1W1Y
 
 | | Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(L-Tyr-L-Pro) at 1.85 A resolution | | Descriptor: | CHITINASE B, CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR, GLYCEROL, ... | | Authors: | Houston, D.R, Synstad, B, Eijsink, V.G.H, Eggleston, I, Van Aalten, D.M.F. | | Deposit date: | 2004-06-24 | | Release date: | 2005-01-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors
J.Med.Chem., 47, 2004
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1W08
 | | STRUCTURE OF T70N HUMAN LYSOZYME | | Descriptor: | CHLORIDE ION, LYSOZYME | | Authors: | Johnson, R, Christodoulou, J, Luisi, B, Dumoulin, M, Caddy, G, Alcocer, M, Murtagh, G, Archer, D.B, Dobson, C.M. | | Deposit date: | 2004-06-02 | | Release date: | 2004-06-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Rationalising Lysozyme Amyloidosis: Insights from the Structure and Solution Dynamics of T70N Lysozyme.
J.Mol.Biol., 352, 2005
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4F9B
 | | Human CDC7 kinase in complex with DBF4 and PHA767491 | | Descriptor: | 2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Cell division cycle 7-related protein kinase, Protein DBF4 homolog A, ... | | Authors: | Hughes, S, Cherepanov, P. | | Deposit date: | 2012-05-18 | | Release date: | 2012-10-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of human CDC7 kinase in complex with its activator DBF4.
Nat.Struct.Mol.Biol., 19, 2012
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1WA0
 | | Crystal Structure Of W138H Mutant Of Alcaligenes Xylosoxidans Nitrite Reductase | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, COPPER (II) ION, DISSIMILATORY COPPER-CONTAINING NITRITE REDUCTASE, ... | | Authors: | Barrett, M.L, Harris, R.L, Antonyuk, S.V, Strange, R.W, Hough, M.A, Eady, R.R, Sawers, G, Hasnain, S.S. | | Deposit date: | 2004-10-22 | | Release date: | 2005-01-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Insights Into Redox Partner Interactions and Substrate Binding in Nitrite Reductase from Alcaligenes Xylosoxidans: Crystal Structures of the Trp138His and His313Gln Mutants
Biochemistry, 43, 2004
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4F8O
 | | X-ray structure of PsaA from Yersinia pestis, in complex with lactose and AEBSF | | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, CHLORIDE ION, GUANIDINE, ... | | Authors: | Bao, R, Esser, L, Xia, D. | | Deposit date: | 2012-05-17 | | Release date: | 2013-05-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for the specific recognition of dual receptors by the homopolymeric pH 6 antigen (Psa) fimbriae of Yersinia pestis.
Proc.Natl.Acad.Sci.USA, 110, 2013
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1W1T
 | | Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(His-L-Pro) at 1.9 A resolution | | Descriptor: | CHITINASE B, CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR, GLYCEROL, ... | | Authors: | Houston, D.R, Synstad, B, Eijsink, V.G.H, Eggleston, I, van Aalten, D.M.F. | | Deposit date: | 2004-06-24 | | Release date: | 2005-01-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors
J.Med.Chem., 47, 2004
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1W3J
 | | Family 1 b-glucosidase from Thermotoga maritima in complex with tetrahydrooxazine | | Descriptor: | BETA-GLUCOSIDASE, TETRAHYDROOXAZINE | | Authors: | Gloster, T.M, Macdonald, J.M, Tarling, C.A, Stick, R.V, Withers, S.W, Davies, G.J. | | Deposit date: | 2004-07-16 | | Release date: | 2004-09-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural, Thermodynamic, and Kinetic Analyses of Tetrahydrooxazine-Derived Inhibitors Bound to {Beta}-Glucosidases
J.Biol.Chem., 279, 2004
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4FA3
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid (86) | | Descriptor: | (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | | Deposit date: | 2012-05-21 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
J.Med.Chem., 55, 2012
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8RJY
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3899 (compound 58 in publication) | | Descriptor: | 3C-like proteinase nsp5, ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | Deposit date: | 2023-12-22 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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8RJV
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3778 (compound 12 in publication) | | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase nsp5 | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | Deposit date: | 2023-12-21 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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1WA2
 | | Crystal Structure Of H313Q Mutant Of Alcaligenes Xylosoxidans Nitrite Reductase with nitrite bound | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, COPPER (II) ION, DISSIMILATORY COPPER-CONTAINING NITRITE REDUCTASE,, ... | | Authors: | Barrett, M.L, Harris, R.L, Antonyuk, S.V, Strange, R.W, Hough, M.A, Eady, R.R, Sawers, G, Hasnain, S.S. | | Deposit date: | 2004-10-22 | | Release date: | 2005-01-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Insights Into Redox Partner Interactions and Substrate Binding in Nitrite Reductase from Alcaligenes Xylosoxidans: Crystal Structures of the Trp138His and His313Gln Mutants
Biochemistry, 43, 2004
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8RJZ
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GUE-3801 (compound 80 in publication) | | Descriptor: | (7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase nsp5, ... | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | Deposit date: | 2023-12-22 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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8RQH
 | | Crystal Structure of the flavoprotein monooxygenase TrlE from Streptomyces cyaneofuscatus Soc7 | | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, ... | | Authors: | Sowa, S.T, Hoeing, L.S, Jakob, R.P, Maier, T, Teufel, R. | | Deposit date: | 2024-01-18 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Biosynthesis of the bacterial antibiotic 3,7-dihydroxytropolone through enzymatic salvaging of catabolic shunt products.
Chem Sci, 15, 2024
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1W1P
 | | Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(Gly-L-Pro) at 2.1 A resolution | | Descriptor: | CHITINASE B, CYCLO-(GLYCINE-L-PROLINE) INHIBITOR, GLYCEROL, ... | | Authors: | Houston, D.R, Synstad, B, Eijsink, V.G.H, Eggleston, I, Van Aalten, D.M.F. | | Deposit date: | 2004-06-23 | | Release date: | 2005-01-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors
J.Med.Chem., 47, 2004
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1W1V
 | | Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(L-Arg-L-Pro) at 1.85 A resolution | | Descriptor: | CHITINASE B, CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR, GLYCEROL, ... | | Authors: | Houston, D.R, Synstad, B, Eijsink, V.G.H, Eggleston, I, Van Aalten, D.M.F. | | Deposit date: | 2004-06-24 | | Release date: | 2005-01-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors
J.Med.Chem., 47, 2004
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4FFG
 | | Crystal Structure of Levan Fructotransferase from Arthrobacter ureafaciens in complex with DFA-IV | | Descriptor: | (1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol, Levan fructotransferase, beta-D-fructofuranose-(2-6)-beta-D-fructofuranose | | Authors: | Park, J, Rhee, S. | | Deposit date: | 2012-06-01 | | Release date: | 2012-07-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and functional basis for substrate specificity and catalysis of levan fructotransferase.
J.Biol.Chem., 287, 2012
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1W07
 | | Arabidopsis thaliana acyl-CoA oxidase 1 | | Descriptor: | ACYL-COA OXIDASE, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Henriksen, A, Pedersen, L. | | Deposit date: | 2004-06-01 | | Release date: | 2004-12-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Acyl-Coa Oxidase 1 from Arabidopsis Thaliana. Structure of a Key Enzyme in Plant Lipid Metabolism
J.Mol.Biol., 345, 2005
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4FGL
 | | Reduced quinone reductase 2 in complex with chloroquine | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Leung, K.K, Shilton, B.H. | | Deposit date: | 2012-06-04 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structures of quinone reductase 2 bound to antimalarial drugs reveal conformational change upon reduction
J.Biol.Chem., 2013
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4FGK
 | | Oxidized quinone reductase 2 in complex with chloroquine | | Descriptor: | (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Leung, K.K, Shilton, B.H. | | Deposit date: | 2012-06-04 | | Release date: | 2013-03-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | Crystal structures of quinone reductase 2 bound to antimalarial drugs reveal conformational change upon reduction
J.Biol.Chem., 2013
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8RF2
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 1E7 refined against the anomalous diffraction data | | Descriptor: | 1-benzothiophen-5-amine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | Deposit date: | 2023-12-12 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RFC
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2_AL1 refined against the anomalous diffraction data | | Descriptor: | (1~{R})-1-(4-bromophenyl)ethanamine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | Deposit date: | 2023-12-12 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RGL
 | | Structure of Human Serum Albumin in complex with Aristolochic Acid I at 1.9 A resolution - Optimized | | Descriptor: | 1,2-ETHANEDIOL, 8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid, MYRISTIC ACID, ... | | Authors: | Pomyalov, S, Sidorenko, V.S, Grollman, A.P, Shoham, G. | | Deposit date: | 2023-12-13 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and mechanistic insights into the transport of aristolochic acids and their active metabolites by human serum albumin.
J.Biol.Chem., 300, 2024
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1W3U
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8RFD
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2_AL2 refined against the anomalous diffraction data | | Descriptor: | (1~{R})-1-(4-iodophenyl)ethanamine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | Deposit date: | 2023-12-12 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RGK
 | | Structure of Human Serum Albumin in complex with Aristolochic Acid at 1.9 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid, MYRISTIC ACID, ... | | Authors: | Pomyalov, S, Sidorenko, V.S, Grollman, A.P, Shoham, G. | | Deposit date: | 2023-12-13 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and mechanistic insights into the transport of aristolochic acids and their active metabolites by human serum albumin.
J.Biol.Chem., 300, 2024
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