8EDY
 
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5LEF
 | | Rab6A:Kif20A complex | | Descriptor: | GLYCEROL, GUANOSINE-5'-TRIPHOSPHATE, ISOPROPYL ALCOHOL, ... | | Authors: | Bressanelli, G, Pylypenko, O, Houdusse, A. | | Deposit date: | 2016-06-29 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.088 Å) | | Cite: | Coupling fission and exit of RAB6 vesicles at Golgi hotspots through kinesin-myosin interactions.
Nat Commun, 8, 2017
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8EFJ
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5ILC
 | | The X-ray structure of the adduct formed in the reaction between hen egg white lysozyme a compound 2, a platin(II) compound containing a O, S bidentate ligand | | Descriptor: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Merlino, A, Ferraro, G. | | Deposit date: | 2016-03-04 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Platinum(ii) O,S complexes as potential metallodrugs against Cisplatin resistance.
Dalton Trans, 45, 2016
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5ILP
 | | H64Q sperm whale myoglobin with a Fe-tolyl moiety | | Descriptor: | GLYCEROL, Myoglobin, SULFATE ION, ... | | Authors: | Wang, B, Thomas, L.M, Richter-Addo, G.B. | | Deposit date: | 2016-03-04 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Organometallic myoglobins: Formation of Fe-carbon bonds and distal pocket effects on aryl ligand conformations.
J. Inorg. Biochem., 164, 2016
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8EER
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8R9U
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | 7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile, Cyclin-dependent kinase 7 | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.937 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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8E0G
 | | Re-refined model of active mu-opioid receptor (PDB 5c1m) as an adduct with BU72 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol, CHOLESTEROL, ... | | Authors: | Munro, T.A. | | Deposit date: | 2022-08-09 | | Release date: | 2023-10-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Reanalysis of a mu opioid receptor crystal structure reveals a covalent adduct with BU72.
Bmc Biol., 21, 2023
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5I3X
 | | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
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5M0O
 | | Crystal structure of cytochrome P450 OleT H85Q in complex with arachidonic acid | | Descriptor: | 5,8,11,14,17-EICOSAPENTAENOIC ACID, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Tee, K.L, Munro, A, Matthews, S, Leys, D, Levy, C. | | Deposit date: | 2016-10-05 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Catalytic Determinants of Alkene Production by the Cytochrome P450 Peroxygenase OleTJE.
J. Biol. Chem., 292, 2017
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5IPJ
 | | Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolopyrrolone inhibitor. | | Descriptor: | 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Mohr, C. | | Deposit date: | 2016-03-09 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and Optimization of Quinazolinone-pyrrolopyrrolones as Potent and Orally Bioavailable Pan-Pim Kinase Inhibitors.
J.Med.Chem., 59, 2016
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7R1I
 | | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | | Descriptor: | CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | | Deposit date: | 2022-02-03 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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8T73
 | | Crystal structure of KRAS4a-R151G with bound GDP and Mg ion | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Tran, T.H, Whitley, M.J, Dharmaiah, S, Simanshu, D.K. | | Deposit date: | 2023-06-19 | | Release date: | 2024-02-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Comparative analysis of KRAS4a and KRAS4b splice variants reveals distinctive structural and functional properties.
Sci Adv, 10, 2024
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5LGO
 | | Trypsin inhibitors for the treatment of pancreatitis - cpd 15 | | Descriptor: | (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiering, N, D'Arcy, A. | | Deposit date: | 2016-07-07 | | Release date: | 2016-08-10 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Trypsin inhibitors for the treatment of pancreatitis.
Bioorg.Med.Chem.Lett., 26, 2016
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8SF8
 | | Structure of bovine PKA bound to (R)-N-(4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl)-2-amino-4-methylpentanamide | | Descriptor: | N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Coker, J.A, Arya, T, Goins, C.M, Maw, J.J, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2023-04-10 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and Characterization of Selective, First-in-Class Inhibitors of Citron Kinase.
J.Med.Chem., 67, 2024
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5LH8
 | | Trypsin inhibitors for the treatment of pancreatitis - cpd 8 | | Descriptor: | (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-[(1~{S},2~{R})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiering, N, D'Arcy, A, Skaanderup, P, Simic, O, Brandl, T, Woelcke, J. | | Deposit date: | 2016-07-08 | | Release date: | 2016-08-10 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Trypsin inhibitors for the treatment of pancreatitis.
Bioorg.Med.Chem.Lett., 26, 2016
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5LI6
 | | Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with N-isopropyl-N-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-2-(4-nitrophenyl)acetamide | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126, ~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide | | Authors: | Levy, C, Munro, A.W, Leys, D. | | Deposit date: | 2016-07-14 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
J. Biol. Chem., 292, 2017
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5LIN
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8EH5
 | | Cryo-EM structure of L9 Fab in complex with rsCSP | | Descriptor: | Circumsporozoite protein, L9 Heavy chain, L9 Light chain | | Authors: | Martin, G.M, Ward, A.B. | | Deposit date: | 2022-09-13 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.36 Å) | | Cite: | Structural basis of epitope selectivity and potent protection from malaria by PfCSP antibody L9.
Nat Commun, 14, 2023
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8ELC
 | | Human JNK2 bound to covalent inhibitor YL2056 | | Descriptor: | 4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide, Mitogen-activated protein kinase 9 | | Authors: | Li, L, Gurbani, D, Westover, K.D. | | Deposit date: | 2022-09-23 | | Release date: | 2023-06-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.072 Å) | | Cite: | Development of a Covalent Inhibitor of c-Jun N-Terminal Protein Kinase (JNK) 2/3 with Selectivity over JNK1.
J.Med.Chem., 66, 2023
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5M0P
 | | Crystal structure of cytochrome P450 OleT F79A in complex with arachidonic acid | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, SODIUM ION, Terminal olefin-forming fatty acid decarboxylase, ... | | Authors: | Tee, K.L, Munro, A, Matthews, S, Leys, D, Levy, C. | | Deposit date: | 2016-10-05 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Catalytic Determinants of Alkene Production by the Cytochrome P450 Peroxygenase OleTJE.
J. Biol. Chem., 292, 2017
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8SV9
 | | Crystal structure of ULK1 kinase domain with inhibitor MR-2088 | | Descriptor: | (4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Schonbrunn, E, Sun, L. | | Deposit date: | 2023-05-15 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of potent and selective ULK1/2 inhibitors based on 7-azaindole scaffold with favorable in vivo properties.
Eur.J.Med.Chem., 266, 2024
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5LPZ
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8SWL
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7R3U
 | | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | | Descriptor: | 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Snee, M, Katariya, M, Leys, D, Levy, C. | | Deposit date: | 2022-02-07 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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