4JM5
 
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2-Amino-5-methylthiazole | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-AMINO-5-METHYLTHIAZOLE, Cytochrome c peroxidase, ... | | Authors: | Boyce, S.E, Fischer, M, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-03-13 | | Release date: | 2013-05-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JM9
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 3-amino-1-methylpyridinium | | Descriptor: | 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE, Cytochrome c peroxidase, IODIDE ION, ... | | Authors: | Boyce, S.E, Fischer, M, Fish, I. | | Deposit date: | 2013-03-13 | | Release date: | 2013-05-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JQN
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Hydroxybenzaldehyde | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, P-HYDROXYBENZALDEHYDE, ... | | Authors: | Boyce, S.E, Fischer, M, Fish, I. | | Deposit date: | 2013-03-20 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JPU
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with Benzamidine | | Descriptor: | BENZAMIDINE, Cytochrome c peroxidase, PHOSPHATE ION, ... | | Authors: | Boyce, S.E, Fischer, M, Fish, I. | | Deposit date: | 2013-03-19 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JQM
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Aminoquinazoline | | Descriptor: | Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Boyce, S.E, Fischer, M, Fish, I. | | Deposit date: | 2013-03-20 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JMW
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4JMZ
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4JPL
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Azaindole | | Descriptor: | 1H-pyrrolo[3,2-b]pyridine, Cytochrome c peroxidase, PHOSPHATE ION, ... | | Authors: | Boyce, S.E, Fischer, M, Fish, I. | | Deposit date: | 2013-03-19 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JQK
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2-(2-aminopyridin-1-ium-1-yl)ethanol | | Descriptor: | 2-(2-aminopyridin-1-ium-1-yl)ethanol, Cytochrome c peroxidase, PHOSPHATE ION, ... | | Authors: | Boyce, S.E, Fischer, M, Fish, I. | | Deposit date: | 2013-03-20 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JM6
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2,4-diaminopyrimidine | | Descriptor: | Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Boyce, S.E, Fischer, M, Fish, I. | | Deposit date: | 2013-03-13 | | Release date: | 2013-05-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4JPT
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with quinazoline-2,4-diamine | | Descriptor: | Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Boyce, S.E, Fischer, M, Fish, I. | | Deposit date: | 2013-03-19 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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5TMC
 | | Re-refinement of Thermus thermopiles DNA-directed RNA polymerase structure | | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | Authors: | Wang, J. | | Deposit date: | 2016-10-12 | | Release date: | 2016-11-23 | | Last modified: | 2019-02-20 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | On the validation of crystallographic symmetry and the quality of structures.
Protein Sci., 24, 2015
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8FTT
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1N0X
 | | Crystal Structure of a Broadly Neutralizing Anti-HIV-1 Antibody in Complex with a Peptide Mimotope | | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, B2.1 peptide, GLYCEROL, ... | | Authors: | Saphire, E.O, Montero, M, Menendez, A, Irving, M.B, Zwick, M.B, Parren, P.W.H.I, Burton, D.R, Scott, J.K, Wilson, I.A. | | Deposit date: | 2002-10-15 | | Release date: | 2004-04-13 | | Last modified: | 2017-06-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of a Broadly Neutralizing Anti-HIV-1 Antibody in Complex with a Peptide Mimotope
To be Published
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1P7A
 | | Solution Structure of the Third Zinc Finger from BKLF | | Descriptor: | Kruppel-like factor 3, ZINC ION | | Authors: | Simpson, R.J.Y, Cram, E.D, Czolij, R, Matthews, J.M, Crossley, M, Mackay, J.P. | | Deposit date: | 2003-04-30 | | Release date: | 2003-12-30 | | Last modified: | 2016-12-28 | | Method: | SOLUTION NMR | | Cite: | CCHX zinc finger derivatives retain the ability to bind Zn(II) and mediate protein-DNA interactions.
J.Biol.Chem., 278, 2003
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1P7G
 | | Crystal structure of superoxide dismutase from Pyrobaculum aerophilum | | Descriptor: | ACETATE ION, BETA-MERCAPTOETHANOL, Superoxide dismutase | | Authors: | Lee, S, Sawaya, M.R, Eisenberg, D. | | Deposit date: | 2003-05-01 | | Release date: | 2003-12-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of superoxide dismutase from Pyrobaculum aerophilum presents a challenging case in molecular replacement with multiple molecules, pseudo-symmetry and twinning.
Acta Crystallogr.,Sect.D, 59, 2003
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1PSV
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7QGC
 | | H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 5.5 | | Descriptor: | 5,6-DIBROMOBENZOTRIAZOLE, CITRATE ANION, Casein kinase II subunit alpha, ... | | Authors: | Winiewska-Szajewska, M, Czapinska, H, Kaus-Drobek, M, Piasecka, A, Mieczkowska, K, Dadlez, M, Bochtler, M, Poznanski, J. | | Deposit date: | 2021-12-08 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Competition between electrostatic interactions and halogen bonding in the protein-ligand system: structural and thermodynamic studies of 5,6-dibromobenzotriazole-hCK2 alpha complexes.
Sci Rep, 12, 2022
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7QGD
 | | H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 8.5 | | Descriptor: | 5,6-DIBROMOBENZOTRIAZOLE, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Winiewska-Szajewska, M, Czapinska, H, Kaus-Drobek, M, Piasecka, A, Mieczkowska, K, Dadlez, M, Bochtler, M, Poznanski, J. | | Deposit date: | 2021-12-08 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Competition between electrostatic interactions and halogen bonding in the protein-ligand system: structural and thermodynamic studies of 5,6-dibromobenzotriazole-hCK2 alpha complexes.
Sci Rep, 12, 2022
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7QGB
 | | H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 6.5 | | Descriptor: | 5,6-DIBROMOBENZOTRIAZOLE, Casein kinase II subunit alpha | | Authors: | Winiewska-Szajewska, M, Czapinska, H, Kaus-Drobek, M, Piasecka, A, Mieczkowska, K, Dadlez, M, Bochtler, M, Poznanski, J. | | Deposit date: | 2021-12-08 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Competition between electrostatic interactions and halogen bonding in the protein-ligand system: structural and thermodynamic studies of 5,6-dibromobenzotriazole-hCK2 alpha complexes.
Sci Rep, 12, 2022
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7QGE
 | | H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6,7,8-TETRABROMOBENZOTRIAZOLE (TBBt) AT PH 8.5 | | Descriptor: | 4,5,6,7-TETRABROMOBENZOTRIAZOLE, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Winiewska-Szajewska, M, Czapinska, H, Kaus-Drobek, M, Piasecka, A, Mieczkowska, K, Dadlez, M, Bochtler, M, Poznanski, J. | | Deposit date: | 2021-12-08 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Competition between electrostatic interactions and halogen bonding in the protein-ligand system: structural and thermodynamic studies of 5,6-dibromobenzotriazole-hCK2 alpha complexes.
Sci Rep, 12, 2022
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6U7C
 | | Human GRK2 in complex with Gbetagamma subunits and CCG258747 | | Descriptor: | 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(2H-indazol-3-yl)methyl]benzamide, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Bouley, R, Tesmer, J.J.G. | | Deposit date: | 2019-09-02 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | A New Paroxetine-Based GRK2 Inhibitor Reduces Internalization of themu-Opioid Receptor.
Mol.Pharmacol., 97, 2020
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6V4R
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6V4Q
 | | Crystal structure of a MR78-like antibody naive-1 Fab | | Descriptor: | GLYCEROL, ISOPROPYL ALCOHOL, Naive-1 Fab heavy chain, ... | | Authors: | Bozhanova, N.G, Crowe, J.E, Meiler, J. | | Deposit date: | 2019-11-28 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Discovery of Marburg virus neutralizing antibodies from virus-naive human antibody repertoires using large-scale structural predictions.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6MNH
 | | ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide, ... | | Authors: | Hendle, J, Sauder, J.M, Hickey, M.J, Rauch, C.T, Maletic, M, Schwinn, K.D. | | Deposit date: | 2018-10-01 | | Release date: | 2019-03-27 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Idea2Data: Toward a New Paradigm for Drug Discovery.
Acs Med.Chem.Lett., 10, 2019
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