Makowska-Grzyska, M, Maltseva, N, Grimshaw, S, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2018-05-11 | Release date: | 2018-05-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal Structure of Bifunctional Enzyme FolD-Methylenetetrahydrofolate Dehydrogenase/Cyclohydrolase in the Complex with Methotrexate from Campylobacter jejuni To Be Published
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7CGT
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6DEM
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6D6N
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![BU of 6d6n by Molmil](/molmil-images/mine/6d6n) | The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 16 | Descriptor: | 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-methoxybenzoate, PHENYLALANINE, Transcriptional activator protein LasR | Authors: | Dong, S.H, Nair, S.K. | Deposit date: | 2018-04-21 | Release date: | 2018-08-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structural and Biochemical Studies of Non-native Agonists of the LasR Quorum-Sensing Receptor Reveal an L3 Loop "Out" Conformation for LasR. Cell Chem Biol, 25, 2018
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8OL1
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6DGT
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![BU of 6dgt by Molmil](/molmil-images/mine/6dgt) | Selective PI3K beta inhibitor bound to PI3K delta | Descriptor: | 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Somoza, J, Villasenor, A, McGrath, M. | Deposit date: | 2018-05-18 | Release date: | 2018-08-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.601 Å) | Cite: | Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3-Kinase (PI3K) beta Inhibitor. J. Med. Chem., 61, 2018
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6D8N
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6DHI
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6D8V
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![BU of 6d8v by Molmil](/molmil-images/mine/6d8v) | Methyl-accepting Chemotaxis protein X | Descriptor: | 1,1-DIMETHYL-PROLINIUM, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Probable chemoreceptor (Methyl-accepting chemotaxis) transmembrane protein | Authors: | Shrestha, M, Schubot, F.D. | Deposit date: | 2018-04-27 | Release date: | 2019-04-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of the sensory domain of McpX fromSinorhizobium meliloti, the first known bacterial chemotactic sensor for quaternary ammonium compounds. Biochem. J., 475, 2018
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6DHU
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![BU of 6dhu by Molmil](/molmil-images/mine/6dhu) | Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment ZT0911 from cocktail soak | Descriptor: | 1,2-ETHANEDIOL, Tyrosyl-DNA phosphodiesterase 1, benzene-1,2,4-tricarboxylic acid | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-05-21 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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6DIE
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![BU of 6die by Molmil](/molmil-images/mine/6die) | Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment benzene-1,2,4-tricarboxylic acid from single soak | Descriptor: | 1,2-ETHANEDIOL, Tdp1 catalytic domain (residues 149-609), benzene-1,2,4-tricarboxylic acid | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-05-23 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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6DIQ
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7CT3
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![BU of 7ct3 by Molmil](/molmil-images/mine/7ct3) | Crystal Structure of MglC from Myxococcus xanthus | Descriptor: | Mutual gliding motility protein C (MglC), SODIUM ION | Authors: | Thakur, K.G, Kapoor, S, Kodesia, A. | Deposit date: | 2020-08-17 | Release date: | 2021-01-27 | Last modified: | 2021-07-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural characterization of Myxococcus xanthus MglC, a component of the polarity control system, and its interactions with its paralog MglB. J.Biol.Chem., 296, 2021
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6DIW
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![BU of 6diw by Molmil](/molmil-images/mine/6diw) | Crystal structure of HCV NS3/4A D168A protease in complex with P4-1 (AJ-71) | Descriptor: | 1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, 16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6- yl]carbamate, GLYCEROL, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-05-23 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope To Be Published
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