8CBR
 
 | | HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor BDM-2 | | Descriptor: | (2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Singer, M.R, Pye, V.E, Yu, Z, Cherepanov, P. | | Deposit date: | 2023-01-25 | | Release date: | 2023-06-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase.
Antimicrob.Agents Chemother., 67, 2023
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8CBS
 | | HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT871 | | Descriptor: | (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Singer, M.R, Pye, V.E, Yu, Z, Cherepanov, P. | | Deposit date: | 2023-01-25 | | Release date: | 2023-06-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase.
Antimicrob.Agents Chemother., 67, 2023
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2IIV
 | | Human dipeptidyl peptidase 4 in complex with a diazepan-2-one inhibitor | | Descriptor: | (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Weber, A.E, Biftu, T. | | Deposit date: | 2006-09-28 | | Release date: | 2006-11-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | (3R)-4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one, a selective dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes
Bioorg.Med.Chem.Lett., 17, 2007
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6R9J
 | | Structure of Saccharomyces cerevisiae apo Pan2 pseudoubiquitin hydrolase-RNA exonuclease (UCH-Exo) module in complex with A7 RNA | | Descriptor: | A7 RNA, PAN2-PAN3 deadenylation complex catalytic subunit PAN2 | | Authors: | Tang, T.T.L, Stowell, J.A.W, Hill, C.H, Passmore, L.A. | | Deposit date: | 2019-04-03 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.326 Å) | | Cite: | The intrinsic structure of poly(A) RNA determines the specificity of Pan2 and Caf1 deadenylases.
Nat.Struct.Mol.Biol., 26, 2019
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6R9P
 | | Structure of Saccharomyces cerevisiae apo Pan2 pseudoubiquitin hydrolase-RNA exonuclease (UCH-Exo) module in complex with AAUUAA RNA | | Descriptor: | AAUUAA RNA, PAN2-PAN3 deadenylation complex catalytic subunit PAN2 | | Authors: | Tang, T.T.L, Stowell, J.A.W, Hill, C.H, Passmore, L.A. | | Deposit date: | 2019-04-03 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | The intrinsic structure of poly(A) RNA determines the specificity of Pan2 and Caf1 deadenylases.
Nat.Struct.Mol.Biol., 26, 2019
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6R9O
 | | Structure of Saccharomyces cerevisiae apo Pan2 pseudoubiquitin hydrolase-RNA exonuclease (UCH-Exo) module in complex with AAGGA RNA | | Descriptor: | AAGGA RNA, PAN2-PAN3 deadenylation complex catalytic subunit PAN2 | | Authors: | Tang, T.T.L, Stowell, J.A.W, Hill, C.H, Passmore, L.A. | | Deposit date: | 2019-04-03 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.319 Å) | | Cite: | The intrinsic structure of poly(A) RNA determines the specificity of Pan2 and Caf1 deadenylases.
Nat.Struct.Mol.Biol., 26, 2019
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6R9M
 | | Structure of Saccharomyces cerevisiae apo Pan2 pseudoubiquitin hydrolase-RNA exonuclease (UCH-Exo) module in complex with AAGGAA RNA | | Descriptor: | AAGGAA RNA, PAN2-PAN3 deadenylation complex catalytic subunit PAN2 | | Authors: | Tang, T.T.L, Stowell, J.A.W, Hill, C.H, Passmore, L.A. | | Deposit date: | 2019-04-03 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.329 Å) | | Cite: | The intrinsic structure of poly(A) RNA determines the specificity of Pan2 and Caf1 deadenylases.
Nat.Struct.Mol.Biol., 26, 2019
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6R9Q
 | | Structure of Saccharomyces cerevisiae apo Pan2 pseudoubiquitin hydrolase-RNA exonuclease (UCH-Exo) module in complex with AACCAA RNA | | Descriptor: | AACCAA, PAN2-PAN3 deadenylation complex catalytic subunit PAN2 | | Authors: | Tang, T.T.L, Stowell, J.A.W, Hill, C.H, Passmore, L.A. | | Deposit date: | 2019-04-03 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.079 Å) | | Cite: | The intrinsic structure of poly(A) RNA determines the specificity of Pan2 and Caf1 deadenylases.
Nat.Struct.Mol.Biol., 26, 2019
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1YHM
 | | Structure of the complex of Trypanosoma cruzi farnesyl disphosphate synthase with alendronate, Isopentenyl diphosphate and mg+2 | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE, MAGNESIUM ION, ... | | Authors: | Gabelli, S.B, McLellan, J.S, Montalvetti, A, Oldfield, E, Docampo, R, Amzel, L.M. | | Deposit date: | 2005-01-09 | | Release date: | 2005-12-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and mechanism of the farnesyl diphosphate synthase from Trypanosoma cruzi: Implications for drug design.
Proteins, 62, 2005
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1GQ1
 | | CYTOCHROME CD1 NITRITE REDUCTASE, Y25S mutant, OXIDISED FORM | | Descriptor: | CYTOCHROME CD1 NITRITE REDUCTASE, GLYCEROL, HEME C, ... | | Authors: | Sjogren, T, Gordon, E.H.J, Lofqvist, M, Richter, C.D, Hajdu, J, Ferguson, S.J. | | Deposit date: | 2001-11-19 | | Release date: | 2002-11-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure and Kinetic Properties of Paracoccus Pantotrophus Cytochrome Cd1 Nitrite Reductase with the D1 Heme Active Site Ligand Tyrosine 25 Replaced by Serine
J.Biol.Chem., 278, 2003
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6B90
 | | Multiconformer model of apo WT PTP1B with glycerol at 100 K (ALTERNATIVE REFINEMENT OF PDB 1SUG showing conformational heterogeneity) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2017-10-09 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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6B8T
 | | Multiconformer model of apo WT PTP1B with glycerol at 240 K | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2017-10-09 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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6B8E
 | | Multiconformer model of apo WT PTP1B with glycerol at 180 K | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2017-10-06 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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1YHL
 | | Structure of the complex of Trypanosoma cruzi farnesyl diphosphate synthase with risedronate, dmapp and mg+2 | | Descriptor: | 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, DIMETHYLALLYL DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Gabelli, S.B, McLellan, J.S, Montalvetti, A, Oldfield, E, Docampo, R, Amzel, L.M. | | Deposit date: | 2005-01-09 | | Release date: | 2005-12-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure and mechanism of the farnesyl diphosphate synthase from Trypanosoma cruzi: Implications for drug design.
Proteins, 62, 2005
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4NE2
 | | Pantothenamide-bound Pantothenate Kinase from Klebsiella pneumoniae | | Descriptor: | (R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Hughes, S.J, Antoshchenko, T, Kim, K.P, Smil, D, Park, H.W. | | Deposit date: | 2013-10-28 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural characterization of a new N-substituted pantothenamide bound to pantothenate kinases from Klebsiella pneumoniae and Staphylococcus aureus.
Proteins, 82, 2014
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5XLV
 | | Mycobacterium tuberculosis Pantothenate kinase mutant F254A | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Pantothenate kinase, ... | | Authors: | Paul, A, Kumar, P, Surolia, A, Vijayan, M. | | Deposit date: | 2017-05-11 | | Release date: | 2018-05-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Biochemical and structural studies of mutants indicate concerted movement of the dimer interface and ligand-binding region of Mycobacterium tuberculosis pantothenate kinase
Acta Crystallogr F Struct Biol Commun, 73, 2017
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7PCG
 | | BurG (holo) in complex with cyclopropane-1,1-dicarboxylate (7): Biosynthesis of cyclopropanol rings in bacterial toxins | | Descriptor: | GLYCEROL, Ketol-acid reductoisomerase, MAGNESIUM ION, ... | | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | | Deposit date: | 2021-08-03 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Nat.Chem., 14, 2022
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4NB4
 | | Pantothenamide-bound Pantothenate kinase from Staphylococcus aureus | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | | Authors: | Hughes, S.J, Antoshchenko, T, Smil, D, Park, H.W. | | Deposit date: | 2013-10-22 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural characterization of a new N-substituted pantothenamide bound to pantothenate kinases from Klebsiella pneumoniae and Staphylococcus aureus.
Proteins, 82, 2014
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3EB9
 | | Crystal structure of 6-phosphogluconolactonase from trypanosoma brucei complexed with citrate | | Descriptor: | 6-phosphogluconolactonase, CITRATE ANION, ZINC ION | | Authors: | Poggi, L, Delarue, M, Duclert-Savatier, N, Stoven, V. | | Deposit date: | 2008-08-27 | | Release date: | 2009-05-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insights into the enzymatic mechanism of 6-phosphogluconolactonase from Trypanosoma brucei using structural data and molecular dynamics simulation.
J.Mol.Biol., 388, 2009
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5EQC
 | | Structure of the ornithine aminotransferase from Toxoplasma gondii crystallized in presence of oxidized glutathione reveals partial occupancy of PLP at the protein active site | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Filippova, E.V, Minasov, G, Flores, K, Le, H.V, Silverman, R.B, McLeod, R.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-11-12 | | Release date: | 2016-02-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the ornithine aminotransferase from Toxoplasma gondii crystallized in presence of oxidized glutathione reveals partial occupancy of PLP at the protein active site
To Be Published
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2CIO
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5EIZ
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1YL0
 | | Effect of alcohols on protein hydration | | Descriptor: | CHLORIDE ION, ISOPROPYL ALCOHOL, Lysozyme C, ... | | Authors: | Deshpande, A, Nimsadkar, S, Mande, S.C. | | Deposit date: | 2005-01-18 | | Release date: | 2005-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Effect of alcohols on protein hydration: crystallographic analysis of hen egg-white lysozyme in the presence of alcohols.
Acta Crystallogr.,Sect.D, 61, 2005
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5MMB
 | | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ434 (compound 6p) | | Descriptor: | DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), GLYCEROL, ... | | Authors: | Maskell, D.P, Pye, V.E, Cherepanov, P. | | Deposit date: | 2016-12-09 | | Release date: | 2017-08-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors.
J. Med. Chem., 60, 2017
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3COW
 | | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution- in complex with sulphonamide inhibitor 2 | | Descriptor: | 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine, ETHANOL, GLYCEROL, ... | | Authors: | Ciulli, A, Chirgadze, D.Y, Blundell, T.L, Abell, C. | | Deposit date: | 2008-03-29 | | Release date: | 2008-10-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate.
Chembiochem, 9, 2008
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