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6XK8
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BU of 6xk8 by Molmil
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-((((6-aminopyridin-2-yl)methyl)amino)methyl)phenoxy)methyl)quinolin-2-amine
Descriptor: 7-{[3-({[(6-aminopyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Lewis, M.C, Poulos, T.L.
Deposit date:2020-06-25
Release date:2021-06-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Selective Anti-MRSA inhibitors targeting Nitric Oxide Synthase
To Be Published
6EA5
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BU of 6ea5 by Molmil
Structure of BDBV GPcl in complex with the pan-ebolavirus mAb ADI-15878
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADI-15878 Fab Heavy Chain, ...
Authors:King, L.B, West, B.R, Moyer, C.L, Fusco, M.L, Milligan, J.C, Hui, S, Saphire, E.O.
Deposit date:2018-08-02
Release date:2018-09-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (4.75 Å)
Cite:Structural Basis of Pan-Ebolavirus Neutralization by a Human Antibody against a Conserved, yet Cryptic Epitope.
MBio, 9, 2018
7JPJ
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BU of 7jpj by Molmil
Crystal Structure of the essential dimeric LYSA from Phaeodactylum tricornutum
Descriptor: D-LYSINE, Diaminopimelate decarboxylase, SULFATE ION
Authors:Fedorov, E, Belinski, V.A, Brunson, J.K, Almo, S.C, Dupont, C.L, Ghosh, A.
Deposit date:2020-08-08
Release date:2021-06-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:The Phaeodactylum tricornutum diaminopimelate decarboxylase was acquired via horizontal gene transfer from bacteria and displays substrate promiscuity
Biorxiv, 2020
5U1E
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BU of 5u1e by Molmil
Crystal structure of a methyltransferase involved in the biosynthesis of gentamicin in complex with the kanamycin B
Descriptor: (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE, Putative gentamicin methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Bury, P, Huang, F, Leadlay, P, Dias, M.V.B.
Deposit date:2016-11-28
Release date:2017-11-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.213 Å)
Cite:Structural Basis of the Selectivity of GenN, an Aminoglycoside N-Methyltransferase Involved in Gentamicin Biosynthesis.
ACS Chem. Biol., 12, 2017
5F5J
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BU of 5f5j by Molmil
E.coli GlpG Y205F mutant complexed with aldehyde inhibitor in DMPC/CHAPSO bicelle
Descriptor: Rhomboid protease GlpG, peptidic derivative of Gurken: ACE-VAL-ARG-MET-ALA-aldehyde
Authors:Urban, S, Cho, S, Dickey, S.
Deposit date:2015-12-04
Release date:2016-02-10
Last modified:2024-07-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structures and Inhibition Kinetics Reveal a Two-Stage Catalytic Mechanism with Drug Design Implications for Rhomboid Proteolysis.
Mol.Cell, 61, 2016
6XK4
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BU of 6xk4 by Molmil
Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(((3-(6-aminopyridin-2-yl)propyl)amino)methyl)phenoxy)methyl)quinolin-2-amine
Descriptor: 7-{[3-({[4-(6-aminopyridin-2-yl)butyl]amino}methyl)phenoxy]methyl}quinolin-2-amine, CHLORIDE ION, GLYCEROL, ...
Authors:Lewis, M.C, Poulos, T.L.
Deposit date:2020-06-25
Release date:2021-06-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Selective Anti-MRSA inhibitors targeting Nitric Oxide Synthase
To Be Published
6IO6
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BU of 6io6 by Molmil
Silver-bound Glyceraldehyde-3-phosphate dehydrogenase A at non-catalytic site
Descriptor: Glyceraldehyde-3-phosphate dehydrogenase A, SILVER ION
Authors:Wang, H, Sun, H, Wang, M.
Deposit date:2018-10-29
Release date:2019-07-03
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Antimicrobial silver targets glyceraldehyde-3-phosphate dehydrogenase in glycolysis ofE. coli.
Chem Sci, 10, 2019
6EAE
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BU of 6eae by Molmil
CRYSTAL STRUCTURE OF HUMAN RESPIRATORY SYNCYTIAL VIRUS FUSION GLYCOPROTEIN INHIBITOR ESCAPE VARIANT L141W STABILIZED IN THE PREFUSION STATE
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Fusion glycoprotein F0, SULFATE ION
Authors:Battles, M.B, McLellan, J.S.
Deposit date:2018-08-03
Release date:2019-08-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural Basis for Respiratory Syncytial Virus Fusion Inhibitor Resistance
To be published
7ZVP
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BU of 7zvp by Molmil
Crystal structure of poplar glutathione transferase U19 in complex with glutathione
Descriptor: ACETATE ION, Glutathione transferase, S-Hydroxy-Glutathione
Authors:Didierjean, C, Favier, F.
Deposit date:2022-05-16
Release date:2022-07-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Biochemical and Structural Insights on the Poplar Tau Glutathione Transferase GSTU19 and 20 Paralogs Binding Flavonoids.
Front Mol Biosci, 9, 2022
6B8B
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BU of 6b8b by Molmil
E. coli LptB in complex with ADP and a novobiocin derivative
Descriptor: (3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-ben zopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Lipopolysaccharide export system ATP-binding protein LptB, ...
Authors:Mandler, M.D, Owens, T.W, Lazarus, M.B, May, J.M, Kahne, D.K.
Deposit date:2017-10-06
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The Antibiotic Novobiocin Binds and Activates the ATPase That Powers Lipopolysaccharide Transport.
J. Am. Chem. Soc., 139, 2017
8QXX
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BU of 8qxx by Molmil
HCMV DNA polymerase processivity factor UL44 phosphorylated NLS 410-433 bound to mouse importin alpha 2
Descriptor: DNA polymerase processivity factor, Importin subunit alpha-1
Authors:Cross, E.M, Marin, O, Ariawan, D, Aragao, D, Cozza, G, Di Iorio, E, Forwood, J.K, Alvisi, G.
Deposit date:2023-10-25
Release date:2023-11-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural determinants of phosphorylation-dependent nuclear transport of HCMV DNA polymerase processivity factor UL44.
Febs Lett., 598, 2024
6EAJ
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BU of 6eaj by Molmil
CRYSTAL STRUCTURE OF HUMAN RESPIRATORY SYNCYTIAL VIRUS FUSION GLYCOPROTEIN INHIBITOR ESCAPE VARIANT T400A STABILIZED IN THE PREFUSION STATE
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, D(-)-TARTARIC ACID, Fusion glycoprotein F0, ...
Authors:Battles, M.B, McLellan, J.S.
Deposit date:2018-08-03
Release date:2019-08-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.851 Å)
Cite:Structural Basis for Respiratory Syncytial Virus Fusion Inhibitor Resistance
To be published
6BBT
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BU of 6bbt by Molmil
Structure of the major pilin protein (T-13) from Streptococcus pyogenes serotype GAS131465
Descriptor: CALCIUM ION, CHLORIDE ION, GLYCEROL, ...
Authors:Young, P.G, Baker, E.N, Moreland, N.J.
Deposit date:2017-10-19
Release date:2018-10-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Group AStreptococcusT Antigens Have a Highly Conserved Structure Concealed under a Heterogeneous Surface That Has Implications for Vaccine Design.
Infect.Immun., 87, 2019
8QPC
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BU of 8qpc by Molmil
18mer DNA mimic Foldamer with an Aromatic linker in complex with Sac7d V26A/M29A protein
Descriptor: DNA-binding protein 7b, N-[2-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyridine-4-carboxamide
Authors:Deepak, D, Corvaglia, V, Wu, J, Huc, I.
Deposit date:2023-10-01
Release date:2023-11-08
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (3.24 Å)
Cite:DNA-Mimic Foldamer Recognition of a Chromosomal Protein
To Be Published
7ZUN
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BU of 7zun by Molmil
Crystal structure of PIM1 in complex with a Pyrrolo-Pyrazinone compound
Descriptor: (4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol, Isoform 2 of Serine/threonine-protein kinase pim-1
Authors:Casale, E.
Deposit date:2022-05-12
Release date:2022-10-05
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Stereoselective synthesis of 3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one derivatives as PIM kinase inhibitors inspired from marine alkaloids.
Chirality, 34, 2022
8QLT
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BU of 8qlt by Molmil
Human MST3 (STK24) kinase in complex with inhibitor MR30
Descriptor: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
Authors:Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2023-09-20
Release date:2023-11-08
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
6XJN
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BU of 6xjn by Molmil
Human atlastin-1 (residues 1-439) bound to GDP-Mg2+ exhibits an ordered amino terminus
Descriptor: Atlastin-1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
Authors:O'Donnell, J.P, Sondermann, H.
Deposit date:2020-06-24
Release date:2021-06-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The hypervariable region of atlastin-1 is a site for intrinsic and extrinsic regulation.
J.Cell Biol., 220, 2021
8A3G
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BU of 8a3g by Molmil
X-ray crystal structure of a de novo designed antiparallel coiled-coil homotetramer with 4 heptad repeats, apCC-Tet*
Descriptor: ACETATE ION, SODIUM ION, apCC-Tet*
Authors:Naudin, E.A, Mylemans, B, Albanese, K.I, Woolfson, D.N.
Deposit date:2022-06-08
Release date:2022-10-05
Last modified:2022-11-23
Method:X-RAY DIFFRACTION (0.96 Å)
Cite:From peptides to proteins: coiled-coil tetramers to single-chain 4-helix bundles.
Chem Sci, 13, 2022
6XL4
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BU of 6xl4 by Molmil
EGFR(T790M/V948R) in complex with AZD9291 and DDC4002
Descriptor: 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ...
Authors:Heppner, D.E, Beyett, T.S, Eck, M.J.
Deposit date:2020-06-28
Release date:2021-06-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors.
Nat Commun, 13, 2022
6EBB
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BU of 6ebb by Molmil
Crystal Structure of YycF homologue, crystals grown in Tris buffer
Descriptor: DNA-binding response regulator
Authors:Riboldi-Tunnicliffe, A, Panjikar, S, Williamson, R.M, Gabrielsen, M.
Deposit date:2018-08-06
Release date:2019-08-14
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.022 Å)
Cite:Crystal Structure of YycF homologue, crystals grown in Tris buffer
To Be Published
5F5W
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BU of 5f5w by Molmil
Crystal structure of the alpha subunit of glycyl tRNA synthetase (GlyRS) from Aquifex aeolicus in complex with an analog of glycyl adenylate (Gly-SA)
Descriptor: 5'-O-(glycylsulfamoyl)adenosine, Glycine--tRNA ligase alpha subunit
Authors:Valencia-Sanchez, M.I, Torres-Larios, A.
Deposit date:2015-12-04
Release date:2016-05-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Structural Insights into the Polyphyletic Origins of Glycyl tRNA Synthetases.
J.Biol.Chem., 291, 2016
8QXW
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BU of 8qxw by Molmil
HCMV DNA polymerase processivity factor UL44 unphosphorylated NLS 410-433 bound to mouse importin alpha 2
Descriptor: DNA polymerase processivity factor, Importin subunit alpha-1
Authors:Cross, E.M, Marin, O, Ariawan, D, Aragao, D, Cozza, G, Di Iorio, E, Forwood, J.K, Alvisi, G.
Deposit date:2023-10-25
Release date:2023-11-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural determinants of phosphorylation-dependent nuclear transport of HCMV DNA polymerase processivity factor UL44.
Febs Lett., 598, 2024
5EWA
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BU of 5ewa by Molmil
Crystal structure of the metallo-beta-lactamase IMP-1 in complex with the bisthiazolidine inhibitor L-VC26
Descriptor: (3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase IMP-1, ...
Authors:Kosmopoulou, M, Hinchliffe, P, Spencer, J.
Deposit date:2015-11-20
Release date:2016-06-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Proc.Natl.Acad.Sci.USA, 113, 2016
6AZ5
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BU of 6az5 by Molmil
Crystal structure of CBMd (family CBM41) from Eubacterium rectale Amy13K
Descriptor: alpha-amylase
Authors:Cockburn, D.W, Wawrzak, Z, Suh, C, Koropatkin, N.M.
Deposit date:2017-09-10
Release date:2017-11-29
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Novel carbohydrate binding modules in the surface anchored alpha-amylase of Eubacterium rectale provide a molecular rationale for the range of starches used by this organism in the human gut.
Mol. Microbiol., 107, 2018
6XK7
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BU of 6xk7 by Molmil
Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(2-(6-aminopyridin-2-yl)ethyl)phenoxy)methyl)quinolin-2-amine
Descriptor: 7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine, CHLORIDE ION, GLYCEROL, ...
Authors:Lewis, M.C, Poulos, T.L.
Deposit date:2020-06-25
Release date:2021-06-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Selective Anti-MRSA inhibitors targeting Nitric Oxide Synthase
To Be Published

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