8Q3X
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![BU of 8q3x by Molmil](/molmil-images/mine/8q3x) | Structure of Nucleosome Core with a Bound Metallopeptide Conjugate (Kaposi Sarcoma Associated Herpesvirus LANA Peptide-Au[I] Compound) | Descriptor: | 4-diphenylphosphanylbenzoic acid, DNA (145-MER), GOLD ION, ... | Authors: | De Falco, L, Batchelor, L.K, Dyson, P.J, Davey, C.A. | Deposit date: | 2023-08-04 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | Viral peptide conjugates for metal-warhead delivery to chromatin. Rsc Adv, 14, 2024
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6QLE
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![BU of 6qle by Molmil](/molmil-images/mine/6qle) | Structure of inner kinetochore CCAN complex | Descriptor: | Central kinetochore subunit CTF3,Inner kinetochore subunit CTF3,Central kinetochore subunit CTF3,Inner kinetochore subunit CTF3, Central kinetochore subunit MCM16,Central kinetochore subunit MCM16,Inner kinetochore subunit MCM16,Mcm16p, Inner kinetochore subunit AME1,Inner kinetochore subunit AME1,Inner kinetochore subunit AME1,Inner kinetochore subunit AME1, ... | Authors: | Yan, K, Yang, J, Zhang, Z, McLaughlin, S.H, Chang, L, Fasci, D, Heck, A.J.R, Barford, D. | Deposit date: | 2019-01-31 | Release date: | 2019-10-02 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.55 Å) | Cite: | Structure of the inner kinetochore CCAN complex assembled onto a centromeric nucleosome. Nature, 574, 2019
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8SI8
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![BU of 8si8 by Molmil](/molmil-images/mine/8si8) | Cryo-EM structure of TRPM7 N1098Q mutant in GDN detergent in complex with inhibitor VER155008 in closed state | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, ... | Authors: | Nadezhdin, K.D, Neuberger, A, Sobolevsky, A.I. | Deposit date: | 2023-04-14 | Release date: | 2023-05-17 | Last modified: | 2023-05-24 | Method: | ELECTRON MICROSCOPY (2.99 Å) | Cite: | Structural mechanisms of TRPM7 activation and inhibition. Nat Commun, 14, 2023
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6PZM
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![BU of 6pzm by Molmil](/molmil-images/mine/6pzm) | |
6Q13
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![BU of 6q13 by Molmil](/molmil-images/mine/6q13) | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ... | Authors: | Davies, D.R, Dranow, D.M. | Deposit date: | 2019-08-02 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties. J.Med.Chem., 63, 2020
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3W4R
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![BU of 3w4r by Molmil](/molmil-images/mine/3w4r) | Crystal structure of an insect chitinase from the Asian corn borer, Ostrinia furnacalis | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Chitinase | Authors: | Chen, L, Liu, T, Zhou, Y, Shen, X, Yang, Q. | Deposit date: | 2013-01-10 | Release date: | 2014-02-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural characteristics of an insect group I chitinase, an enzyme indispensable to moulting Acta Crystallogr.,Sect.D, 70, 2014
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6Q63
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![BU of 6q63 by Molmil](/molmil-images/mine/6q63) | BT0459 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-hexosaminidase, CALCIUM ION, ... | Authors: | Basle, A, Crouch, L, Bolam, D. | Deposit date: | 2018-12-10 | Release date: | 2019-05-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Complex N-glycan breakdown by gut Bacteroides involves an extensive enzymatic apparatus encoded by multiple co-regulated genetic loci. Nat Microbiol, 4, 2019
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6Q4E
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![BU of 6q4e by Molmil](/molmil-images/mine/6q4e) | CDK2 in complex with FragLite33 | Descriptor: | 6-iodanyl-7~{H}-purin-2-amine, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4K
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![BU of 6q4k by Molmil](/molmil-images/mine/6q4k) | CDK2 in complex with FragLite38 | Descriptor: | (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid, 1,2-ETHANEDIOL, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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8SOJ
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![BU of 8soj by Molmil](/molmil-images/mine/8soj) | |
6X4W
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![BU of 6x4w by Molmil](/molmil-images/mine/6x4w) | Mfd-bound E.coli RNA polymerase elongation complex - III state | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (64-MER), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Llewellyn, E, Chen, J, Kang, J.Y, Darst, S.A. | Deposit date: | 2020-05-24 | Release date: | 2021-02-03 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structural basis for transcription complex disruption by the Mfd translocase. Elife, 10, 2021
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8SOK
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![BU of 8sok by Molmil](/molmil-images/mine/8sok) | |
6QAO
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![BU of 6qao by Molmil](/molmil-images/mine/6qao) | |
6QC6
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![BU of 6qc6 by Molmil](/molmil-images/mine/6qc6) | Ovine respiratory complex I FRC open class 1 | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Acyl carrier protein, ... | Authors: | Letts, J.A, Sazanov, L.A. | Deposit date: | 2018-12-27 | Release date: | 2019-08-21 | Last modified: | 2019-10-02 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk. Mol.Cell, 75, 2019
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6Q8T
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![BU of 6q8t by Molmil](/molmil-images/mine/6q8t) | Cryo structure of HEWL at 81 kGy | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Lysozyme C | Authors: | de la Mora, E, Coquelle, N, Bury, C.S, Rosenthal, M, Garman, E.F, Burghammer, M, Colletier, J.P, Weik, M. | Deposit date: | 2018-12-16 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.74008667 Å) | Cite: | Radiation damage and dose limits in serial synchrotron crystallography at cryo- and room temperatures. Proc.Natl.Acad.Sci.USA, 117, 2020
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8SOR
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![BU of 8sor by Molmil](/molmil-images/mine/8sor) | Structure of human PI3KC3-C1 complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Beclin 1-associated autophagy-related key regulator, Beclin-1, ... | Authors: | Chen, M, Hurley, J.H. | Deposit date: | 2023-04-29 | Release date: | 2023-06-21 | Last modified: | 2023-06-28 | Method: | ELECTRON MICROSCOPY (3.96 Å) | Cite: | Structure and activation of the human autophagy-initiating ULK1C:PI3KC3-C1 supercomplex bioRxiv, 2023
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8SOI
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![BU of 8soi by Molmil](/molmil-images/mine/8soi) | Structure of human ULK1 complex core (2:1:1 stoichiometry) | Descriptor: | Autophagy-related protein 13, RB1-inducible coiled-coil protein 1, Serine/threonine-protein kinase ULK1 | Authors: | Chen, M, Hurley, J.H. | Deposit date: | 2023-04-28 | Release date: | 2023-06-21 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Structure and activation of the human autophagy-initiating ULK1C:PI3KC3-C1 supercomplex bioRxiv, 2023
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8SO2
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![BU of 8so2 by Molmil](/molmil-images/mine/8so2) | Human CYP3A4 bound to a substrate | Descriptor: | CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2023-04-28 | Release date: | 2023-08-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Interaction of CYP3A4 with caffeine: First insights into multiple substrate binding. J.Biol.Chem., 299, 2023
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8SO1
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![BU of 8so1 by Molmil](/molmil-images/mine/8so1) | Human CYP3A4 bound to three caffeine molecules | Descriptor: | CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2023-04-28 | Release date: | 2023-08-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Interaction of CYP3A4 with caffeine: First insights into multiple substrate binding. J.Biol.Chem., 299, 2023
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6YWZ
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![BU of 6ywz by Molmil](/molmil-images/mine/6ywz) | Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid | Descriptor: | 2-[(~{E})-(4-oxidanylidenebutanoylhydrazinylidene)methyl]benzoic acid, ARGININE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Hegedus, Z, Hobor, F, Shoemark, D.K, Celis, S, Lian, L.J, Trinh, C.H, Sessions, R.B, Edwards, T.A, Wilson, A.J. | Deposit date: | 2020-04-30 | Release date: | 2021-01-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation. Chem Sci, 12, 2021
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8OX1
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![BU of 8ox1 by Molmil](/molmil-images/mine/8ox1) | Structure of TRF1core in complex with telomeric nucleosome | Descriptor: | Histone H2A type 1-C, Histone H2B type 1-C/E/F/G/I, Histone H3.1, ... | Authors: | Hu, H, van Roon, A.M.M, Ghanim, G.E, Ahsan, B, Oluwole, A, Peak-Chew, S, Robinson, C.V, Nguyen, T.H.D. | Deposit date: | 2023-04-28 | Release date: | 2023-08-30 | Last modified: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Structural basis of telomeric nucleosome recognition by shelterin factor TRF1. Sci Adv, 9, 2023
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4A92
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![BU of 4a92 by Molmil](/molmil-images/mine/4a92) | Full-length HCV NS3-4A protease-helicase in complex with a macrocyclic protease inhibitor. | Descriptor: | (1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERIDINE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINYL-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADECAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETRAAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL 4-FLUOROISOINDOLINE, SERINE PROTEASE NS3, ZINC ION | Authors: | Schiering, N, D'Arcy, A, Simic, O, Eder, J, Raman, P, Svergun, D.I, Bodendorf, U. | Deposit date: | 2011-11-23 | Release date: | 2011-12-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | A Macrocyclic Hcv Ns3/4A Protease Inhibitor Interacts with Protease and Helicase Residues in the Complex with its Full- Length Target. Proc.Natl.Acad.Sci.USA, 108, 2011
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2B0M
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![BU of 2b0m by Molmil](/molmil-images/mine/2b0m) | Human dihydroorotate dehydrogenase bound to a novel inhibitor | Descriptor: | 3-AMIDO-5-BIPHENYL-BENZOIC ACID, Dihydroorotate dehydrogenase, mitochondrial, ... | Authors: | Hurt, D.E, Sutton, A.E, Clardy, J. | Deposit date: | 2005-09-14 | Release date: | 2005-09-27 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Brequinar derivatives and species-specific drug design for dihydroorotate dehydrogenase. Bioorg.Med.Chem.Lett., 16, 2006
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6YX1
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![BU of 6yx1 by Molmil](/molmil-images/mine/6yx1) | Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid | Descriptor: | 2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid, ARGININE, LEUCINE, ... | Authors: | Hegedus, Z, Hobor, F, Shoemark, D.K, Celis, S, Lian, L.J, Trinh, C.H, Sessions, R.B, Edwards, T.A, Wilson, A.J. | Deposit date: | 2020-04-30 | Release date: | 2021-01-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation. Chem Sci, 12, 2021
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6ZA4
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![BU of 6za4 by Molmil](/molmil-images/mine/6za4) | M. tuberculosis salicylate synthase MbtI in complex with 5-(3-cyanophenyl)furan-2-carboxylate | Descriptor: | 5-(3-cyanophenyl)furan-2-carboxylic acid, CHLORIDE ION, Salicylate synthase | Authors: | Mori, M, Villa, S, Meneghetti, F, Bellinzoni, M. | Deposit date: | 2020-06-04 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.092 Å) | Cite: | Shedding X-ray Light on the Role of Magnesium in the Activity ofMycobacterium tuberculosisSalicylate Synthase (MbtI) for Drug Design. J.Med.Chem., 63, 2020
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