6UNE
 
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-10-11 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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3DE2
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3DE0
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3DEO
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3DFL
 | | Crystal structure of human Prostasin complexed to 4-guanidinobenzoic acid | | Descriptor: | 4-carbamimidamidobenzoic acid, Prostasin | | Authors: | Su, H.P, Rickert, K.W, Darke, P.L, Munshi, S.K. | | Deposit date: | 2008-06-12 | | Release date: | 2008-10-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of human prostasin, a target for the regulation of hypertension.
J.Biol.Chem., 283, 2008
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6H0U
 | | Glycogen synthase kinase-3 beta (GSK3) complex with a covalent [1,2,4]triazolo[1,5-a][1,3,5]triazine inhibitor | | Descriptor: | (2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Marcovich, I, Demitri, N, De Zorzi, R, Storici, P. | | Deposit date: | 2018-07-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A Triazolotriazine-Based Dual GSK-3 beta /CK-1 delta Ligand as a Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition.
Chemmedchem, 14, 2019
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6U30
 | | The crystal structure of 4-pyridin-3-ylbenzoate-bound CYP199A4 | | Descriptor: | 4-(pyridin-3-yl)benzoic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | | Deposit date: | 2019-08-21 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.655 Å) | | Cite: | Biophysical Techniques for Distinguishing Ligand Binding Modes in Cytochrome P450 Monooxygenases.
Biochemistry, 59, 2020
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3DJO
 | | Bovine Seminal Ribonuclease uridine 2' phosphate complex | | Descriptor: | ACETATE ION, PHOSPHORIC ACID MONO-[2-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-4-HYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER, Seminal ribonuclease | | Authors: | Dossi, K, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G. | | Deposit date: | 2008-06-24 | | Release date: | 2009-06-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Mapping the ribonucleolytic active site of bovine seminal ribonuclease. The binding of pyrimidinyl phosphonucleotide inhibitors
Eur.J.Med.Chem., 44, 2009
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5DN3
 | | Aurora A in complex with ATP and AA35. | | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G, Huggins, D, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A. | | Deposit date: | 2015-09-09 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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3D83
 | | Crystal structure of P38 kinase in complex with a biphenyl amide inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 14, N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3-yl}-2-morpholin-4-ylpyridine-4-carboxamide | | Authors: | Somers, D.O. | | Deposit date: | 2008-05-22 | | Release date: | 2008-07-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Biphenyl amide p38 kinase inhibitors 4: DFG-in and DFG-out binding modes.
Bioorg.Med.Chem.Lett., 18, 2008
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6H17
 | | Myxococcus xanthus MglA bound to GTPgammaS | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, MAGNESIUM ION, Mutual gliding-motility protein MglA, ... | | Authors: | Galicia, C, Cherfils, J. | | Deposit date: | 2018-07-11 | | Release date: | 2019-11-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.275 Å) | | Cite: | MglA functions as a three-state GTPase to control movement reversals of Myxococcus xanthus.
Nat Commun, 10, 2019
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3D8X
 | | Crystal Structure of Saccharomyces cerevisiae NDPPH Dependent Thioredoxin Reductase 1 | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Thioredoxin reductase 1 | | Authors: | Zhang, Z.Y, Bao, R, Yu, J, Chen, Y.X, Zhou, C.-Z. | | Deposit date: | 2008-05-26 | | Release date: | 2008-12-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of Saccharomyces cerevisiae cytoplasmic thioredoxin reductase Trr1 reveals the structural basis for species-specific recognition of thioredoxin
Biochim.Biophys.Acta, 1794, 2009
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6H1L
 | | Structure of the BM3 heme domain in complex with tioconazole | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, Bifunctional cytochrome P450/NADPH--P450 reductase, ... | | Authors: | Jeffreys, L.N, Munro, A.W.M, Leys, D. | | Deposit date: | 2018-07-12 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.968 Å) | | Cite: | Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Sci Rep, 9, 2019
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5DPZ
 | | Endothiapepsin in complex with fragment 31 | | Descriptor: | 2-methylaniline, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | | Deposit date: | 2015-09-14 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.328 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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5DR2
 | | Aurora A Kinase in Complex with AA30 and ATP in Space Group P6122 | | Descriptor: | 2-(3-bromophenyl)quinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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5DR7
 | | Endothiapepsin in complex with fragment 311 | | Descriptor: | (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ACETATE ION, Endothiapepsin, ... | | Authors: | Heine, A, Schiebel, J, Klebe, G. | | Deposit date: | 2015-09-15 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.234 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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3D9V
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5DKM
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3D95
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6UDL
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3DAE
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6GVK
 | | Second pair of Fibronectin type III domains of integrin beta4 (T1663R mutant) bound to the bullous pemphigoid antigen BP230 (BPAG1e) | | Descriptor: | Dystonin, GLYCEROL, Integrin beta-4 | | Authors: | Manso, J.A, Gomez-Hernandez, M, Alonso-Garcia, N, de Pereda, J.M. | | Deposit date: | 2018-06-21 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Integrin alpha 6 beta 4 Recognition of a Linear Motif of Bullous Pemphigoid Antigen BP230 Controls Its Recruitment to Hemidesmosomes.
Structure, 27, 2019
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8AEI
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3DBC
 | | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 257 | | Descriptor: | 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide, Polo-like kinase 1 | | Authors: | Elling, R.A, Zhu, J, Barr, K.J, Romanowski, M.J. | | Deposit date: | 2008-05-31 | | Release date: | 2008-10-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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6H6C
 | | Carbomonoxy murine neuroglobin F106A mutant | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, CARBON MONOXIDE, GLYCEROL, ... | | Authors: | Exertier, C, Vallone, B, Savino, C, Freda, I, Montemiglio, L.C, Cerutti, G, Scaglione, A, Parisi, G. | | Deposit date: | 2018-07-27 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Proximal and distal control for ligand binding in neuroglobin: role of the CD loop and evidence for His64 gating.
Sci Rep, 9, 2019
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