5HS0
 
 | | Computationally Designed Cyclic Tetramer ank1C4_7 | | Descriptor: | Ankyrin domain protein ank1C4_7, GLYCEROL, SULFATE ION | | Authors: | McNamara, D.E, Cascio, D, Fallas, J.A, Baker, D, Yeates, T.O. | | Deposit date: | 2016-01-24 | | Release date: | 2017-04-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Computational design of self-assembling cyclic protein homo-oligomers.
Nat Chem, 9, 2017
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5HSG
 | | Crystal structure of an ABC transporter Solute Binding Protein from Klebsiella pneumoniae (KPN_01730, target EFI-511059), APO open structure | | Descriptor: | MAGNESIUM ION, Putative ABC transporter, nucleotide binding/ATPase protein | | Authors: | Roth, Y, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Koss, J, Wasserman, S.R, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2016-01-25 | | Release date: | 2016-03-02 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure of an ABC transporter Solute Binding Protein from Klebsiella pneumoniae (KPN_01730, target EFI-511059), APO open structure
To be published
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5HKG
 | | Total chemical synthesis, refolding and crystallographic structure of a fully active immunophilin: calstabin 2 (FKBP12.6). | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, ... | | Authors: | Sirigu, S, Huet, T, Bacchi, M, Jullian, M, Fould, B, Ferry, G, Vuillard, L, Chavas, L, Puget, K, Nosjean, O, Boutin, J.A. | | Deposit date: | 2016-01-14 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Total chemical synthesis, refolding, and crystallographic structure of fully active immunophilin calstabin 2 (FKBP12.6).
Protein Sci., 25, 2016
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5HKO
 | | Crystal structure of ABC transporter Solute Binding Protein MSMEG_3598 from Mycobacterium smegmatis str. MC2 155, target EFI-510969, in complex with L-sorbitol | | Descriptor: | ABC transporter, carbohydrate uptake transporter-2 (CUT2) family, periplasmic sugar-binding protein, ... | | Authors: | Roth, Y, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Koss, J, Wasserman, S.R, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2016-01-14 | | Release date: | 2016-02-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structure of ABC transporter Solute Binding Protein MSMEG_3598 from Mycobacterium smegmatis str. MC2 155, target EFI-510969, in complex with L-sorbitol
To be published
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1SZX
 | | Role Of Hydrogen Bonding In The Active Site Of Human Manganese Superoxide Dismutase | | Descriptor: | MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial | | Authors: | Greenleaf, W.B, Perry, J.J, Hearn, A.S, Cabelli, D.E, Lepock, J.R, Stroupe, M.E, Tainer, J.A, Nick, H.S, Silverman, D.N. | | Deposit date: | 2004-04-06 | | Release date: | 2004-04-27 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Role of hydrogen bonding in the active site of human manganese superoxide dismutase.
Biochemistry, 43, 2004
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1T31
 | | A Dual Inhibitor of the Leukocyte Proteases Cathepsin G and Chymase with Therapeutic Efficacy in Animals Models of Inflammation | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBONYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | de Garavilla, L, Greco, M.N, Giardino, E.C, Wells, G.I, Haertlein, B.J, Kauffman, J.A, Corcoran, T.W, Derian, C.K, Eckardt, A.J, Abraham, W.M, Sukumar, N, Chen, Z, Pineda, A.O, Mathews, F.S, Di Cera, E, Andrade-Gordon, P, Damiano, B.P, Maryanoff, B.E, Pereira, P.J.B, Wang, Z.M, Rubin, H, Huber, R, Bode, W, Schechter, N.M, Strobl, S. | | Deposit date: | 2004-04-23 | | Release date: | 2005-03-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A novel, potent dual inhibitor of the leukocyte proteases cathepsin G and chymase: molecular mechanisms and anti-inflammatory activity in vivo.
J.Biol.Chem., 280, 2005
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5HRZ
 | | Computationally Designed Trimer 1na0C3_3 | | Descriptor: | TPR domain protein 1na0C3_3 | | Authors: | Cascio, D, McNamara, D.E, Fallas, J.A, Baker, D, Yeates, T.O. | | Deposit date: | 2016-01-24 | | Release date: | 2017-04-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Computational design of self-assembling cyclic protein homo-oligomers.
Nat Chem, 9, 2017
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1TB6
 | | 2.5A Crystal Structure of the Antithrombin-Thrombin-Heparin Ternary Complex | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfonato-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-beta-D-glucopyranuronic acid-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-alpha-L-idopyranuronic acid-(1-4)-methyl 3-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Li, W, Johnson, D.J, Esmon, C.T, Huntington, J.A. | | Deposit date: | 2004-05-19 | | Release date: | 2004-08-17 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the antithrombin-thrombin-heparin ternary complex reveals the antithrombotic mechanism of heparin.
Nat.Struct.Mol.Biol., 11, 2004
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1TCO
 | | TERNARY COMPLEX OF A CALCINEURIN A FRAGMENT, CALCINEURIN B, FKBP12 AND THE IMMUNOSUPPRESSANT DRUG FK506 (TACROLIMUS) | | Descriptor: | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, CALCIUM ION, FE (III) ION, ... | | Authors: | Griffith, J.P, Kim, J.L, Kim, E.E, Sintchak, M.D, Thomson, J.A, Fitzgibbon, M.J, Fleming, M.A, Caron, P.R, Hsiao, K, Navia, M.A. | | Deposit date: | 1996-08-21 | | Release date: | 1997-02-12 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | X-ray structure of calcineurin inhibited by the immunophilin-immunosuppressant FKBP12-FK506 complex.
Cell(Cambridge,Mass.), 82, 1995
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1T15
 | | Crystal Structure of the Brca1 BRCT Domains in Complex with the Phosphorylated Interacting Region from Bach1 Helicase | | Descriptor: | BRCA1 interacting protein C-terminal helicase 1, Breast cancer type 1 susceptibility protein | | Authors: | Clapperton, J.A, Manke, I.A, Lowery, D.M, Ho, T, Haire, L.F, Yaffe, M.B, Smerdon, S.J. | | Deposit date: | 2004-04-15 | | Release date: | 2004-05-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure and mechanism of BRCA1 BRCT domain recognition of phosphorylated BACH1 with implications for cancer
Nat.Struct.Mol.Biol., 11, 2004
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1M8H
 | | inducible nitric oxide synthase with 6-nitroindazole bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-NITROINDAZOLE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Rosenfeld, R.J, Garcin, E.D, Panda, K, Andersson, G, Aberg, A, Wallace, A.V, Stuehr, D.J, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2002-07-24 | | Release date: | 2002-08-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency
Biochemistry, 41, 2002
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1M9K
 | | Human Endothelial Nitric Oxide Synthase with 7-Nitroindazole Bound | | Descriptor: | 7-NITROINDAZOLE, PROTOPORPHYRIN IX CONTAINING FE, ZINC ION, ... | | Authors: | Rosenfeld, R.J, Garcin, E.D, Panda, K, Andersson, G, Aberg, A, Wallace, A.V, Stuehr, D.J, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2002-07-29 | | Release date: | 2002-08-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency
Biochemistry, 41, 2002
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1SSZ
 | | Conformational Mapping of Mini-B: An N-terminal/C-terminal Construct of Surfactant Protein B Using 13C-Enhanced Fourier Transform Infrared (FTIR) Spectroscopy | | Descriptor: | Pulmonary surfactant-associated protein B | | Authors: | Waring, A.J, Walther, F.J, Gordon, L.M, Hernandez-Juviel, J.M, Hong, T, Sherman, M.A, Alonso, C, Alig, T, Braun, A, Bacon, D, Zasadzinski, J.A. | | Deposit date: | 2004-03-24 | | Release date: | 2004-06-15 | | Last modified: | 2019-04-24 | | Method: | INFRARED SPECTROSCOPY | | Cite: | The role of charged amphipathic helices in the structure and function of surfactant protein B.
J.Pept.Res., 66, 2005
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1TEU
 | | Effect of Shuttle Location and pH Environment on H+ Transfer in Human Carbonic Anhydrase II | | Descriptor: | Carbonic anhydrase II, ZINC ION | | Authors: | Fisher, Z, Hernandez Prada, J.A, Tu, C.K, Duda, D, Yoshioka, C, An, H, Govindasamy, L, Silverman, D.N, McKenna, R. | | Deposit date: | 2004-05-25 | | Release date: | 2005-01-25 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and Kinetic Characterization of Active-Site Histidine as a Proton Shuttle in Catalysis by Human Carbonic Anhydrase II
Biochemistry, 44, 2005
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1SZU
 | | The structure of gamma-aminobutyrate aminotransferase mutant: V241A | | Descriptor: | 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-aminobutyrate aminotransferase, ... | | Authors: | Liu, W, Peterson, P.E, Langston, J.A, Jin, X, Zhou, X, Fisher, A.J, Toney, M.D. | | Deposit date: | 2004-04-06 | | Release date: | 2005-03-01 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Kinetic and Crystallographic Analysis of Active Site Mutants of Escherichia coligamma-Aminobutyrate Aminotransferase.
Biochemistry, 44, 2005
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1TKK
 | | The Structure of a Substrate-Liganded Complex of the L-Ala-D/L-Glu Epimerase from Bacillus subtilis | | Descriptor: | ALANINE, GLUTAMIC ACID, MAGNESIUM ION, ... | | Authors: | Klenchin, V.A, Schmidt, D.M, Gerlt, J.A, Rayment, I. | | Deposit date: | 2004-06-08 | | Release date: | 2004-08-31 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Evolution of Enzymatic Activities in the Enolase Superfamily: Structure of a Substrate-Liganded Complex of the l-Ala-d/l-Glu Epimerase from Bacillus subtilis(,).
Biochemistry, 43, 2004
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1T39
 | | HUMAN O6-ALKYLGUANINE-DNA ALKYLTRANSFERASE COVALENTLY CROSSLINKED TO DNA | | Descriptor: | 5'-D(*GP*CP*CP*AP*TP*GP*(E1X)P*CP*TP*AP*GP*TP*A)-3', 5'-D(*TP*AP*CP*TP*AP*GP*CP*CP*AP*TP*GP*GP*C)-3', Methylated-DNA--protein-cysteine methyltransferase | | Authors: | Daniels, D.S, Woo, T.T, Luu, K.X, Noll, D.M, Clarke, N.D, Pegg, A.E, Tainer, J.A. | | Deposit date: | 2004-04-25 | | Release date: | 2004-07-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | DNA binding and nucleotide flipping by the human DNA repair protein AGT.
Nat.Struct.Mol.Biol., 11, 2004
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1T3L
 | | Structural Analysis of the Voltage-Dependent Calcium Channel Beta Subunit Functional Core in Complex with Alpha1 Interaction Domain | | Descriptor: | Dihydropyridine-sensitive L-type, calcium channel beta-2 subunit, Voltage-dependent L-type calcium channel alpha-1S subunit | | Authors: | Opatowsky, Y, Chen, C.-C, Campbell, K.P, Hirsch, J.A. | | Deposit date: | 2004-04-27 | | Release date: | 2004-05-25 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Analysis of Voltage-Dependent Calcium Channel Beta Subunit Functional Core and Its Complex with the Alpha1 Interaction Domain
NEURON, 42, 2004
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1T38
 | | HUMAN O6-ALKYLGUANINE-DNA ALKYLTRANSFERASE BOUND TO DNA CONTAINING O6-METHYLGUANINE | | Descriptor: | 5'-D(*GP*CP*CP*AP*TP*GP*(6OG)P*CP*TP*AP*GP*TP*A)-3', 5'-D(*TP*AP*CP*TP*AP*GP*CP*CP*AP*TP*GP*GP*C)-3', Methylated-DNA--protein-cysteine methyltransferase | | Authors: | Daniels, D.S, Woo, T.T, Luu, K.X, Noll, D.M, Clarke, N.D, Pegg, A.E, Tainer, J.A. | | Deposit date: | 2004-04-25 | | Release date: | 2004-07-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | DNA binding and nucleotide flipping by the human DNA repair protein AGT.
Nat.Struct.Mol.Biol., 11, 2004
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1M3B
 | | Solution structure of a circular form of the N-terminal SH3 domain (A134C, E135G, R191G mutant) from oncogene protein c-Crk. | | Descriptor: | Proto-oncogene C-crk | | Authors: | Schumann, F.H, Varadan, R, Tayakuniyil, P.P, Hall, J.B, Camarero, J.A, Fushman, D. | | Deposit date: | 2002-06-27 | | Release date: | 2003-08-05 | | Last modified: | 2021-10-27 | | Method: | SOLUTION NMR | | Cite: | Changing protein backbone topology: Structural and dynamic consequences of the backbone cyclization in SH3 domain
To be Published
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5I35
 | | Structure of the Human mitochondrial kinase COQ8A R611K with AMPPNP (Cerebellar Ataxia and Ubiquinone Deficiency Through Loss of Unorthodox Kinase Activity) | | Descriptor: | Atypical kinase ADCK3, mitochondrial, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Bingman, C.A, Stefely, J.A, Pagliarini, D.J, Mitochondrial Protein Partnership (MPP) | | Deposit date: | 2016-02-09 | | Release date: | 2016-08-17 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Cerebellar Ataxia and Coenzyme Q Deficiency through Loss of Unorthodox Kinase Activity.
Mol.Cell, 63, 2016
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1MDZ
 | | Crystal structure of ArnB aminotransferase with cycloserine and pyridoxal 5' phosphate | | Descriptor: | ArnB aminotransferase, D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Noland, B.W, Newman, J.M, Hendle, J, Badger, J, Christopher, J.A, Tresser, J, Buchanan, M.D, Wright, T, Rutter, M.E, Sanderson, W.E, Muller-Dieckmann, H.-J, Gajiwala, K.S, Sauder, J.M, Buchanan, S.G. | | Deposit date: | 2002-08-07 | | Release date: | 2002-12-11 | | Last modified: | 2018-12-26 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structural studies of Salmonella typhimurium ArnB (PmrH) aminotransferase: A 4-amino-4-deoxy-L-arabinose lipopolysaccharide modifying enzyme
Structure, 10, 2002
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5IC6
 | | Crystal structure of caspase-7 DEVE peptide complex | | Descriptor: | Caspase-7 subunit p11, Caspase-7 subunit p20, DEVE peptide | | Authors: | Seaman, J.E, Julien, O, Lee, P.S, Rettenmaier, T.J, Thomsen, N.D, Wells, J.A. | | Deposit date: | 2016-02-22 | | Release date: | 2016-07-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Cacidases: caspases can cleave after aspartate, glutamate and phosphoserine residues.
Cell Death Differ., 23, 2016
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5I74
 | | X-ray structure of the ts3 human serotonin transporter complexed with Br-citalopram at the central site | | Descriptor: | (1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 8B6 antibody, ... | | Authors: | Coleman, J.A, Green, E.M, Gouaux, E. | | Deposit date: | 2016-02-16 | | Release date: | 2016-04-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.395 Å) | | Cite: | X-ray structures and mechanism of the human serotonin transporter.
Nature, 532, 2016
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1M9A
 | | Crystal structure of the 26 kDa glutathione S-transferase from Schistosoma japonicum complexed with S-hexylglutathione | | Descriptor: | Glutathione S-Transferase 26 kDa, S-HEXYLGLUTATHIONE | | Authors: | Cardoso, R.M.F, Daniels, D.S, Bruns, C.M, Tainer, J.A. | | Deposit date: | 2002-07-28 | | Release date: | 2003-03-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Characterization of the electrophile
binding site and substrate binding
mode of the 26-kDa glutathione
S-transferase from Schistosoma
japonicum
PROTEINS: STRUCT.,FUNCT.,GENET., 51, 2003
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