6TA4
 
 | | Human kinesin-5 motor domain in the AMPPNP state bound to microtubules | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein KIF11, MAGNESIUM ION, ... | | Authors: | Pena, A.P, Sweeney, A, Cook, A.D, Moores, C.A, Topf, M. | | Deposit date: | 2019-10-29 | | Release date: | 2020-03-04 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (6.1 Å) | | Cite: | Structure of Microtubule-Trapped Human Kinesin-5 and Its Mechanism of Inhibition Revealed Using Cryoelectron Microscopy.
Structure, 28, 2020
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1U1G
 | | Structure of E. coli uridine phosphorylase complexed to 5-(m-(benzyloxy)benzyl)barbituric acid (BBBA) | | Descriptor: | 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE, POTASSIUM ION, Uridine phosphorylase | | Authors: | Bu, W, Settembre, E.C, Ealick, S.E. | | Deposit date: | 2004-07-15 | | Release date: | 2005-07-05 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis for inhibition of Escherichia coli uridine phosphorylase by 5-substituted acyclouridines.
Acta Crystallogr.,Sect.D, 61, 2005
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1U1D
 | | Structure of e. coli uridine phosphorylase complexed to 5-(phenylthio)acyclouridine (ptau) | | Descriptor: | 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Bu, W, Settembre, E.C, Ealick, S.E. | | Deposit date: | 2004-07-15 | | Release date: | 2005-07-05 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Structural basis for inhibition of Escherichia coli uridine phosphorylase by 5-substituted acyclouridines.
Acta Crystallogr.,Sect.D, 61, 2005
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1UDT
 | | Crystal structure of Human Phosphodiesterase 5 complexed with Sildenafil(Viagra) | | Descriptor: | 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, MAGNESIUM ION, ZINC ION, ... | | Authors: | Sung, B.-J, Lee, J.I, Heo, Y.-S, Kim, J.H, Moon, J, Yoon, J.M, Hyun, Y.-L, Kim, E, Eum, S.J, Lee, T.G, Cho, J.M, Park, S.-Y, Lee, J.-O, Jeon, Y.H, Hwang, K.Y, Ro, S. | | Deposit date: | 2003-05-06 | | Release date: | 2004-05-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of the catalytic domain of human phosphodiesterase 5 with bound drug molecules
Nature, 425, 2003
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1U1E
 | | Structure of e. coli uridine phosphorylase complexed to 5(phenylseleno)acyclouridine (PSAU) | | Descriptor: | 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)PYRIMIDINE-2,4(1H,3H)-DIONE, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Bu, W, Settembre, E.C, Ealick, S.E. | | Deposit date: | 2004-07-15 | | Release date: | 2005-07-05 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Structural basis for inhibition of Escherichia coli uridine phosphorylase by 5-substituted acyclouridines.
Acta Crystallogr.,Sect.D, 61, 2005
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1U1C
 | | Structure of E. coli uridine phosphorylase complexed to 5-benzylacyclouridine (BAU) | | Descriptor: | 1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3H)-DIONE, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Bu, W, Settembre, E.C, Ealick, S.E. | | Deposit date: | 2004-07-15 | | Release date: | 2005-07-05 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for inhibition of Escherichia coli uridine phosphorylase by 5-substituted acyclouridines.
Acta Crystallogr.,Sect.D, 61, 2005
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8A4D
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6YMH
 | | X-ray structure of the K72I, Y129F, R133L, H199A quadruple mutant of PNP-oxidase from E. coli in complex with PLP | | Descriptor: | FLAVIN MONONUCLEOTIDE, PYRIDOXAL-5'-PHOSPHATE, Pyridoxine/pyridoxamine 5'-phosphate oxidase, ... | | Authors: | Battista, T, Sularea, M, Barile, A, Fiorillo, A, Tramonti, A, Ilari, A. | | Deposit date: | 2020-04-08 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.417 Å) | | Cite: | Identification and characterization of the pyridoxal 5'-phosphate allosteric site in Escherichia coli pyridoxine 5'-phosphate oxidase.
J.Biol.Chem., 296, 2021
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6LVL
 | | Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative | | Descriptor: | Fibroblast growth factor receptor 2, N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide, SULFATE ION | | Authors: | Echizen, Y, Tateishi, Y, Amano, Y. | | Deposit date: | 2020-02-04 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2.
Bioorg.Med.Chem., 28, 2020
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2V7X
 | | X-RAY CRYSTAL STRUCTURE OF 5'-FLUORODEOXYADENOSINE SYNTHASE S158A mutant FROM STREPTOMYCES CATTLEYA COMPLEXED WITH the PRODUCTS, FDA and Met | | Descriptor: | 5'-FLUORO-5'-DEOXYADENOSINE, 5'-FLUORO-5'-DEOXYADENOSINE SYNTHASE, METHIONINE | | Authors: | Robinson, D.A, Zhu, X, O'Hagan, D, Naismith, J.H. | | Deposit date: | 2007-08-02 | | Release date: | 2008-08-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Mechanism of enzymatic fluorination in Streptomyces cattleya.
J. Am. Chem. Soc., 129, 2007
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8A45
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2V7W
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2V7V
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6M9L
 | | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping - compound 10 | | Descriptor: | 3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, Mitogen-activated protein kinase 14 | | Authors: | Lane, W, Okada, K. | | Deposit date: | 2018-08-23 | | Release date: | 2019-04-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1.
Chemmedchem, 14, 2019
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6EQS
 | | Human Sirt5 in complex with stalled peptidylimidate intermediate of inhibitory compound 29 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-BUTANEDIOL, 3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{N}-[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbonimidoyl]amino]propanoic acid, ... | | Authors: | Pannek, M, Steegborn, C. | | Deposit date: | 2017-10-15 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Mechanism-Based Inhibitors of the Human Sirtuin 5 Deacylase: Structure-Activity Relationship, Biostructural, and Kinetic Insight.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6ENX
 | | Zebrafish Sirt5 in complex with stalled bicyclic intermediate of inhibitory compound 10 | | Descriptor: | 4-[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]butanoic acid, DIMETHYL SULFOXIDE, NAD-dependent protein deacylase sirtuin-5, ... | | Authors: | Pannek, M, Steegborn, C. | | Deposit date: | 2017-10-06 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Mechanism-Based Inhibitors of the Human Sirtuin 5 Deacylase: Structure-Activity Relationship, Biostructural, and Kinetic Insight.
Angew. Chem. Int. Ed. Engl., 56, 2017
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4WDT
 | | 17beta-HSD5 in complex with 2-nitro-5-(phenylsulfonyl)phenol | | Descriptor: | 2-nitro-5-(phenylsulfonyl)phenol, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Amano, Y, Yamaguchi, T. | | Deposit date: | 2014-09-09 | | Release date: | 2015-04-15 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structures of complexes of type 5 17 beta-hydroxysteroid dehydrogenase with structurally diverse inhibitors: insights into the conformational changes upon inhibitor binding.
Acta Crystallogr.,Sect.D, 71, 2015
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7ETY
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4WAF
 | | Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha | | Descriptor: | N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2014-08-29 | | Release date: | 2014-12-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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7PJ9
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4Y9G
 | | Crystal structure of V30M mutated transthyretin in complex with 3-isomangostin | | Descriptor: | 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one, Transthyretin | | Authors: | Yokoyama, T, Mizuguchi, M. | | Deposit date: | 2015-02-17 | | Release date: | 2015-09-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Discovery of gamma-Mangostin as an Amyloidogenesis Inhibitor
Sci Rep, 5, 2015
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7AXY
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6ZUJ
 | | Human serine racemase holoenzyme from 20% DMSO soak (XChem crystallographic fragment screen). | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Koulouris, C.R, Bax, B.D, Roe, S.M, Atack, J.R. | | Deposit date: | 2020-07-23 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Tyrosine 121 moves revealing a ligandable pocket that couples catalysis to ATP-binding in serine racemase.
Commun Biol, 5, 2022
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9CB8
 | | Crystal structure of dihydroorotate dehydrogenase from Leishmania brasiliensis in complex with 5-benzylidenepyrimidine-2,4,6(1H,3H,5H)-trione | | Descriptor: | 5-benzyl-1,3-diazinane-2,4,6-trione, Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Froes, T.Q, Vaidergorn, M.M, dos Santos, T, Leite, P.I.P.L, Godoi, B.F, Emery, F.S, Nonato, M.C. | | Deposit date: | 2024-06-18 | | Release date: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of dihydroorotate dehydrogenase from Leishmania brasiliensis in complex with 5-benzylidenepyrimidine-2,4,6(1H,3H,5H)-trione
To Be Published
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6P2U
 | | Structure of Mortalin-NBD with N6-propargyladenosine-5'-diphosphate | | Descriptor: | 9-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranosyl}-N-(prop-2-yn-1-yl)-9H-purin-6-amine, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Moseng, M.A, Page, R.C. | | Deposit date: | 2019-05-22 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 2- and N6-functionalized adenosine-5'-diphosphate analogs for the inhibition of mortalin.
Febs Lett., 593, 2019
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