1E6D
 
 | | PHOTOSYNTHETIC REACTION CENTER MUTANT WITH TRP M115 REPLACED WITH PHE (CHAIN M, WM115F) PHE M197 REPLACED WITH ARG (CHAIN M, FM197R) | | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, FE (III) ION, ... | | Authors: | Ridge, J.P, Fyfe, P.K, McAuley, K.E, Van Brederode, M.E, Robert, B, Van Grondelle, R, Isaacs, N.W, Cogdell, R.J, Jones, M.R. | | Deposit date: | 2000-08-11 | | Release date: | 2000-10-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | An Examination of How Structural Changes Can Affect the Rate of Electron Transfer in a Mutated Bacterial Photoreaction Centre
Biochem.J., 351, 2000
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6GXT
 | | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography: FAcD2052MS after reaction initiation | | Descriptor: | Fluoroacetate dehalogenase, fluoroacetic acid | | Authors: | Schulz, E.C, Mehrabi, P, Mueller-Werkmeister, H, Tellkamp, F, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E.F, Miller, R.J.D. | | Deposit date: | 2018-06-27 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Nat. Methods, 15, 2018
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4ISG
 | | Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide | | Descriptor: | (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | | Authors: | Hosfield, D, Skene, R.J. | | Deposit date: | 2013-01-16 | | Release date: | 2013-03-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.645 Å) | | Cite: | Design, synthesis and SAR of novel glucokinase activators.
Bioorg.Med.Chem.Lett., 23, 2013
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6GVD
 | | Alpha-galactosidase from Thermotoga maritima in complex with cyclohexene-based carbasugar mimic of galactose | | Descriptor: | (1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol, Alpha-galactosidase, MAGNESIUM ION, ... | | Authors: | Gloster, T.M, Pengelly, R.J. | | Deposit date: | 2018-06-20 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level.
Nat Commun, 9, 2018
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6GXD
 | | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography: FAcD752MS after reaction initiation | | Descriptor: | CHLORIDE ION, fluoroacetate dehalogenase, fluoroacetic acid | | Authors: | Schulz, E.C, Mehrabi, P, Mueller-Werkmeister, H, Tellkamp, F, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E.F, Miller, R.J.D. | | Deposit date: | 2018-06-27 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Nat. Methods, 15, 2018
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6GXH
 | | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography: FAcD 0MS after reaction initiation | | Descriptor: | Fluoroacetate dehalogenase | | Authors: | Schulz, E.C, Mehrabi, P, Mueller-Werkmeister, H, Tellkamp, F, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E.F, Miller, R.J.D. | | Deposit date: | 2018-06-27 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Nat. Methods, 15, 2018
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6GXL
 | | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography: RADDAM2 | | Descriptor: | Fluoroacetate dehalogenase | | Authors: | Schulz, E.C, Mehrabi, P, Mueller-Werkmeister, H, Tellkamp, F, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E.F, Miller, R.J.D. | | Deposit date: | 2018-06-27 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Nat. Methods, 15, 2018
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4J52
 | | Crystal structure of PLK1 in complex with a pyrimidodiazepinone inhibitor | | Descriptor: | 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | | Authors: | Hosfield, D.J, Skene, R.J. | | Deposit date: | 2013-02-07 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Bioorg.Med.Chem.Lett., 23, 2013
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4ISF
 | | Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide | | Descriptor: | (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | | Authors: | Hosfield, D, Skene, R.J. | | Deposit date: | 2013-01-16 | | Release date: | 2013-03-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Design, synthesis and SAR of novel glucokinase activators.
Bioorg.Med.Chem.Lett., 23, 2013
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4J53
 | | Crystal structure of PLK1 in complex with TAK-960 | | Descriptor: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | | Authors: | Hosfield, D.J, Skene, R.J. | | Deposit date: | 2013-02-07 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Bioorg.Med.Chem.Lett., 23, 2013
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1EWM
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1EWO
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6B31
 | | Structure of RORgt in complex with a novel inverse agonist 2 | | Descriptor: | (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide, Nuclear receptor ROR-gamma | | Authors: | Skene, R.J, Hoffman, I. | | Deposit date: | 2017-09-20 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Identification of novel quinazolinedione derivatives as ROR gamma t inverse agonist.
Bioorg. Med. Chem., 26, 2018
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1DVF
 | | IDIOTOPIC ANTIBODY D1.3 FV FRAGMENT-ANTIIDIOTOPIC ANTIBODY E5.2 FV FRAGMENT COMPLEX | | Descriptor: | FV D1.3, FV E5.2, ZINC ION | | Authors: | Braden, B.C, Fields, B.A, Ysern, X, Dall'Acqua, W, Goldbaum, F.A, Poljak, R.J, Mariuzza, R.A. | | Deposit date: | 1996-04-13 | | Release date: | 1996-08-17 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of an Fv-Fv idiotope-anti-idiotope complex at 1.9 A resolution.
J.Mol.Biol., 264, 1996
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6B33
 | | Structure of RORgt in complex with a novel inverse agonist 3 | | Descriptor: | (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide, Nuclear receptor ROR-gamma | | Authors: | Skene, R.J, Hoffman, I, Snell, G. | | Deposit date: | 2017-09-20 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Design and Synthesis of Conformationally Constrained ROR gamma t Inverse Agonists.
Chemmedchem, 2019
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1BCP
 | | BINARY COMPLEX OF PERTUSSIS TOXIN AND ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, PERTUSSIS TOXIN | | Authors: | Hazes, B, Read, R.J. | | Deposit date: | 1995-11-21 | | Release date: | 1997-06-05 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of the pertussis toxin-ATP complex: a molecular sensor.
J.Mol.Biol., 258, 1996
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6BR3
 | | Structure of RORgt in complex with a novel inverse agonist TAK-828. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma, {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid | | Authors: | Skene, R.J, Hoffman, I. | | Deposit date: | 2017-11-29 | | Release date: | 2018-03-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
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1FC3
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1JR5
 | | Solution Structure of the Anti-Sigma Factor AsiA Homodimer | | Descriptor: | 10 KDA Anti-Sigma Factor | | Authors: | Urbauer, J.L, Simeonov, M.F, Bieber Urbauer, R.J, Adelman, K, Gilmore, J.M, Brody, E.N. | | Deposit date: | 2001-08-10 | | Release date: | 2002-02-20 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure and stability of the anti-sigma factor AsiA: implications for novel functions.
Proc.Natl.Acad.Sci.USA, 99, 2002
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1A74
 | | I-PPOL HOMING ENDONUCLEASE/DNA COMPLEX | | Descriptor: | DNA (5'-D(*TP*TP*GP*AP*CP*TP*CP*TP*CP*TP*TP*AP*AP*GP*AP*GP*A P*GP*TP*CP*A)-3'), INTRON-ENCODED ENDONUCLEASE I-PPOI, ZINC ION | | Authors: | Jurica, B.L, Flick, K.E, Monnat Junior, R.J, Stoddard, M.S. | | Deposit date: | 1998-03-19 | | Release date: | 1998-06-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | DNA binding and cleavage by the nuclear intron-encoded homing endonuclease I-PpoI.
Nature, 394, 1998
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1A73
 | | INTRON-ENCODED ENDONUCLEASE I-PPOI COMPLEXED WITH DNA | | Descriptor: | DNA (5'-D(*TP*TP*GP*AP*CP*TP*CP*TP*CP*TP*TP*AP*A)-3'), DNA (5'-D(P*GP*AP*GP*AP*GP*TP*CP*A)-3'), INTRON 3 (I-PPO) ENCODED ENDONUCLEASE, ... | | Authors: | Flick, K.E, Monnat Junior, R.J, Stoddard, B.L. | | Deposit date: | 1998-03-19 | | Release date: | 1998-10-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | DNA binding and cleavage by the nuclear intron-encoded homing endonuclease I-PpoI.
Nature, 394, 1998
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1KIP
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1FAI
 | | THREE-DIMENSIONAL STRUCTURE OF TWO CRYSTAL FORMS OF FAB R19.9, FROM A MONOCLONAL ANTI-ARSONATE ANTIBODY | | Descriptor: | IGG2B-KAPPA R19.9 FAB (HEAVY CHAIN), IGG2B-KAPPA R19.9 FAB (LIGHT CHAIN) | | Authors: | Lascombe, M.B, Alzari, P.M, Poljak, R.J, Nisonoff, A. | | Deposit date: | 1992-05-27 | | Release date: | 1992-10-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Three-dimensional structure of two crystal forms of FabR19.9 from a monoclonal anti-arsonate antibody.
Proc.Natl.Acad.Sci.USA, 89, 1992
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1KIQ
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1KIR
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