5M5I
 
 | | Pseudo-atomic model of microtubule-bound S.pombe kinesin-5 motor domain in the AMPPNP state (based on cryo-electron microscopy experiment): the N-terminus conformation allows formation of a cover neck bundle. | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein cut7, ... | | Authors: | Goulet, A, Moores, C.A, Cross, R.A. | | Deposit date: | 2016-10-21 | | Release date: | 2016-11-30 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (9.3 Å) | | Cite: | Schizosaccharomyces pombe kinesin-5 switches direction using a steric blocking mechanism.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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5M5M
 | | Pseudo-atomic model of microtubule-bound S.pombe kinesin-5 motor domain in the AMPPNP state (based on cryo-electron microscopy experiment): the N-terminus adopts multiple conformations. | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein cut7, ... | | Authors: | Goulet, A, Moores, C.A, Cross, R.A. | | Deposit date: | 2016-10-21 | | Release date: | 2016-11-30 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (9.3 Å) | | Cite: | Schizosaccharomyces pombe kinesin-5 switches direction using a steric blocking mechanism.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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3MWI
 | | The complex crystal Structure of Urokianse and 5-nitro-1H-indole-2-amidine | | Descriptor: | 5-nitro-1H-indole-2-carboximidamide, SULFATE ION, Urokinase-type plasminogen activator | | Authors: | Jiang, L.G, Yu, H.Y, Yuan, C, Huang, Z.X, Huang, M.D. | | Deposit date: | 2010-05-06 | | Release date: | 2011-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | The complex crystal Structure of Urokianse and 5-nitro-1H-indole-2-amidine
To be Published
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3HY4
 | | Structure of human MTHFS with N5-iminium phosphate | | Descriptor: | 5-formyltetrahydrofolate cyclo-ligase, MAGNESIUM ION, N-({trans-4-[({(2R,4R,4aS,6S,8aS)-2-amino-4-hydroxy-5-[(phosphonooxy)methyl]decahydropteridin-6-yl}methyl)amino]cyclohexyl}carbonyl)-L-glutamic acid, ... | | Authors: | Wu, D, Li, Y, Song, G, Cheng, C, Shaw, N, Liu, Z.-J. | | Deposit date: | 2009-06-22 | | Release date: | 2009-07-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.795 Å) | | Cite: | Structural basis for the inhibition of human 5,10-methenyltetrahydrofolate synthetase by N10-substituted folate analogues
Cancer Res., 69, 2009
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7SQ9
 | | Cryo-EM structure of mouse temsirolimus/PI(3,5)P2-bound TRPML1 channel at 2.11 Angstrom resolution | | Descriptor: | (1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate, (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gan, N, Han, Y, Jiang, Y. | | Deposit date: | 2021-11-04 | | Release date: | 2022-02-02 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.11 Å) | | Cite: | Structural mechanism of allosteric activation of TRPML1 by PI(3,5)P 2 and rapamycin.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5FHN
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3HMI
 | | The crystal structure of human ABL2 in complex with 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE | | Descriptor: | 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE, Tyrosine-protein kinase ABL2 | | Authors: | Ugochukwu, E, Salah, E, Barr, A, Mahajan, P, Shrestha, B, Savitsky, P, Chaikuad, A, Allerston, C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-05-29 | | Release date: | 2009-07-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The crystal structure of human ABL2 in complex with 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
To be Published
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1AWH
 | | NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT | | Descriptor: | 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HYDROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID, ALPHA THROMBIN | | Authors: | Jhoti, H, Cleasby, A, Wonacott, A. | | Deposit date: | 1997-10-02 | | Release date: | 1998-10-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Novel natural product 5,5-trans-lactone inhibitors of human alpha-thrombin: mechanism of action and structural studies.
Biochemistry, 37, 1998
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5CF5
 | | CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE | | Descriptor: | N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2 | | Authors: | Sack, J.S. | | Deposit date: | 2015-07-08 | | Release date: | 2015-08-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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3L1S
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8UJY
 | | Crystal structure of human WD repeat-containing protein 5 in complex with 4-(3,5-dimethoxybenzyl)-9-(4-fluoro-2-methylphenyl)-7-((2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one (compound 8) | | Descriptor: | (9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one, WD repeat-containing protein 5 | | Authors: | Zhao, B, Amporndanai, K, Fesik, S.W. | | Deposit date: | 2023-10-11 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structure-Based Discovery of Potent, Orally Bioavailable Benzoxazepinone-Based WD Repeat Domain 5 Inhibitors.
J.Med.Chem., 66, 2023
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6WBR
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6DSR
 | | Re-refinement of P. falciparum orotidine 5'-monophosphate decarboxylase | | Descriptor: | Orotidine 5'-monophosphate decarboxylase, URIDINE-5'-MONOPHOSPHATE | | Authors: | Brandt, G.S, Novak, W.R.P. | | Deposit date: | 2018-06-14 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.597 Å) | | Cite: | Re-refinement of Plasmodium falciparum orotidine 5'-monophosphate decarboxylase provides a clearer picture of an important malarial drug target.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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5MLJ
 | | Bromodomain of Human GCN5 with 4-bromo-2-methyl-5-(((3R,5R)-1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one | | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one, Histone acetyltransferase KAT2A | | Authors: | Chung, C.-W. | | Deposit date: | 2016-12-06 | | Release date: | 2017-12-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
J. Med. Chem., 60, 2017
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3N4C
 | | 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors | | Descriptor: | (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine, Cathepsin S, DIMETHYL SULFOXIDE, ... | | Authors: | Fradera, X, Uitdehaag, J.C.M, van Zeeland, M. | | Deposit date: | 2010-05-21 | | Release date: | 2011-04-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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1X8R
 | | EPSPS liganded with the (S)-phosphonate analog of the tetrahedral reaction intermediate | | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID | | Authors: | Priestman, M.A, Healy, M.L, Becker, A, Alberg, D.G, Bartlett, P.A, Schonbrunn, E. | | Deposit date: | 2004-08-18 | | Release date: | 2005-04-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Interaction of phosphonate analogues of the tetrahedral reaction intermediate with 5-enolpyruvylshikimate-3-phosphate synthase in atomic detail.
Biochemistry, 44, 2005
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1C50
 | | IDENTIFICATION AND STRUCTURAL CHARACTERIZATION OF A NOVEL ALLOSTERIC BINDING SITE OF GLYCOGEN PHOSPHORYLASE B | | Descriptor: | 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL)-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE, PROTEIN (GLYCOGEN PHOSPHORYLASE), PYRIDOXAL-5'-PHOSPHATE | | Authors: | Oikonomakos, N.G, Skamnaki, V.T, Tsitsanou, K.E, Gavalas, N.G, Johnson, L.N. | | Deposit date: | 1999-12-15 | | Release date: | 1999-12-23 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A new allosteric site in glycogen phosphorylase b as a target for drug interactions.
Structure Fold.Des., 8, 2000
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4MIA
 | | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with RG7109 (N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide) | | Descriptor: | N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide, RNA-directed RNA polymerase, ZINC ION | | Authors: | Harris, S.F, Villasenor, A.G. | | Deposit date: | 2013-08-30 | | Release date: | 2014-05-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
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2PQC
 | | CP4 EPSPS liganded with (R)-phosphonate tetrahedral reaction intermediate analog | | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID | | Authors: | Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E. | | Deposit date: | 2007-05-01 | | Release date: | 2008-03-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues.
Biochemistry, 46, 2007
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3HOK
 | | X-ray Crystal Structure of Human Heme Oxygenase-1 with (2R, 4S)-2-[2-(4-Chlorophenyl)ethyl]-2-[(1H-imidazol-1-yl)methyl]-4[((5-trifluoromethylpyridin-2-yl)thio)methyl]-1,3-dioxolane: A Novel, Inducible Binding Mode | | Descriptor: | 2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine, Heme oxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Rahman, M.N, Jia, Z. | | Deposit date: | 2009-06-02 | | Release date: | 2009-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | X-ray crystal structure of human heme oxygenase-1 with (2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-[(1H-imidazol-1-yl)methyl]-4[((5-trifluoromethylpyridin-2-yl)thio)methyl]-1,3-dioxolane: a novel, inducible binding mode.
J.Med.Chem., 52, 2009
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2PQB
 | | CP4 EPSPS liganded with (R)-difluoromethyl tetrahedral intermediate analog | | Descriptor: | (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-phosphoshikimate 1-carboxyvinyltransferase | | Authors: | Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E. | | Deposit date: | 2007-05-01 | | Release date: | 2008-03-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues.
Biochemistry, 46, 2007
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3HY6
 | | Structure of human MTHFS with ADP | | Descriptor: | 5-formyltetrahydrofolate cyclo-ligase, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Wu, D, Li, Y, Song, G, Cheng, C, Shaw, N, Liu, Z.-J. | | Deposit date: | 2009-06-22 | | Release date: | 2009-07-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for the inhibition of human 5,10-methenyltetrahydrofolate synthetase by N10-substituted folate analogues
Cancer Res., 69, 2009
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5HF0
 | | Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH, cyclic alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106) | | Descriptor: | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, GLYCEROL, ... | | Authors: | Anderson, A.C, Reeve, S.M. | | Deposit date: | 2016-01-06 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.245 Å) | | Cite: | Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3S)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1106)
To Be Published
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6DSS
 | | Re-refinement of P. falciparum orotidine 5'-monophosphate decarboxylase | | Descriptor: | Orotidine 5'-monophosphate decarboxylase, URIDINE-5'-MONOPHOSPHATE | | Authors: | Brandt, G.S, Novak, W.R.P. | | Deposit date: | 2018-06-14 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.599 Å) | | Cite: | Re-refinement of Plasmodium falciparum orotidine 5'-monophosphate decarboxylase provides a clearer picture of an important malarial drug target.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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3IO7
 | | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 | | Descriptor: | (3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide, Tyrosine-protein kinase JAK2 | | Authors: | Zuccola, H.J, Ledeboer, M.W, Pierce, A.C. | | Deposit date: | 2009-08-13 | | Release date: | 2009-11-10 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2.
Bioorg.Med.Chem.Lett., 19, 2009
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