7MYP
| Crystal Structure of HIV-1 PRS17 with GRL-44-10A | Descriptor: | (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | Authors: | Agniswamy, J, Weber, I.T. | Deposit date: | 2021-05-21 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Novel HIV PR inhibitors with C4-substituted bis-THF and bis-fluoro-benzyl target the two active site mutations of highly drug resistant mutant PR S17 . Biochem.Biophys.Res.Commun., 566, 2021
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6FLE
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4LXK
| Crystal Structure of Human Beta Secretase in Complex with compound 11d | Descriptor: | (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2013-07-30 | Release date: | 2013-08-28 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides. Bioorg.Med.Chem.Lett., 23, 2013
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7NAA
| Crystal structure of Mycobacterium tuberculosis H37Rv PknF kinase domain | Descriptor: | (4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone, Non-specific serine/threonine protein kinase | Authors: | Oliveira, A.A, Cabarca, S, dos Reis, C.V, Takarada, J.E, Counago, R.M, Balan, A, Structural Genomics Consortium (SGC) | Deposit date: | 2021-06-21 | Release date: | 2021-08-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure of the Mycobacterium tuberculosis c PknF and conformational changes induced in forkhead-associated regulatory domains. Curr Res Struct Biol, 3, 2021
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6F9X
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6FC8
| CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | Descriptor: | 2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | Authors: | Read, J.A, Breed, J. | Deposit date: | 2017-12-20 | Release date: | 2018-01-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors. J. Med. Chem., 61, 2018
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6FA1
| Antibody derived (Abd-4) small molecule binding to KRAS. | Descriptor: | 2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium, GTPase KRas, MAGNESIUM ION, ... | Authors: | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | Deposit date: | 2017-12-15 | Release date: | 2018-08-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment. Nat Commun, 9, 2018
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6FD3
| Thiophosphorylated PAK3 kinase domain | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Sorrell, F.J, Wang, D, von Delft, F, Bountra, C, Edwards, A.M, Elkins, J.M. | Deposit date: | 2017-12-21 | Release date: | 2018-01-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Solution structures and biophysical analysis of full-length group A PAKs reveal they are monomeric and auto-inhibited incis. Biochem.J., 476, 2019
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4NUP
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4NY4
| Crystal structure of CYP3A4 in complex with an inhibitor | Descriptor: | (8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Branden, G, Sjogren, T, Xue, Y. | Deposit date: | 2013-12-10 | Release date: | 2014-08-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structure-based ligand design to overcome CYP inhibition in drug discovery projects. Drug Discov Today, 19, 2014
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6FCK
| CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | Descriptor: | 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | Authors: | Read, J.A, Breed, J. | Deposit date: | 2017-12-20 | Release date: | 2018-01-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors. J. Med. Chem., 61, 2018
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4O0T
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4NY5
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6FUI
| Complement factor D in complex with the inhibitor 3-((3-((3-(aminomethyl)phenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)phenol | Descriptor: | (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid, Complement factor D | Authors: | Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S. | Deposit date: | 2018-02-27 | Release date: | 2018-06-06 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D. ACS Med Chem Lett, 9, 2018
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4O22
| Binary complex of metal-free PKAc with SP20. | Descriptor: | Phosphorylated peptide pSP20., cAMP-dependent protein kinase catalytic subunit alpha. | Authors: | Das, A, Kovalevsky, A.Y, Gerlits, O, Langan, P, Heller, W.T, Keshwani, M, Taylor, S.S. | Deposit date: | 2013-12-16 | Release date: | 2014-05-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer. Biochemistry, 53, 2014
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4NLI
| Crystal structure of sheep beta-lactoglobulin (space group P3121) | Descriptor: | Beta-lactoglobulin-1/B, SULFATE ION | Authors: | Loch, J.I, Molenda, M, Kopec, M, Swiatek, S, Lewinski, K. | Deposit date: | 2013-11-14 | Release date: | 2014-03-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of two crystal forms of sheep beta-lactoglobulin with EF-loop in closed conformation Biopolymers, 101, 2014
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4O4T
| MURINE NEUROGLOBIN UNDER XENON PRESSURE 30 bar | Descriptor: | Neuroglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | Authors: | Colloc'h, N, Prange, T, Vallone, B. | Deposit date: | 2013-12-19 | Release date: | 2014-09-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystallographic Studies with Xenon and Nitrous Oxide Provide Evidence for Protein-dependent Processes in the Mechanisms of General Anesthesia Anesthesiology, 121, 2014
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6G5J
| Secreted phospholipase A2 type X in complex with ligand | Descriptor: | (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Sandmark, J, Oster, L. | Deposit date: | 2018-03-29 | Release date: | 2018-09-05 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design of Selective sPLA2-X Inhibitor (-)-2-{2-[Carbamoyl-6-(trifluoromethoxy)-1H-indol-1-yl]pyridine-2-yl}propanoic Acid. ACS Med Chem Lett, 9, 2018
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6G5O
| The structure of a carbohydrate active P450 | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Robb, C.S, Hehemann, J.H. | Deposit date: | 2018-03-29 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Specificity and mechanism of carbohydrate demethylation by cytochrome P450 monooxygenases. Biochem. J., 475, 2018
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6G5T
| Myoglobin H64V/V68A in the resting state, 1.5 Angstrom resolution | Descriptor: | 1,2-ETHANEDIOL, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Tinzl, M, Hayashi, T, Mori, T, Hilvert, D. | Deposit date: | 2018-03-30 | Release date: | 2018-08-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Capture and characterization of a reactive haem-carbenoid complex in an artificial metalloenzyme Nat Catal, 1, 2018
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6FQR
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4NTS
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4NUS
| Rsk2 N-terminal kinase in complex with LJH685 | Descriptor: | 2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl}phenol, Ribosomal protein S6 kinase alpha-3 | Authors: | Appleton, B.A. | Deposit date: | 2013-12-04 | Release date: | 2014-03-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Novel potent and selective inhibitors of p90 ribosomal S6 kinase reveal the heterogeneity of RSK function in MAPK-driven cancers. Mol Cancer Res, 12, 2014
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6G5V
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7M0K
| HPK1 IN COMPLEX WITH COMPOUND 1 | Descriptor: | 4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | Authors: | Lesburg, C.A. | Deposit date: | 2021-03-11 | Release date: | 2021-04-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds. Acs Med.Chem.Lett., 12, 2021
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