8FG5
 
 | | Apo mouse acidic mammalian chitinase, catalytic domain at 100 K | | Descriptor: | Acidic mammalian chitinase, MAGNESIUM ION | | Authors: | Diaz, R.E, Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2022-12-12 | | Release date: | 2023-03-01 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural characterization of ligand binding and pH-specific enzymatic activity of mouse Acidic Mammalian Chitinase.
Biorxiv, 2024
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8FRC
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8FRA
 | | Mouse acidic mammalian chitinase, catalytic domain in complex with diacetylchitobiose at pH 5.60 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acidic mammalian chitinase, ... | | Authors: | Diaz, R.E, Fraser, J.S. | | Deposit date: | 2023-01-06 | | Release date: | 2023-03-08 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural characterization of ligand binding and pH-specific enzymatic activity of mouse Acidic Mammalian Chitinase.
Biorxiv, 2024
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4FP4
 | | Crystal structure of isoprenoid synthase a3mx09 (target efi-501993) from pyrobaculum calidifontis | | Descriptor: | GERAN-8-YL GERAN, Polyprenyl synthetase, UNKNOWN ATOM OR ION, ... | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Poulter, C.D, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-06-21 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Prediction of function for the polyprenyl transferase subgroup in the isoprenoid synthase superfamily.
Proc.Natl.Acad.Sci.USA, 110, 2013
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3IQD
 | | Structure of Octopine-dehydrogenase in complex with NADH and Agmatine | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, AGMATINE, Octopine dehydrogenase | | Authors: | Smits, S.H.J, Meyer, T, Mueller, A, Willbold, D, Grieshaber, M.K, Schmitt, L. | | Deposit date: | 2009-08-20 | | Release date: | 2010-08-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Insights into the mechanism of ligand binding to octopine dehydrogenase from Pecten maximus by NMR and crystallography
Plos One, 5, 2010
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2VA5
 | | X-ray crystal structure of beta secretase complexed with compound 8c | | Descriptor: | 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L, Patel, S, Spear, N, Tian, G. | | Deposit date: | 2007-08-30 | | Release date: | 2007-11-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
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3L2Y
 | | The structure of C-reactive protein bound to phosphoethanolamine | | Descriptor: | C-reactive protein, CALCIUM ION, PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER | | Authors: | Mikolajek, H, Kolstoe, S.E, Wood, S.P, Pepys, M.B. | | Deposit date: | 2009-12-15 | | Release date: | 2010-12-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of ligand specificity in the human pentraxins, C-reactive protein and serum amyloid P component.
J.Mol.Recognit., 24, 2011
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4JRN
 | | ROP18 kinase domain in complex with AMP-PNP and sucrose | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Rhoptry kinase family protein, ... | | Authors: | Lim, D, Gold, D.A, Lindsay, J, Rosowski, E.E, Niedelman, W, Yaffe, M.B, Saeij, J.P.J. | | Deposit date: | 2013-03-21 | | Release date: | 2013-10-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Structure of the Toxoplasma gondii ROP18 kinase domain reveals a second ligand binding pocket required for acute virulence.
J.Biol.Chem., 288, 2013
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2Y93
 | | Crystal Structure of cis-Biphenyl-2,3-dihydrodiol-2,3-dehydrogenase (BphB)from Pandoraea pnomenusa strain B-356. | | Descriptor: | CIS-2,3-DIHYDROBIPHENYL-2,3-DIOL DEHYDROGENASE | | Authors: | Dhindwal, S, Patil, D.N, Kumar, P. | | Deposit date: | 2011-02-11 | | Release date: | 2011-08-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Biochemical Studies and Ligand-Bound Structures of Biphenyl Dehydrogenase from Pandoraea Pnomenusa Strain B-356 Reveal a Basis for Broad Specificity of the Enzyme.
J.Biol.Chem., 286, 2011
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8I5I
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8I5H
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4JLY
 | | Dodecameric structure of spermidine N-acetyltransferase from Vibrio cholerae | | Descriptor: | SULFATE ION, Spermidine n1-acetyltransferase | | Authors: | Filippova, E.V, Minasov, G, Shuvalova, L, Kiryukhina, O, Kuhn, M.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-03-13 | | Release date: | 2013-04-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.882 Å) | | Cite: | Substrate-Induced Allosteric Change in the Quaternary Structure of the Spermidine N-Acetyltransferase SpeG.
J.Mol.Biol., 427, 2015
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2VA6
 | | X-ray crystal structure of beta secretase complexed with compound 24 | | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA SECRETASE 1, IODIDE ION | | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | | Deposit date: | 2007-08-30 | | Release date: | 2007-11-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
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5A6X
 | | Structure of the LecB lectin from Pseudomonas aeruginosa strain PA14 in complex with alpha-methyl-fucoside | | Descriptor: | CALCIUM ION, FUCOSE-BINDING LECTIN PA-IIL, methyl alpha-L-fucopyranoside | | Authors: | Sommer, R, Wagner, S, Varrot, A, Khaledi, A, Haussler, S, Imberty, A, Titz, A. | | Deposit date: | 2015-07-02 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The virulence factor LecB varies in clinical isolates: consequences for ligand binding and drug discovery.
Chem Sci, 7, 2016
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8UH8
 | | Crystal structure of SARS-CoV-2 main protease E166V (Apo structure) | | Descriptor: | ORF1a polyprotein | | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2023-10-07 | | Release date: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
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1H2G
 | | Altered substrate specificity mutant of penicillin acylase | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, PENICILLIN G ACYLASE ALPHA SUBUNIT, ... | | Authors: | McVey, C.E, Morillas, M, Brannigan, J.A, Ladurner, A.G, Forney, L.J, Virden, R. | | Deposit date: | 2002-08-08 | | Release date: | 2003-07-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mutations of Penicillin Acylase Residue B71 Extend Substrate Specificity by Decreasing Steric Constraints for Substrate Binding
Biochem.J., 371, 2003
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4ADM
 | | Crystal structure of Rv1098c in complex with meso-tartrate | | Descriptor: | FUMARATE HYDRATASE CLASS II, GLYCEROL, S,R MESO-TARTARIC ACID | | Authors: | Mechaly, A.E, Haouz, A, Miras, I, Weber, P, Shepard, W, Cole, S, Alzari, P.M, Bellinzoni, M. | | Deposit date: | 2011-12-27 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Conformational Changes Upon Ligand Binding in the Essential Class II Fumarase Rv1098C from Mycobacterium Tuberculosis.
FEBS Lett., 586, 2012
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8UH5
 | | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-272 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2023-10-06 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
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3AF0
 | | Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with GDP and Pantothenate | | Descriptor: | CHLORIDE ION, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Chetnani, B, Kumar, P, Surolia, A, Vijayan, M. | | Deposit date: | 2010-02-19 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | M. tuberculosis pantothenate kinase: dual substrate specificity and unusual changes in ligand locations
J.Mol.Biol., 400, 2010
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3AF4
 | | Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with GMPPCP | | Descriptor: | GLYCEROL, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, Pantothenate kinase | | Authors: | Chetnani, B, Kumar, P, Surolia, A, Vijayan, M. | | Deposit date: | 2010-02-22 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | M. tuberculosis pantothenate kinase: dual substrate specificity and unusual changes in ligand locations
J.Mol.Biol., 400, 2010
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8UH9
 | | Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-272 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2023-10-07 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.067 Å) | | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
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8IOD
 | | Cryo-EM structure of the PG-901-bound human melanocortin receptor 5 (MC5R)-Gs complex | | Descriptor: | CALCIUM ION, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1,HiBiT, ... | | Authors: | Feng, W.B, Zhou, Q.T, Chen, X.Y, Dai, A.T, Cai, X.Q, Liu, X, Zhao, F.H, Chen, Y, Ye, C.Y, Xu, Y.N, Cong, Z.T, Li, H, Lin, S, Yang, D.H, Wang, M.W. | | Deposit date: | 2023-03-10 | | Release date: | 2023-09-20 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (2.59 Å) | | Cite: | Structural insights into ligand recognition and subtype selectivity of the human melanocortin-3 and melanocortin-5 receptors.
Cell Discov, 9, 2023
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7D6J
 | | Human serum albumin complexed with benzbromarone | | Descriptor: | Serum albumin, [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone | | Authors: | Kawai, A, Yamasaki, K. | | Deposit date: | 2020-09-30 | | Release date: | 2021-02-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | Interaction of Benzbromarone with Subdomains IIIA and IB/IIA on Human Serum Albumin as the Primary and Secondary Binding Regions.
Mol Pharm., 18, 2021
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1RZL
 | | RICE NONSPECIFIC LIPID TRANSFER PROTEIN | | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, NONSPECIFIC LIPID TRANSFER PROTEIN, SULFATE ION | | Authors: | Lee, J.Y, Min, K.S, Cha, H, Shin, D.H, Hwang, K.Y, Suh, S.W. | | Deposit date: | 1997-10-09 | | Release date: | 1998-12-16 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Rice non-specific lipid transfer protein: the 1.6 A crystal structure in the unliganded state reveals a small hydrophobic cavity.
J.Mol.Biol., 276, 1998
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8FRB
 | | Mouse acidic mammalian chitinase, catalytic domain in complex with N,N'-diacetylchitobiose at pH 5.25 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetylamino-2-deoxy-alpha-L-idopyranose, ... | | Authors: | Diaz, R.E, Fraser, J.S. | | Deposit date: | 2023-01-06 | | Release date: | 2023-03-08 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural characterization of ligand binding and pH-specific enzymatic activity of mouse Acidic Mammalian Chitinase.
Biorxiv, 2024
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