3CSO
 
 | | HCV Polymerase in complex with a 1,5 Benzodiazepine inhibitor | | Descriptor: | (11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, RNA-directed RNA polymerase | | Authors: | Nyanguile, O. | | Deposit date: | 2008-04-10 | | Release date: | 2009-04-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | 1,5-benzodiazepines, a novel class of hepatitis C virus polymerase nonnucleoside inhibitors.
Antimicrob.Agents Chemother., 52, 2008
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3HKY
 | | HCV NS5B polymerase genotype 1b in complex with 1,5 benzodiazepine 6 | | Descriptor: | (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide, CHLORIDE ION, RNA-directed RNA polymerase, ... | | Authors: | Nyanguile, O, De Bondt, H.L. | | Deposit date: | 2009-05-26 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1a/1b subtype profiling of nonnucleoside polymerase inhibitors of hepatitis C virus
J.Virol., 84, 2010
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3HKW
 | | HCV NS5B genotype 1a in complex with 1,5 benzodiazepine inhibitor 6 | | Descriptor: | (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide, GLYCEROL, NS5B RNA-dependent RNA polymerase, ... | | Authors: | Nyanguile, O, De Bondt, H.L. | | Deposit date: | 2009-05-26 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | 1a/1b subtype profiling of nonnucleoside polymerase inhibitors of hepatitis C virus
J.Virol., 84, 2010
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2ES4
 | | Crystal structure of the Burkholderia glumae lipase-specific foldase in complex with its cognate lipase | | Descriptor: | CALCIUM ION, IODIDE ION, Lipase, ... | | Authors: | Pauwels, K, Wyns, L, Tommassen, J, Savvides, S.N, Van Gelder, P. | | Deposit date: | 2005-10-25 | | Release date: | 2006-03-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of a membrane-based steric chaperone in complex with its lipase substrate.
Nat.Struct.Mol.Biol., 13, 2006
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4LY9
 | | Human GKRP complexed to AMG-1694 [(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol] and sorbitol-6-phosphate | | Descriptor: | (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R. | | Deposit date: | 2013-07-30 | | Release date: | 2013-11-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Antidiabetic effects of glucokinase regulatory protein small-molecule disruptors.
Nature, 504, 2013
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4MQU
 | | Human GKRP complexed to AMG-3969 and S6P | | Descriptor: | 2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | St Jean, D.J, Ashton, K.S, Bartberger, M.D, Chen, J, Chmait, S, Cupples, R, Galbreath, E, Helmering, J, Jordan, S.R, Liu, L. | | Deposit date: | 2013-09-16 | | Release date: | 2014-05-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles.
J.Med.Chem., 57, 2014
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2O89
 | | S. aureus thioredoxin P31T/C32S mutant | | Descriptor: | Thioredoxin | | Authors: | Roos, G, Loris, R, Messens, J. | | Deposit date: | 2006-12-12 | | Release date: | 2007-07-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | The conserved active site proline determines the reducing power of Staphylococcus aureus thioredoxin
J.Mol.Biol., 368, 2007
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2O85
 | | S. Aureus thioredoxin P31T mutant | | Descriptor: | Thioredoxin | | Authors: | Roos, G, Loris, R, Messens, J. | | Deposit date: | 2006-12-12 | | Release date: | 2007-07-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The conserved active site proline determines the reducing power of Staphylococcus aureus thioredoxin
J.Mol.Biol., 368, 2007
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2O87
 | | S. aureus thioredoxin P31S mutant | | Descriptor: | Thioredoxin | | Authors: | Roos, G, Loris, R, Messens, J. | | Deposit date: | 2006-12-12 | | Release date: | 2007-07-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The conserved active site proline determines the reducing power of Staphylococcus aureus thioredoxin
J.Mol.Biol., 368, 2007
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4OP3
 | | Human GKRP bound to AMG-5112 and Sorbitol-6-phosphate | | Descriptor: | (2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylamino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-02-04 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis.
J.Med.Chem., 58, 2015
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4OP1
 | | GKRP bound to AMG0556 and Sorbitol-6-Phosphate | | Descriptor: | (2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-02-04 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis.
J.Med.Chem., 58, 2015
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4OP2
 | | GKRP bound to AMG-0471 and Sorbitol-6-Phosphate | | Descriptor: | (2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-trifluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-02-04 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis.
J.Med.Chem., 58, 2015
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8OEI
 | | SFX structure of FutA after an accumulated dose of 350 kGy | | Descriptor: | FE (III) ION, Putative iron ABC transporter, substrate binding protein | | Authors: | Bolton, R, Tews, I. | | Deposit date: | 2023-03-10 | | Release date: | 2023-08-30 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A redox switch allows binding of Fe(II) and Fe(III) ions in the cyanobacterial iron-binding protein FutA from Prochlorococcus.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8OGG
 | | Crystal structure of FutA after an accumulated dose of 5 kGy | | Descriptor: | FE (III) ION, Putative iron ABC transporter, substrate binding protein | | Authors: | Bolton, R, Tews, I. | | Deposit date: | 2023-03-20 | | Release date: | 2023-08-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | A redox switch allows binding of Fe(II) and Fe(III) ions in the cyanobacterial iron-binding protein FutA from Prochlorococcus.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8OEM
 | | Crystal structure of FutA bound to Fe(II) | | Descriptor: | FE (II) ION, Putative iron ABC transporter, substrate binding protein | | Authors: | Bolton, R, Tews, I. | | Deposit date: | 2023-03-10 | | Release date: | 2023-08-30 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A redox switch allows binding of Fe(II) and Fe(III) ions in the cyanobacterial iron-binding protein FutA from Prochlorococcus.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9FFD
 | | STRUCTURE OF ALDO-KETO REDUCTASE 1C3 (AKR1C3) IN COMPLEX WITH AN INHIBITOR MEDS765 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Aldo-keto reductase family 1 member C3, ... | | Authors: | Frydenvang, K, Hussain, S, Mirza, O.A. | | Deposit date: | 2024-05-23 | | Release date: | 2024-08-21 | | Last modified: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | AI Based Discovery of a New AKR1C3 Inhibitor for Anticancer Applications.
Acs Med.Chem.Lett., 15, 2024
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8C4Y
 | | SFX structure of FutA bound to Fe(III) | | Descriptor: | FE (III) ION, Putative iron ABC transporter, substrate binding protein | | Authors: | Bolton, R, Tews, I. | | Deposit date: | 2023-01-05 | | Release date: | 2023-08-30 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A redox switch allows binding of Fe(II) and Fe(III) ions in the cyanobacterial iron-binding protein FutA from Prochlorococcus.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8RK1
 | | Crystal structure of FutA bound to Fe(III) solved by neutron diffraction | | Descriptor: | FE (III) ION, Putative iron ABC transporter, substrate binding protein | | Authors: | Bolton, R, Tews, I. | | Deposit date: | 2023-12-22 | | Release date: | 2024-01-17 | | Last modified: | 2024-10-16 | | Method: | NEUTRON DIFFRACTION (2.095 Å) | | Cite: | A redox switch allows binding of Fe(II) and Fe(III) ions in the cyanobacterial iron-binding protein FutA from Prochlorococcus.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9FZ6
 | | A 2.58A crystal structure of S. aureus DNA gyrase and DNA with metals identified through anomalous scattering | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*G)-3'), DNA (5'-D(*AP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | | Authors: | Morgan, H, Duman, R, Bax, B.D, Warren, A.J. | | Deposit date: | 2024-07-04 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | How do gepotidacin and zolifodacin stabilize DNA-cleavage complexes with bacterial type IIA topoisomerases? 1. Experimental definition of metal binding sites
To be published
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6P5D
 | | Photoactive Yellow Protein PYP 30ps | | Descriptor: | Photoactive yellow protein | | Authors: | Pandey, S, Schmidt, M. | | Deposit date: | 2019-05-30 | | Release date: | 2019-09-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Time-resolved serial femtosecond crystallography at the European XFEL.
Nat.Methods, 17, 2020
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5F7M
 | | Blood group antigen binding adhesin BabA of Helicobacter pylori strain 17875 in complex with blood group H Lewis b hexasaccharide | | Descriptor: | Adhesin binding fucosylated histo-blood group antigen, Nanobody Nb-ER19, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Moonens, K, Gideonsson, P, Subedi, S, Romao, E, Oscarson, S, Muyldermans, S, Boren, T, Remaut, H. | | Deposit date: | 2015-12-08 | | Release date: | 2016-01-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Structural Insights into Polymorphic ABO Glycan Binding by Helicobacter pylori.
Cell Host Microbe, 19, 2016
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5F7W
 | | Blood group antigen binding adhesin BabA of Helicobacter pylori strain 17875 in complex with blood group B Lewis b heptasaccharide | | Descriptor: | Adhesin binding fucosylated histo-blood group antigen, Nanobody Nb-ER19, alpha-L-fucopyranose-(1-2)-[alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Moonens, K, Gideonsson, P, Subedi, S, Romao, E, Oscarson, S, Muyldermans, S, Boren, T, Remaut, H. | | Deposit date: | 2015-12-08 | | Release date: | 2016-01-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Structural Insights into Polymorphic ABO Glycan Binding by Helicobacter pylori.
Cell Host Microbe, 19, 2016
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5F7N
 | | Blood group antigen binding adhesin BabA of Helicobacter pylori strain 17875 in complex with blood group A Lewis b pentasaccharide | | Descriptor: | Adhesin binding fucosylated histo-blood group antigen, Nanobody Nb-ER19, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Moonens, K, Gideonsson, P, Subedi, S, Romao, E, Oscarson, S, Muyldermans, S, Boren, T, Remaut, H. | | Deposit date: | 2015-12-08 | | Release date: | 2016-01-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structural Insights into Polymorphic ABO Glycan Binding by Helicobacter pylori.
Cell Host Microbe, 19, 2016
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6P5G
 | | Photoactive Yellow Protein PYP Dark Full | | Descriptor: | Photoactive yellow protein | | Authors: | Pandey, S, Schmidt, M. | | Deposit date: | 2019-05-30 | | Release date: | 2019-09-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Time-resolved serial femtosecond crystallography at the European XFEL.
Nat.Methods, 17, 2020
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6P4I
 | | Photoactive Yellow Protein PYP 10ps | | Descriptor: | Photoactive yellow protein | | Authors: | Pandey, S, Schmidt, M. | | Deposit date: | 2019-05-27 | | Release date: | 2019-09-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Time-resolved serial femtosecond crystallography at the European XFEL.
Nat.Methods, 17, 2020
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