4DFS
 
 | | Structure of the catalytic domain of an endo-1,3-beta-glucanase (laminarinase) from Thermotoga petrophila RKU-1 | | Descriptor: | CALCIUM ION, Glycoside hydrolase, family 16, ... | | Authors: | Meza, A.N, Ruller, R, Prade, R.A, Squina, F.M, Santos, C.R, Murakami, M.T. | | Deposit date: | 2012-01-24 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.754 Å) | | Cite: | Structural studies of an endo-1,3-beta-glucanase from Thermotoga petrophila RKU-1
To be Published
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1VET
 | | Crystal Structure of p14/MP1 at 1.9 A resolution | | Descriptor: | Late endosomal/lysosomal Mp1 interacting protein, Mitogen-activated protein kinase kinase 1 interacting protein 1 | | Authors: | Kurzbauer, R, Teis, D, Maurer-Stroh, S, Eisenhaber, F, Hekman, M, Bourenkov, G.P, Bartunik, H.D, Huber, L.A, Clausen, T. | | Deposit date: | 2004-04-05 | | Release date: | 2004-08-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the p14/MP1 scaffolding complex: How a twin couple attaches mitogen- activated protein kinase signaling to late endosomes
Proc.Natl.Acad.Sci.USA, 101, 2004
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1VMA
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3M6G
 | | Crystal structure of actin in complex with lobophorolide | | Descriptor: | (1S,3S,4S,5S,7R,8S,9R,12E,14E,16R,17R,19R)-16-hydroxy-9-{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-3,5,7,17-tetramethoxy-8,14-dimethyl-11H-spiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxiran]-11-one, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | Authors: | Allingham, J.S. | | Deposit date: | 2010-03-15 | | Release date: | 2010-09-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Two molecules of lobophorolide cooperate to stabilize an actin dimer using both their "ring" and "tail" region.
Chem.Biol., 17, 2010
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180L
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3NSW
 | | Crystal Structure of Ancylostoma ceylanicum Excretory-Secretory Protein 2 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Excretory-secretory protein 2 | | Authors: | Kucera, K, Modis, Y. | | Deposit date: | 2010-07-02 | | Release date: | 2011-05-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Ancylostoma ceylanicum Excretory-Secretory Protein 2 Adopts a Netrin-Like Fold and Defines a Novel Family of Nematode Proteins.
J.Mol.Biol., 408, 2011
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6B7F
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3,3-dimethyl-4-(5-vinyl-1H-imidazol-1-yl)isochroman-1-one | | Descriptor: | (4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | | Deposit date: | 2017-10-03 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.562 Å) | | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
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1GOK
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1RL4
 | | Plasmodium falciparum peptide deformylase complex with inhibitor | | Descriptor: | (2R)-2-{[FORMYL(HYDROXY)AMINO]METHYL}HEXANOIC ACID, 2-{N'-[2-(5-AMINO-1-PHENYLCARBAMOYL-PENTYLCARBAMOYL)-HEXYL]-HYDRAZINOMETHYL}-HEXANOIC ACID(5-AMINO-1-PHENYLCARBAMOYL-PENTYL)-AMIDE, COBALT (II) ION, ... | | Authors: | Robien, M.A, Nguyen, K.T, Kumar, A, Hirsh, I, Turley, S, Pei, D, Hol, W.G.J. | | Deposit date: | 2003-11-24 | | Release date: | 2003-12-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | An improved crystal form of Plasmodium falciparum peptide deformylase.
Protein Sci., 13, 2004
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4AOK
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4HBA
 | | Structural and Catalytic Characterization of a Thermal and Acid Stable Variant of Human Carbonic Anhydrase II Containing an Engineered Disulfide Bond | | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION | | Authors: | Boone, C.D, Habibzadegan, A, McKenna, R. | | Deposit date: | 2012-09-27 | | Release date: | 2013-07-31 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.762 Å) | | Cite: | Structural and catalytic characterization of a thermally stable and acid-stable variant of human carbonic anhydrase II containing an engineered disulfide bond.
Acta Crystallogr.,Sect.D, 69, 2013
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7DB8
 | | Crystal structure of Mycobacterium tuberculosis phenylalanyl-tRNA synthetase in complex with compound PF-3845 | | Descriptor: | N-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit, ... | | Authors: | Xu, M, Zhang, X, Xu, L, Chen, S. | | Deposit date: | 2020-10-19 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Re-discovery of PF-3845 as a new chemical scaffold inhibiting phenylalanyl-tRNA synthetase in Mycobacterium tuberculosis .
J.Biol.Chem., 2021
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7DEN
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | 4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Mima, M, Ushiyama, F, Takashima, H. | | Deposit date: | 2020-11-04 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Lead optimization of 2-hydroxymethyl imidazoles as non-hydroxamate LpxC inhibitors: Discovery of TP0586532.
Bioorg.Med.Chem., 30, 2020
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1A7D
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7DEL
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | 3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Mima, M, Ushiyama, F, Tanaka-Yamamoto, N. | | Deposit date: | 2020-11-04 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Lead optimization of 2-hydroxymethyl imidazoles as non-hydroxamate LpxC inhibitors: Discovery of TP0586532.
Bioorg.Med.Chem., 30, 2020
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7DEM
 | | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | | Descriptor: | 5-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Mima, M, Ushiyama, F, Matsuda, Y. | | Deposit date: | 2020-11-04 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Lead optimization of 2-hydroxymethyl imidazoles as non-hydroxamate LpxC inhibitors: Discovery of TP0586532.
Bioorg.Med.Chem., 30, 2020
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4AMZ
 | | PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-2 | | Descriptor: | (5R)-N-benzyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)cyclopent-1-ene-1-carboxamide, GLYCEROL, PROLYL ENDOPEPTIDASE | | Authors: | Kaszuba, K, Rog, T, Danne, R, Canning, P, Fulop, V, Juhasz, T, Szeltner, Z, St-Pierre, J.F, Garcia-Horsman, A, Mannisto, P.T, Karttunen, M, Hokkanen, J, Bunker, A. | | Deposit date: | 2012-03-14 | | Release date: | 2012-05-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular Dynamics, Crystallography and Mutagenesis Studies on the Substrate Gating Mechanism of Prolyl Oligopeptidase.
Biochimie, 94, 2012
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4FJR
 | | Mode of interaction of Merocyanine 540 with HEW Lysozyme | | Descriptor: | 3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid, CHLORIDE ION, Lysozyme C | | Authors: | Mitra, P, Banerjee, M, Basu, S, Biswas, S. | | Deposit date: | 2012-06-12 | | Release date: | 2013-07-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Mode of interaction of Merocyanine 540 dye with lysozyme
To be Published
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3OBQ
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1Z7S
 | | The crystal structure of coxsackievirus A21 | | Descriptor: | CALCIUM ION, GUANOSINE-5'-MONOPHOSPHATE, Human COXSACKIEVIRUS A21, ... | | Authors: | Xiao, C, Bator-Kelly, C.M, Rieder, E, Chipman, P.R, Craig, A, Kuhn, R.J, Wimmer, E, Rossmann, M.G. | | Deposit date: | 2005-03-28 | | Release date: | 2005-08-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The crystal structure of coxsackievirus a21 and its interaction with icam-1.
Structure, 13, 2005
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2O3G
 | | Structural Genomics, the crystal structure of a conserved putative domain from Neisseria meningitidis MC58 | | Descriptor: | 1,2-ETHANEDIOL, Putative protein | | Authors: | Tan, K, Volkart, L, Gu, M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2006-12-01 | | Release date: | 2007-01-02 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | The crystal structure of a conserved putative domain from Neisseria meningitidis MC58
To be Published
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1RGU
 | | The crystal structure of human Tyrosyl-DNA Phosphodiesterase complexed with vanadate, octopamine, and tetranucleotide AGTG | | Descriptor: | 4-(2S-AMINO-1-HYDROXYETHYL)PHENOL, 5'-D(*AP*GP*TP*G)-3', SPERMINE, ... | | Authors: | Davies, D.R, Interthal, H, Champoux, J.J, Hol, W.G. | | Deposit date: | 2003-11-13 | | Release date: | 2004-03-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Explorations of peptide and oligonucleotide binding sites of tyrosyl-DNA phosphodiesterase using vanadate complexes.
J.Med.Chem., 47, 2004
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7FUF
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | | Descriptor: | (8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G. | | Deposit date: | 2023-02-08 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.919 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
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3O23
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7FUG
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | | Descriptor: | (8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G. | | Deposit date: | 2023-02-08 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.106 Å) | | Cite: | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
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