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5UGJ
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BU of 5ugj by Molmil
Crystal structure of HTPA Reductase from neisseria meningitidis
Descriptor: 4-hydroxy-tetrahydrodipicolinate reductase
Authors:Keown, J.K, Richards, E.W, Pearce, F.G, Goldstone, D.C.
Deposit date:2017-01-08
Release date:2017-12-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Plant DHDPR forms a dimer with unique secondary structure features that preclude higher-order assembly.
Biochem. J., 475, 2018
7VRR
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BU of 7vrr by Molmil
Crystal structure of Arabidopsis thaliana HDT1
Descriptor: Histone deacetylase HDT1
Authors:Kumar, A, Bobde, R.C, Vasudevan, D.
Deposit date:2021-10-23
Release date:2022-09-21
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Plant-specific HDT family histone deacetylases are nucleoplasmins.
Plant Cell, 34, 2022
7Q24
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BU of 7q24 by Molmil
Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD011
Descriptor: (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Cozier, G.E, Acharya, K.R.
Deposit date:2021-10-23
Release date:2022-02-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition.
J.Med.Chem., 65, 2022
5D3F
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BU of 5d3f by Molmil
Crystal structure of human 14-3-3 zeta in complex with CFTR R-domain peptide pS753-pS768 and stabilizer fusicoccin-A
Descriptor: 14-3-3 protein zeta/delta, Cystic fibrosis transmembrane conductance regulator, FUSICOCCIN
Authors:Stevers, L.M, Leysen, S.F.R, Ottmann, C.
Deposit date:2015-08-06
Release date:2016-03-16
Last modified:2019-03-13
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Characterization and small-molecule stabilization of the multisite tandem binding between 14-3-3 and the R domain of CFTR.
Proc.Natl.Acad.Sci.USA, 113, 2016
7NA0
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BU of 7na0 by Molmil
Structure of Geobacter sulfurreducens proline utilization A (PutA) variant A206W
Descriptor: 1,2-ETHANEDIOL, Bifunctional protein PutA, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Tanner, J.J, Korasick, D.A.
Deposit date:2021-06-19
Release date:2021-09-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Probing the function of a ligand-modulated dynamic tunnel in bifunctional proline utilization A (PutA).
Arch.Biochem.Biophys., 712, 2021
7Q25
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BU of 7q25 by Molmil
Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD012
Descriptor: (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Cozier, G.E, Acharya, K.R.
Deposit date:2021-10-23
Release date:2022-02-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition.
J.Med.Chem., 65, 2022
8V9N
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BU of 8v9n by Molmil
Human PU.1 ETS-Domain (165-270) Bound to d(AATAGAAGGAAGTGGG)
Descriptor: DNA (5'-D(*AP*AP*TP*AP*GP*AP*AP*GP*GP*AP*AP*GP*TP*GP*GP*G)-3'), DNA (5'-D(*TP*CP*CP*CP*AP*CP*TP*TP*CP*CP*TP*TP*CP*TP*AP*T)-3'), Transcription factor PU.1
Authors:Terrell, J.R, Ogbonna, E.N, Poon, G.M.K, Wilson, W.D.
Deposit date:2023-12-08
Release date:2024-10-02
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structural Characterization of GC Base Pair Recognition by a Diamidine Small Molecule
To Be Published
5HK5
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BU of 5hk5 by Molmil
Structure of the Grem2-GDF5 Inhibitory Complex
Descriptor: Gremlin-2, Growth/differentiation factor 5
Authors:Nolan, K, Thompson, T.B, Read, R.J.
Deposit date:2016-01-13
Release date:2016-08-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure of Gremlin-2 in Complex with GDF5 Gives Insight into DAN-Family-Mediated BMP Antagonism.
Cell Rep, 16, 2016
8ONX
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BU of 8onx by Molmil
High resolution structure of Chaetomium thermophilum MAP2
Descriptor: MANGANESE (II) ION, Methionine aminopeptidase 2
Authors:Klein, M.A, Wild, K, Kisonaite, M, Sinning, I.
Deposit date:2023-04-04
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Methionine aminopeptidase 2 and its autoproteolysis product have different binding sites on the ribosome.
Nat Commun, 15, 2024
7Q26
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BU of 7q26 by Molmil
Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD013
Descriptor: (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Cozier, G.E, Acharya, K.R.
Deposit date:2021-10-23
Release date:2022-02-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition.
J.Med.Chem., 65, 2022
8V35
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BU of 8v35 by Molmil
Crystal structure of HpsN from Cupriavidus pinatubonensis
Descriptor: 1,2-ETHANEDIOL, Sulfopropanediol 3-dehydrogenase, ZINC ION
Authors:Lee, M.
Deposit date:2023-11-27
Release date:2024-09-25
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structural and kinetic insights into the stereospecific oxidation of R -2,3-dihydroxypropanesulfonate by DHPS-3-dehydrogenase from Cupriavidus pinatubonensis.
Chem Sci, 15, 2024
8RD5
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BU of 8rd5 by Molmil
Crystal structure of Kemp Eliminase HG3.R5 with bound transition state analog 6-nitrobenzotriazole
Descriptor: 6-NITROBENZOTRIAZOLE, ACETATE ION, Endo-1,4-beta-xylanase, ...
Authors:Schaub, D, Schwander, T, Hueppi, S, Buller, R.M.
Deposit date:2023-12-07
Release date:2024-09-04
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Enriching productive mutational paths accelerates enzyme evolution.
Nat.Chem.Biol., 2024
7Q27
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BU of 7q27 by Molmil
Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD011
Descriptor: (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Cozier, G.E, Acharya, K.R.
Deposit date:2021-10-23
Release date:2022-02-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition.
J.Med.Chem., 65, 2022
8U59
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BU of 8u59 by Molmil
EcDsbA soaked with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide and N-(4-(thiophen-3-yl)benzyl)cyclohexanamine
Descriptor: COPPER (II) ION, N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide, Thiol:disulfide interchange protein DsbA, ...
Authors:Wang, G, Heras, B.
Deposit date:2023-09-12
Release date:2024-09-25
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Two-mode inhibition of DsbA: combination of two site-specific inhibitors enhances virulence inhibition in Salmonella enterica serovar Typhimurium
To Be Published
7ZC8
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BU of 7zc8 by Molmil
Crystal structure of the C-terminal domain of FusB, a TonB homologue
Descriptor: Protein TonB
Authors:Wojnowska, M, Walker, D, Yelland, T.
Deposit date:2022-03-25
Release date:2022-08-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Crystal structure of the C-terminal domain of FusB, a TonB homologue
To Be Published
8U9H
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BU of 8u9h by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI64
Descriptor: (1R,2S,5R)-3-[(cyclohexyloxy)acetyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Blankenship, L.R, Liu, W.R.
Deposit date:2023-09-19
Release date:2024-09-25
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure of the SARS-CoV-2 main protease in complex with inhibitors
To Be Published
8OGE
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BU of 8oge by Molmil
Structure of cobalt(II) substituted double mutant human carbonic anhydrase II bound to thiocyanate
Descriptor: 4-(HYDROXYMERCURY)BENZOIC ACID, COBALT (II) ION, Carbonic anhydrase 2, ...
Authors:Silva, J.M, Cerofolini, L, Carvalho, A.L, Ravera, E, Fragai, M, Parigi, G, Macedo, A.L, Geraldes, C.F.G.C, Luchinat, C.
Deposit date:2023-03-20
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Elucidating the concentration-dependent effects of thiocyanate binding to carbonic anhydrase.
J.Inorg.Biochem., 244, 2023
8U9U
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BU of 8u9u by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI98
Descriptor: (1R,2S,5S)-3-[bis(4-chlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Blankenship, L.R, Liu, W.R.
Deposit date:2023-09-20
Release date:2024-09-25
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure of the SARS-CoV-2 main protease in complex with inhibitors
To Be Published
7YZE
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BU of 7yze by Molmil
Crystal structure of the human FoxA2 bound to the TGTTTACT site (forkhead motif GTAAACA)
Descriptor: DNA (5'-D(*AP*GP*AP*TP*TP*GP*TP*TP*TP*AP*CP*TP*GP*AP*GP*A)-3'), DNA (5'-D(*TP*CP*TP*CP*AP*GP*TP*AP*AP*AP*CP*AP*AP*TP*CP*T)-3'), Hepatocyte nuclear factor 3-beta, ...
Authors:Pluta, R, Macias, M.J.
Deposit date:2022-02-19
Release date:2022-11-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Molecular basis for DNA recognition by the maternal pioneer transcription factor FoxH1.
Nat Commun, 13, 2022
5HKE
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BU of 5hke by Molmil
bile salt hydrolase from Lactobacillus salivarius
Descriptor: Bile salt hydrolase, PHOSPHATE ION
Authors:Hu, X.-J.
Deposit date:2016-01-14
Release date:2016-05-11
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of bile salt hydrolase from Lactobacillus salivarius.
Acta Crystallogr F Struct Biol Commun, 72, 2016
6MKI
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BU of 6mki by Molmil
Crystal structure of penicillin-binding protein 4 (PBP4) from Enterococcus faecalis in the ceftaroline-bound form
Descriptor: Ceftaroline, bound form, GLYCEROL, ...
Authors:D'Andrea, E.D, Moon, T.M, Peti, W, Page, R.
Deposit date:2018-09-25
Release date:2018-10-31
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.984 Å)
Cite:The structures of penicillin-binding protein 4 (PBP4) and PBP5 fromEnterococciprovide structural insights into beta-lactam resistance.
J. Biol. Chem., 293, 2018
5HKK
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BU of 5hkk by Molmil
Caldalaklibacillus thermarum F1-ATPase (wild type)
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ...
Authors:Ferguson, S.A, Cook, G.M, Montgomery, M.G, Leslie, A.G.W, Walker, J.E.
Deposit date:2016-01-14
Release date:2016-09-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3 Å)
Cite:Regulation of the thermoalkaliphilic F1-ATPase from Caldalkalibacillus thermarum.
Proc.Natl.Acad.Sci.USA, 113, 2016
7VR6
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BU of 7vr6 by Molmil
Crystal structure of MlaC from Escherichia coli in quasi-open state
Descriptor: 1,2-ETHANEDIOL, DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE, Intermembrane phospholipid transport system binding protein MlaC
Authors:Dutta, A, Kanaujia, S.P.
Deposit date:2021-10-21
Release date:2022-09-21
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:MlaC belongs to a unique class of non-canonical substrate-binding proteins and follows a novel phospholipid-binding mechanism.
J.Struct.Biol., 214, 2022
7Z5W
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BU of 7z5w by Molmil
ROS1 with AstraZeneca ligand 1
Descriptor: Proto-oncogene tyrosine-protein kinase ROS, SULFATE ION, ~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
Authors:Hargreaves, D.
Deposit date:2022-03-10
Release date:2022-08-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.254 Å)
Cite:Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
6ML7
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BU of 6ml7 by Molmil
ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 4 with a CpG 5mC Modification)
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*(5CM)P*GP*AP*AP*TP*T)-3'), ...
Authors:Horton, J.R, Cheng, X, Ren, R.
Deposit date:2018-09-26
Release date:2019-07-03
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural basis of specific DNA binding by the transcription factor ZBTB24.
Nucleic Acids Res., 47, 2019

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