5ENM
 
 | | Compound 10 | | Descriptor: | (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Lewis, H.A. | | Deposit date: | 2015-11-09 | | Release date: | 2016-10-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.
Acs Med.Chem.Lett., 7, 2016
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3EAZ
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6VD3
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5EOP
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6HGJ
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6UWC
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08613 | | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2019-11-05 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro.
Antimicrob.Agents Chemother., 66, 2022
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6HJJ
 | | Crystal structure of Aurora-A L210C catalytic domain in complex with ASDO6 ligand | | Descriptor: | 2,5,8,11-TETRAOXATRIDECANE, ACETATE ION, Aurora kinase A, ... | | Authors: | Bayliss, R, McIntyre, P.J. | | Deposit date: | 2018-09-04 | | Release date: | 2018-10-03 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Type II Kinase Inhibitors Targeting Cys-Gatekeeper Kinases Display Orthogonality with Wild Type and Ala/Gly-Gatekeeper Kinases.
ACS Chem. Biol., 13, 2018
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3EHA
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5D3U
 | | Crystal structure of the 5-selective H176F mutant of Cytochrome TxtE | | Descriptor: | CHLORIDE ION, GLYCEROL, P450-like protein, ... | | Authors: | Cahn, J.K.B, Dodani, S.C, Arnold, F.H. | | Deposit date: | 2015-08-06 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of a regioselectivity switch in nitrating P450s guided by molecular dynamics simulations and Markov models.
Nat.Chem., 8, 2016
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5CQW
 | | Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with a Benzotriazole-Based Inhibitor Generated by click-chemistry | | Descriptor: | 4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Niefind, K, Schnitzler, A, Swider, R, Maslyk, M, Ramos, A. | | Deposit date: | 2015-07-22 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Synthesis, Biological Activity and Structural Study of New Benzotriazole-Based Protein Kinase CK2 Inhibitors
Rsc Adv, 5, 2015
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6HMP
 | | Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azoimidazole-based Inhibitor (compound 3) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, PHOSPHATE ION | | Authors: | Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U. | | Deposit date: | 2018-09-12 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.039 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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6USX
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | Descriptor: | 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Vigers, G.P, Smith, D.J. | | Deposit date: | 2019-10-28 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
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6HQ3
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5CU3
 | | Crystal structure of CK2alpha bound to CAM4066 | | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, DIMETHYL SULFOXIDE, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | | Deposit date: | 2015-07-24 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.787 Å) | | Cite: | Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
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6HQP
 | | Crystal structure of GcoA F169V bound to guaiacol | | Descriptor: | Cytochrome P450, Guaiacol, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Mallinson, S.J.B, Hinchen, D.J, Allen, M.D, Johnson, C.W, Beckham, G.T, McGeehan, J.E. | | Deposit date: | 2018-09-25 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Enabling microbial syringol conversion through structure-guided protein engineering.
Proc.Natl.Acad.Sci.USA, 116, 2019
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3EKW
 | | Crystal structure of the inhibitor Atazanavir (ATV) in complex with a multi-drug resistance HIV-1 protease variant (L10I/G48V/I54V/V64I/V82A) Refer: FLAP+ in citation. | | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, PHOSPHATE ION, ... | | Authors: | Prabu-Jeyabalan, M, King, N.M, Bandaranayake, R.M. | | Deposit date: | 2008-09-19 | | Release date: | 2009-09-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
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3ELJ
 | | Jnk1 complexed with a bis-anilino-pyrrolopyrimidine inhibitor. | | Descriptor: | 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide, Mitogen-activated protein kinase 8 | | Authors: | Chamberlain, S, Atkins, C, Deanda, F, Dumble, M, Gerding, R, Groy, A, Korenchuk, S, Kumar, R, Lei, H, Mook, R, Moorthy, G, Redman, A, Rowland, J, Shewchuk, L, Vicentini, G, Mosley, J. | | Deposit date: | 2008-09-22 | | Release date: | 2008-12-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity.
Bioorg.Med.Chem.Lett., 19, 2009
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6V1D
 | | Crystal structure of human trefoil factor 1 | | Descriptor: | Trefoil factor 1 | | Authors: | Jarva, M.A, Lingford, J.P, John, A, Scott, N.E, Goddard-Borger, E.D. | | Deposit date: | 2019-11-20 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Trefoil factors share a lectin activity that defines their role in mucus.
Nat Commun, 11, 2020
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5CWZ
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6HOT
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5DE9
 | | The role of Ile87 of CYP158A2 in oxidative coupling reaction | | Descriptor: | Biflaviolin synthase CYP158A2, PROTOPORPHYRIN IX CONTAINING FE, SPERMINE | | Authors: | Zhao, B. | | Deposit date: | 2015-08-25 | | Release date: | 2015-09-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | The role of Ile87 of CYP158A2 in oxidative coupling reaction.
Arch. Biochem. Biophys., 518, 2012
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8BOV
 | | X-ray structure of the adduct formed upon reaction of the five-coordinate Pt(II) complex, 1-Me,Me, with HEWL at pH 7.5 | | Descriptor: | 1-[1,3-dimethyl-4-(1~{H}-1,2,3-triazol-5-yl)imidazol-1-ium-2-yl]-1,2',11'-trimethyl-spiro[1$l^{6}-platinacycloprop-2-ene-1,15'-1,12-diaza-15$l^{6}-platinatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaene], 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, ... | | Authors: | Ferraro, G, Tito, G, Merlino, A. | | Deposit date: | 2022-11-15 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Impact of Hydrophobic Chains in Five-Coordinate Glucoconjugate Pt(II) Anticancer Agents.
Int J Mol Sci, 24, 2023
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8BOY
 | | X-ray structure of the adduct formed upon reaction of the five-coordinate Pt(II) complex, 1-Me,Me, with HEWL at pH 4.0 | | Descriptor: | 1-[1,3-dimethyl-4-(1~{H}-1,2,3-triazol-5-yl)imidazol-1-ium-2-yl]-1,2',11'-trimethyl-spiro[1$l^{6}-platinacycloprop-2-ene-1,15'-1,12-diaza-15$l^{6}-platinatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaene], Lysozyme C, NITRATE ION, ... | | Authors: | Ferraro, G, Tito, G, Merlino, A. | | Deposit date: | 2022-11-15 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Impact of Hydrophobic Chains in Five-Coordinate Glucoconjugate Pt(II) Anticancer Agents.
Int J Mol Sci, 24, 2023
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6V6A
 | | Inhibitory scaffolding of the ancient MAPK, ERK7 | | Descriptor: | 1,2-ETHANEDIOL, Apical Cap Protein 9 (AC9), Mitogen-activated protein kinase | | Authors: | Dewangan, P.S, O'Shaughnessy, W.J, Back, P.S, Hu, X, Bradley, P.J, Reese, M.L. | | Deposit date: | 2019-12-04 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ancient MAPK ERK7 is regulated by an unusual inhibitory scaffold required forToxoplasmaapical complex biogenesis.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6HQS
 | | Crystal structure of GcoA F169S bound to syringol | | Descriptor: | 2,6-dimethoxyphenol, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Mallinson, S.J.B, Hinchen, D.J, Allen, M.D, Johnson, C.W, Beckham, G.T, McGeehan, J.E. | | Deposit date: | 2018-09-25 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Enabling microbial syringol conversion through structure-guided protein engineering.
Proc.Natl.Acad.Sci.USA, 116, 2019
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