4Q1C
 
 | | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 8 {2,2'-[{4-[(2R)-4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-2,3-dihydro-1,3-thiazol-2-yl]benzene-1,2-diyl}bis(oxy)]diethanol} | | Descriptor: | 2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol), Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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7JY1
 | | Structure of HbA with compound 19 | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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2J0I
 | | CRYSTAL STRUCTURE OF THE HUMAN P21-ACTIVATED KINASE 4 | | Descriptor: | 1,2-ETHANEDIOL, SERINE/THREONINE-PROTEIN KINASE PAK 4 | | Authors: | Debreczeni, J.E, Eswaran, J, Ugochukwu, E, Papagrigoriou, E, Turnbull, A, von Delft, F, Arrowsmith, C, Weigelt, J, Edwards, A, Sundstrom, M, Knapp, S. | | Deposit date: | 2006-08-03 | | Release date: | 2006-08-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of the Human P21-Activated Kinase 4
To be Published
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7DVQ
 | | Cryo-EM Structure of the Activated Human Minor Spliceosome (minor Bact Complex) | | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, 5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine, Armadillo repeat-containing protein 7, ... | | Authors: | Bai, R, Wan, R, Wang, L, Xu, K, Zhang, Q, Lei, J, Shi, Y. | | Deposit date: | 2021-01-14 | | Release date: | 2021-03-31 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (2.89 Å) | | Cite: | Structure of the activated human minor spliceosome.
Science, 371, 2021
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7ZDM
 | | Complex I from Ovis aries at pH5.5, Closed state | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | Authors: | Sazanov, L, Petrova, O. | | Deposit date: | 2022-03-29 | | Release date: | 2022-09-21 | | Last modified: | 2022-10-05 | | Method: | ELECTRON MICROSCOPY (3.44 Å) | | Cite: | A universal coupling mechanism of respiratory complex I.
Nature, 609, 2022
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3MOF
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1HXB
 | | HIV-1 proteinase complexed with RO 31-8959 | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, HIV-1 PROTEASE | | Authors: | Graves, B.J, Hatada, M.H, Crowther, R.L. | | Deposit date: | 1996-09-13 | | Release date: | 1997-03-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel binding mode of highly potent HIV-proteinase inhibitors incorporating the (R)-hydroxyethylamine isostere.
J.Med.Chem., 34, 1991
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7ZEB
 | | Complex I from Ovis aries at pH9, Closed state | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Sazanov, L, Petrova, O. | | Deposit date: | 2022-03-30 | | Release date: | 2022-09-21 | | Last modified: | 2022-10-05 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | A universal coupling mechanism of respiratory complex I.
Nature, 609, 2022
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2XWY
 | | Structure of MK-3281, a Potent Non-Nucleoside Finger-Loop Inhibitor, in complex with the Hepatitis C Virus NS5B Polymerase | | Descriptor: | (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid, MANGANESE (II) ION, RNA-DIRECTED RNA POLYMERASE | | Authors: | Di Marco, S, Baiocco, P. | | Deposit date: | 2010-11-06 | | Release date: | 2010-12-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Discovery of (7R)-14-Cyclohexyl-7-{[2-(Dimethylamino)Ethyl] (Methyl)Amino}-7,8-Dihydro-6H-Indolo[1,2-E][1,5] Benzoxazocine -11-Carboxylic Acid (Mk-3281), a Potent and Orally Bioavailable Finger-Loop Inhibitor of the Hepatitis C Virus Ns5B Polymerase
J.Med.Chem., 54, 2011
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3EO2
 | | Crystal structure of the RhoGEF domain of human neuroepithelial cell-transforming gene 1 protein | | Descriptor: | Neuroepithelial cell-transforming gene 1 protein, UNKNOWN ATOM OR ION | | Authors: | Nedyalkova, L, Tong, Y, Tempel, W, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-09-26 | | Release date: | 2008-10-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of the RhoGEF domain of human neuroepithelial cell-transforming gene 1 protein
To be Published
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1HY0
 | | CRYSTAL STRUCTURE OF WILD TYPE DUCK DELTA 1 CRYSTALLIN (EYE LENS PROTEIN) | | Descriptor: | DELTA CRYSTALLIN I, SULFATE ION | | Authors: | Sampaleanu, L.M, Vallee, F, Slingsby, C, Howell, P.L. | | Deposit date: | 2001-01-17 | | Release date: | 2001-04-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural studies of duck delta 1 and delta 2 crystallin suggest conformational changes occur during catalysis.
Biochemistry, 40, 2001
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2AL5
 | | Crystal structure of the GluR2 ligand binding core (S1S2J) in complex with fluoro-willardiine and aniracetam | | Descriptor: | 1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE, 2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID, Glutamate receptor 2 | | Authors: | Jin, R, Clark, S, Weeks, A.M, Dudman, J.T, Gouaux, E, Partin, K.M. | | Deposit date: | 2005-08-04 | | Release date: | 2005-10-25 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Mechanism of positive allosteric modulators acting on AMPA receptors.
J.Neurosci., 25, 2005
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1PO7
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7ZDP
 | | Complex I from Ovis aries at pH9, Open state | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ADENOSINE MONOPHOSPHATE, Acyl carrier protein, ... | | Authors: | Sazanov, L, Petrova, O. | | Deposit date: | 2022-03-29 | | Release date: | 2022-09-21 | | Last modified: | 2022-10-05 | | Method: | ELECTRON MICROSCOPY (3.88 Å) | | Cite: | A universal coupling mechanism of respiratory complex I.
Nature, 609, 2022
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3AZX
 | | Crystal structure of the laminarinase catalytic domain from Thermotoga maritima MSB8 | | Descriptor: | CALCIUM ION, Laminarinase | | Authors: | Jeng, W.Y, Wang, N.C, Wang, A.H.J. | | Deposit date: | 2011-06-03 | | Release date: | 2011-11-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of the laminarinase catalytic domain from Thermotoga maritima MSB8 in complex with inhibitors: essential residues for beta-1,3 and beta-1,4 glucan selection.
J.Biol.Chem., 286, 2011
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7ZDJ
 | | Complex I from Ovis aries at pH5.5, Open state | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Acyl carrier protein, Complex I subunit B13, ... | | Authors: | Petrova, O, Sazanov, L. | | Deposit date: | 2022-03-29 | | Release date: | 2022-09-21 | | Last modified: | 2022-10-05 | | Method: | ELECTRON MICROSCOPY (3.25 Å) | | Cite: | A universal coupling mechanism of respiratory complex I.
Nature, 609, 2022
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3X0Y
 | | Crystal structure of FMN-bound DszC from Rhodococcus erythropolis D-1 | | Descriptor: | DszC, FLAVIN MONONUCLEOTIDE | | Authors: | Guan, L.J, Lee, W.C, Wang, S.P, Ohtsuka, J, Tanokura, M. | | Deposit date: | 2014-10-23 | | Release date: | 2015-02-25 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of apo-DszC and FMN-bound DszC from Rhodococcus erythropolis D-1.
Febs J., 282, 2015
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6UTK
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7ZDH
 | | Complex I from Ovis aries at pH7.4, Closed state | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | Authors: | Sazanov, L, Petrova, O. | | Deposit date: | 2022-03-29 | | Release date: | 2022-09-21 | | Last modified: | 2022-10-05 | | Method: | ELECTRON MICROSCOPY (3.46 Å) | | Cite: | A universal coupling mechanism of respiratory complex I.
Nature, 609, 2022
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7K47
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4QBJ
 | | Crystal structure of N-myristoyl transferase from Aspergillus fumigatus complexed with a synthetic inhibitor | | Descriptor: | 3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine, Glycylpeptide N-tetradecanoyltransferase, S-(2-OXO)PENTADECYLCOA, ... | | Authors: | Suzuki, M, Shimada, T. | | Deposit date: | 2014-05-08 | | Release date: | 2015-04-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of N-myristoyltransferase from Aspergillus fumigatus
Acta Crystallogr.,Sect.D, 71, 2015
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3S77
 | | The origin of the hydrophobic effect in the molecular recognition of arylsulfonamides by carbonic anhydrase | | Descriptor: | 1,3-thiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Snyder, P.W, Heroux, A, Whitesides, G.W. | | Deposit date: | 2011-05-26 | | Release date: | 2011-10-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase.
Proc.Natl.Acad.Sci.USA, 108, 2011
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2AU1
 | | Crystal Structure of group A Streptococcus MAC-1 orthorhombic form | | Descriptor: | BETA-MERCAPTOETHANOL, IgG-degrading protease | | Authors: | Agniswamy, J, Nagiec, M.J, Liu, M, Schuck, P, Musser, J.M, Sun, P.D. | | Deposit date: | 2005-08-26 | | Release date: | 2006-02-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of group a streptococcus mac-1: insight into dimer-mediated specificity for recognition of human IgG.
Structure, 14, 2006
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3FFP
 | | X ray structure of the complex between carbonic anhydrase II and LC inhibitors | | Descriptor: | 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide, BENZOIC ACID, Carbonic anhydrase 2, ... | | Authors: | Temperini, C, Crocetti, L, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2008-12-04 | | Release date: | 2009-08-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | A thiabendazole sulfonamide shows potent inhibitory activity against mammalian and nematode alpha-carbonic anhydrases
Bioorg.Med.Chem.Lett., 19, 2009
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2X6E
 | | Aurora-A bound to an inhibitor | | Descriptor: | 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Kosmopoulou, M, Bayliss, R. | | Deposit date: | 2010-02-17 | | Release date: | 2010-07-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
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