4M4B
 
 | | Human Hemoglobin Nitroethane Modified | | Descriptor: | GLYCEROL, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Yi, J, Thomas, L.M, Richter-Addo, G.B. | | Deposit date: | 2013-08-06 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Degradation of human hemoglobin by organic C-nitroso compounds.
Chem.Commun.(Camb.), 49, 2013
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7DTB
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4M4J
 | | Radiation damage study of Cu T6-insulin - 0.30 MGy | | Descriptor: | COPPER (II) ION, Insulin | | Authors: | Frankaer, C.G, Harris, P, Stahl, K. | | Deposit date: | 2013-08-07 | | Release date: | 2014-01-15 | | Last modified: | 2018-03-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Towards accurate structural characterization of metal centres in protein crystals: the structures of Ni and Cu T6 bovine insulin derivatives.
Acta Crystallogr.,Sect.D, 70, 2014
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4MC2
 | | HIV protease in complex with SA525P | | Descriptor: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | | Authors: | Ganguly, A.K, Alluri, S.S, Wang, C, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | | Deposit date: | 2013-08-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
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7LJX
 | | Oxidized rat cytochrome c mutant (K53Q) | | Descriptor: | Cytochrome c, somatic, HEME C, ... | | Authors: | Huttemann, M, Edwards, B.F.P, Brunzelle, J.S, Vaishnav, A. | | Deposit date: | 2021-02-01 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Lysine 53 Acetylation of Cytochrome c in Prostate Cancer: Warburg Metabolism and Evasion of Apoptosis.
Cells, 10, 2021
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4MCM
 | | Human SOD1 C57S Mutant, As-isolated | | Descriptor: | SULFATE ION, Superoxide dismutase [Cu-Zn], ZINC ION | | Authors: | Sea, K, Sohn, S.H, Durazo, A, Sheng, Y, Shaw, B, Cao, X, Taylor, A.B, Whitson, L.J, Holloway, S.P, Hart, P.J, Cabelli, D.E, Gralla, E.B, Valentine, J.S. | | Deposit date: | 2013-08-21 | | Release date: | 2014-08-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Insights into the role of the unusual disulfide bond in copper-zinc superoxide dismutase.
J.Biol.Chem., 290, 2015
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7DGM
 | | The dimeric structure of K79H/G80A/H81A myoglobin | | Descriptor: | Myoglobin, OXYGEN ATOM, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Nagao, S, Idomoto, A, Shibata, N, Higuchi, Y, Hirota, S. | | Deposit date: | 2020-11-12 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Rational design of metal-binding sites in domain-swapped myoglobin dimers.
J.Inorg.Biochem., 217, 2021
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6F14
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2017-11-21 | | Release date: | 2018-12-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.867 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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7DGN
 | | The Co-bound dimeric structure of K79H/G80A/H81A myoglobin | | Descriptor: | COBALT (II) ION, Myoglobin, OXYGEN ATOM, ... | | Authors: | Nagao, S, Idomoto, A, Shibata, N, Higuchi, Y, Hirota, S. | | Deposit date: | 2020-11-12 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Rational design of metal-binding sites in domain-swapped myoglobin dimers.
J.Inorg.Biochem., 217, 2021
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7DGJ
 | | The dimeric structure of K78H/G80A/H82A myoglobin | | Descriptor: | Myoglobin, OXYGEN ATOM, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Nagao, S, Idomoto, A, Shibata, N, Higuchi, Y, Hirota, S. | | Deposit date: | 2020-11-12 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Rational design of metal-binding sites in domain-swapped myoglobin dimers.
J.Inorg.Biochem., 217, 2021
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7DGL
 | | The Ni-bound dimeric structure of K78H/G80A/H82A myoglobin | | Descriptor: | Myoglobin, NICKEL (II) ION, OXYGEN ATOM, ... | | Authors: | Nagao, S, Idomoto, A, Shibata, N, Higuchi, Y, Hirota, S. | | Deposit date: | 2020-11-12 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Rational design of metal-binding sites in domain-swapped myoglobin dimers.
J.Inorg.Biochem., 217, 2021
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6F18
 | | Structure of Mb NMH H64V, V68A mutant complex with EDA | | Descriptor: | ETHYL ACETATE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Tinzl, M, Hayashi, T, Mori, T, Hilvert, D. | | Deposit date: | 2017-11-21 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Capture and characterization of a reactive haem-carbenoid complex in an artificial metalloenzyme
Nat Catal, 1, 2018
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4MHE
 | | Crystal structure of CC-chemokine 18 | | Descriptor: | ACETATE ION, C-C motif chemokine 18 | | Authors: | Liang, W.G, Tang, W.-J. | | Deposit date: | 2013-08-29 | | Release date: | 2014-09-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures of human CCL18, CCL3, and CCL4 reveal molecular determinants for quaternary structures and sensitivity to insulin-degrading enzyme.
J.Mol.Biol., 427, 2015
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7D01
 | | Lysozyme structure SS2 from SS mode | | Descriptor: | Lysozyme C | | Authors: | Kang, H.S, Lee, S.J. | | Deposit date: | 2020-09-09 | | Release date: | 2021-03-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | High-brightness self-seeded X-ray free-electron laser covering the 3.5 keV to 14.6 keV range
Nat Photonics, 2021
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7D2X
 | | Crystal Structure of BACE1 in complex with N-{3-[(4R)-2-amino-4-(prop-1-yn-1-yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-17 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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6F1R
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4LOP
 | | Structural basis of autoactivation of p38 alpha induced by TAB1 (Tetragonal crystal form) | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, L(+)-TARTARIC ACID, ... | | Authors: | Chaikuad, A, DeNicola, G.F, Krojer, T, Allerston, C.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Marber, M.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-07-13 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.049 Å) | | Cite: | Mechanism and consequence of the autoactivation of p38 alpha mitogen-activated protein kinase promoted by TAB1.
Nat.Struct.Mol.Biol., 20, 2013
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6F1F
 | | The methylene thioacetal BPTI (Bovine Pancreatic Trypsin Inhibitor) mutant structure | | Descriptor: | GLYCEROL, Pancreatic trypsin inhibitor, SULFATE ION | | Authors: | Lansky, S, Mousa, R, Metanis, N, Shoham, G. | | Deposit date: | 2017-11-21 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.716 Å) | | Cite: | BPTI folding revisited: switching a disulfide into methylene thioacetal reveals a previously hidden path.
Chem Sci, 9, 2018
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6F4U
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7LYE
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6F1M
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6F5M
 | | Crystal structure of highly glycosylated human leukocyte elastase in complex with a thiazolidinedione inhibitor | | Descriptor: | 5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate, ACETATE ION, Neutrophil elastase, ... | | Authors: | Hochscherf, J, Pietsch, M, Tieu, W, Kuan, K, Hautmann, S, Abell, A, Guetschow, M, Niefind, K. | | Deposit date: | 2017-12-01 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of highly glycosylated human leukocyte elastase in complex with an S2' site binding inhibitor.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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7LZ4
 | | Crystal structure of A211D mutant of Protein Kinase A RIa subunit, a Carney Complex mutation | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, cAMP-dependent protein kinase type I-alpha regulatory subunit, N-terminally processed | | Authors: | Del Rio, J, Wu, J, Taylor, S.S. | | Deposit date: | 2021-03-08 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (4.155 Å) | | Cite: | Noncanonical protein kinase A activation by oligomerization of regulatory subunits as revealed by inherited Carney complex mutations.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6F85
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4LYN
 | | Crystal structure of cyclin-dependent kinase 2 (cdk2-wt) complex with (2s)-n-(5-(((5-tert-butyl-1,3-oxazol-2-yl)methyl)sulfanyl)-1,3-thiazol-2-yl)-2-phenylpropanamide | | Descriptor: | (2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide, Cyclin-dependent kinase 2 | | Authors: | Sack, J.S. | | Deposit date: | 2013-07-31 | | Release date: | 2013-10-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Aminothiazole Inhibitors of Cyclin-Dependent Kinase 2: Synthesis, X-Ray Crystallographic Analysis, and Biological Activities
J.Med.Chem., 45, 2002
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