6NJP
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![BU of 6njp by Molmil](/molmil-images/mine/6njp) | Structure of the assembled ATPase EscN in complex with its central stalk EscO from the enteropathogenic E. coli (EPEC) type III secretion system | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, EscO, ... | Authors: | Majewski, D.D, Worrall, L.J, Hong, C, Atkinson, C.E, Vuckovic, M, Watanabe, N, Yu, Z, Strynadka, N.C.J. | Deposit date: | 2019-01-03 | Release date: | 2019-02-20 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.29 Å) | Cite: | Cryo-EM structure of the homohexameric T3SS ATPase-central stalk complex reveals rotary ATPase-like asymmetry. Nat Commun, 10, 2019
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6CWE
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![BU of 6cwe by Molmil](/molmil-images/mine/6cwe) | Structure of alpha-GSA[8,6P] bound by CD1d and in complex with the Va14Vb8.2 TCR | Descriptor: | (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylhexyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wang, J, Zajonc, D. | Deposit date: | 2018-03-30 | Release date: | 2019-04-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Glycolipid recognition by iNKT cells To Be Published
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8PJ7
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![BU of 8pj7 by Molmil](/molmil-images/mine/8pj7) | MLLT3 in complex with compound PFI-6 | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | Authors: | Raux, B, Diaz-Saez, L, Huber, K.V.M, Fedorov, O, Owen, D.R, Londregan, A.T, Bountra, C, Edwards, A, Arrowsmith, C. | Deposit date: | 2023-06-22 | Release date: | 2023-11-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Discovery of PFI-6, a small-molecule chemical probe for the YEATS domain of MLLT1 and MLLT3. Bioorg.Med.Chem.Lett., 98, 2023
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4WKV
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![BU of 4wkv by Molmil](/molmil-images/mine/4wkv) | n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ | Descriptor: | Acyl-homoserine lactone acylase PvdQ, GLYCEROL, trihydroxy(octyl)borate(1-) | Authors: | Wu, R, Clevenger, K.D, Fast, W, Liu, D. | Deposit date: | 2014-10-03 | Release date: | 2014-11-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1434 Å) | Cite: | n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ. Biochemistry, 53, 2014
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6CQV
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![BU of 6cqv by Molmil](/molmil-images/mine/6cqv) | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with VX(+) and HI-6 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Bester, S.M, Guelta, M.A, Pegan, S.D, Height, J.J. | Deposit date: | 2018-03-16 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.601 Å) | Cite: | Structural Insights of Stereospecific Inhibition of Human Acetylcholinesterase by VX and Subsequent Reactivation by HI-6. Chem. Res. Toxicol., 31, 2018
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6NAF
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![BU of 6naf by Molmil](/molmil-images/mine/6naf) | De novo designed homo-trimeric amantadine-binding protein | Descriptor: | (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine, SODIUM ION, amantadine-binding protein | Authors: | Selvaraj, B, Park, J, Cuneo, M.J, Myles, D.A.A, Baker, D. | Deposit date: | 2018-12-05 | Release date: | 2019-12-18 | Last modified: | 2023-10-25 | Method: | NEUTRON DIFFRACTION (1.923 Å), X-RAY DIFFRACTION | Cite: | De novo design of a homo-trimeric amantadine-binding protein. Elife, 8, 2019
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5JTT
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![BU of 5jtt by Molmil](/molmil-images/mine/5jtt) | Crystal structure of GPb in complex with 8a | Descriptor: | (1S)-1,5-anhydro-1-(5-phenyl-1H-imidazol-2-yl)-D-glucitol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | Authors: | Kantsadi, A.L, Stravodimos, G.A, Chatzileontiadou, D.S.M, Leonidas, D.D. | Deposit date: | 2016-05-09 | Release date: | 2016-08-24 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthetic, enzyme kinetic, and protein crystallographic studies of C-beta-d-glucopyranosyl pyrroles and imidazoles reveal and explain low nanomolar inhibition of human liver glycogen phosphorylase. Eur.J.Med.Chem., 123, 2016
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7P0W
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![BU of 7p0w by Molmil](/molmil-images/mine/7p0w) | Crystal structure of a trapped Pab-AGOG/double-standed DNA covalent intermediate (DNA containing thymine opposite to lesion) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*AP*GP*AP*AP*AP*TP*AP*AP*A)-3'), DNA (5'-D(*TP*TP*TP*(PED)P*TP*TP*TP*CP*T)-3'), ... | Authors: | Coste, F, Goffinont, S, Flament, D, Castaing, B. | Deposit date: | 2021-06-30 | Release date: | 2022-07-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Structural and functional determinants of the archaeal 8-oxoguanine-DNA glycosylase AGOG for DNA damage recognition and processing. Nucleic Acids Res., 50, 2022
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7S22
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![BU of 7s22 by Molmil](/molmil-images/mine/7s22) | Crystal structure of alpha-COP-WD40 domain | Descriptor: | Coatomer subunit alpha | Authors: | Dey, D, Singh, S, Khan, S, Martin, M, Schnicker, N, Gakhar, L, Pierce, B, Hasan, S.S. | Deposit date: | 2021-09-02 | Release date: | 2022-02-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | An extended motif in the SARS-CoV-2 spike modulates binding and release of host coatomer in retrograde trafficking Commun Biol, 5, 2022
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6ZLB
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![BU of 6zlb by Molmil](/molmil-images/mine/6zlb) | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with Indole-3-carbinol | Descriptor: | 1~{H}-indol-3-ylmethanol, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Fata, F, Silvestri, I, Williams, D.L, Angelucci, F. | Deposit date: | 2020-06-30 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments. Acs Infect Dis., 7, 2021
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6CW6
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![BU of 6cw6 by Molmil](/molmil-images/mine/6cw6) | Structure of alpha-GC[8,18] bound by CD1d and in complex with the Va14Vb8.2 TCR | Descriptor: | (2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wang, J, Zajonc, D. | Deposit date: | 2018-03-29 | Release date: | 2019-04-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | A molecular switch in mouse CD1d modulates natural killer T cell activation by alpha-galactosylsphingamides. J.Biol.Chem., 294, 2019
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7SII
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![BU of 7sii by Molmil](/molmil-images/mine/7sii) | Human STING bound to both cGAMP and 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide (Compound 53) | Descriptor: | 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide, Stimulator of interferon genes protein, cGAMP | Authors: | Lu, D, Shang, G, Jie, L, Lu, Y, Bai, X.C, Zhang, X. | Deposit date: | 2021-10-14 | Release date: | 2022-02-02 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (3.45 Å) | Cite: | Activation of STING by targeting a pocket in the transmembrane domain. Nature, 604, 2022
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8KE3
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![BU of 8ke3 by Molmil](/molmil-images/mine/8ke3) | PylRS C-terminus domain mutant bound with D-3-trifluoromethylphenylalanine and AMPNP | Descriptor: | (2R)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Weng, J.H, Tsai, M.D, Wang, Y.S. | Deposit date: | 2023-08-11 | Release date: | 2023-11-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.89980984 Å) | Cite: | Rational design of the genetic code expansion toolkit for in vivo encoding of D-amino acids. Front Genet, 14, 2023
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8W9W
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![BU of 8w9w by Molmil](/molmil-images/mine/8w9w) | The cryo-EM structure of human sphingomyelin synthase-related protein in complex with ceramide/phosphoethanolamine | Descriptor: | PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER, Sphingomyelin synthase-related protein 1, ~{N}-[(~{Z},2~{S},3~{R})-1,3-bis(oxidanyl)heptadec-4-en-2-yl]dodecanamide | Authors: | Hu, K, Zhang, Q, Chen, Y, Yao, D, Zhou, L, Cao, Y. | Deposit date: | 2023-09-06 | Release date: | 2024-02-28 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.74 Å) | Cite: | Cryo-EM structure of human sphingomyelin synthase and its mechanistic implications for sphingomyelin synthesis. Nat.Struct.Mol.Biol., 31, 2024
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8KE5
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![BU of 8ke5 by Molmil](/molmil-images/mine/8ke5) | PylRS C-terminus domain mutant bound with D-3-chlorophenylalanine and AMPNP | Descriptor: | (2R)-2-azanyl-3-(3-chlorophenyl)propanoic acid, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Weng, J.H, Tsai, M.D, Wang, Y.S. | Deposit date: | 2023-08-11 | Release date: | 2023-11-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.900073 Å) | Cite: | Rational design of the genetic code expansion toolkit for in vivo encoding of D-amino acids. Front Genet, 14, 2023
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8QQF
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![BU of 8qqf by Molmil](/molmil-images/mine/8qqf) | TBC1D23 PH domain complexed with STX16 TLY motif | Descriptor: | GLYCEROL, PHOSPHATE ION, Syntaxin-16, ... | Authors: | Kaufman, J.G, Owen, D.J. | Deposit date: | 2023-10-04 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Cargo selective vesicle tethering: The structural basis for binding of specific cargo proteins by the Golgi tether component TBC1D23. Sci Adv, 10, 2024
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6WW5
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![BU of 6ww5 by Molmil](/molmil-images/mine/6ww5) | Structure of VcINDY-Na-Fab84 in nanodisc | Descriptor: | 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, DASS family sodium-coupled anion symporter, Fab84 Heavy Chain, ... | Authors: | Sauer, D.B, Marden, J, Song, J.M, Koide, A, Koide, S, Wang, D.N. | Deposit date: | 2020-05-07 | Release date: | 2020-09-16 | Method: | ELECTRON MICROSCOPY (3.15 Å) | Cite: | Structural basis for the reaction cycle of DASS dicarboxylate transporters. Elife, 9, 2020
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4WSJ
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![BU of 4wsj by Molmil](/molmil-images/mine/4wsj) | Crystal structure of a bacterial fucodiase in complex with 1-((1R,2R,3R,4R,5R,6R)-2,3,4-trihydroxy-5-methyl-7-azabicyclo[4.1.0]heptan-7-yl)ethan-1-one | Descriptor: | Alpha-L-fucosidase, N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide, SULFATE ION | Authors: | Davies, G.J, Wright, D.W. | Deposit date: | 2014-10-28 | Release date: | 2014-11-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | In vitroandin vivocomparative and competitive activity-based protein profiling of GH29 alpha-l-fucosidases. Chem Sci, 6, 2015
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8KE4
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![BU of 8ke4 by Molmil](/molmil-images/mine/8ke4) | PylRS C-terminus domain mutant bound with D-3-bromophenylalanine and AMPNP | Descriptor: | (2R)-2-azanyl-3-(3-bromophenyl)propanoic acid, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Weng, J.H, Tsai, M.D, Wang, Y.S. | Deposit date: | 2023-08-11 | Release date: | 2023-11-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75050962 Å) | Cite: | Rational design of the genetic code expansion toolkit for in vivo encoding of D-amino acids. Front Genet, 14, 2023
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6TOD
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![BU of 6tod by Molmil](/molmil-images/mine/6tod) | Crystal structure of the Orexin-1 receptor in complex with EMPA | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-11 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
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6G31
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![BU of 6g31 by Molmil](/molmil-images/mine/6g31) | Crystal structure of human geranylgeranyl diphosphate synthase mutant D188Y bound to zoledronate | Descriptor: | Geranylgeranyl pyrophosphate synthase, MAGNESIUM ION, ZOLEDRONIC ACID | Authors: | Lisnyansky, M, Kapelushnik, N, Ben-Bassat, A, Marom, M, Loewenstein, A, Khananshvili, D, Giladi, M, Haitin, Y. | Deposit date: | 2018-03-24 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Reduced Activity of Geranylgeranyl Diphosphate Synthase Mutant Is Involved in Bisphosphonate-Induced Atypical Fractures. Mol. Pharmacol., 94, 2018
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6G2U
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![BU of 6g2u by Molmil](/molmil-images/mine/6g2u) | Crystal structure of the human glutamate dehydrogenase 2 (hGDH2) | Descriptor: | CHLORIDE ION, Glutamate dehydrogenase 2, mitochondrial, ... | Authors: | Fadouloglou, V.F, Dimovasili, C, Providaki, M, Kotsifaki, D, Sarrou, I, Plaitakis, A, Zaganas, I, Kokkinidis, M. | Deposit date: | 2018-03-23 | Release date: | 2019-04-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.934287 Å) | Cite: | Crystal structure of glutamate dehydrogenase 2, a positively selected novel human enzyme involved in brain biology and cancer pathophysiology. J.Neurochem., 2021
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8QRY
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![BU of 8qry by Molmil](/molmil-images/mine/8qry) | |
6XWO
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![BU of 6xwo by Molmil](/molmil-images/mine/6xwo) | |
6XUZ
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![BU of 6xuz by Molmil](/molmil-images/mine/6xuz) | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 4 | Descriptor: | 6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine, Bromodomain-containing protein 4 | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | Deposit date: | 2020-01-21 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy. Angew.Chem.Int.Ed.Engl., 59, 2020
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