7NR9
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5L1O
| X-ray Structure of Cytochrome P450 PntM with Pentalenolactone F | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Pentalenolactone synthase, pentalenolactone F | Authors: | Duan, L, Jogl, G, Cane, D.E. | Deposit date: | 2016-07-29 | Release date: | 2016-09-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | The Cytochrome P450-Catalyzed Oxidative Rearrangement in the Final Step of Pentalenolactone Biosynthesis: Substrate Structure Determines Mechanism. J.Am.Chem.Soc., 138, 2016
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7NR5
| Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A. | Deposit date: | 2021-03-03 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.766 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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7NR8
| Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | O'Reilly, M, Cleasby, A. | Deposit date: | 2021-03-03 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.627 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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8ERD
| Cyclin-free CDK2 in complex with Cpd17 | Descriptor: | (2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone, Cyclin-dependent kinase 2 | Authors: | Murray, J.M, Oh, A. | Deposit date: | 2022-10-11 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Cyclin-free CDK2 in complex with Cpd17 To Be Published
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5KXN
| Hen Egg White Lysozyme at 100K, Data set 4 | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | Authors: | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | Deposit date: | 2016-07-20 | Release date: | 2016-09-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.198 Å) | Cite: | Conformational variation of proteins at room temperature is not dominated by radiation damage. J Synchrotron Radiat, 24, 2017
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6BNU
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6MOQ
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5KXU
| Structure Proteinase K determined by SACLA | Descriptor: | CALCIUM ION, NITRATE ION, Proteinase K | Authors: | Masuda, T, Suzuki, M, Inoue, S, Numata, K, Sugahara, M. | Deposit date: | 2016-07-20 | Release date: | 2017-06-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Atomic resolution structure of serine protease proteinase K at ambient temperature. Sci Rep, 7, 2017
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6MOW
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5KYK
| Covalent GTP-competitive inhibitors of KRAS G12C: Guanosine bisphosphonate Analogs | Descriptor: | 5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine, GTPase KRas | Authors: | Xiong, Y, Lu, J, Hunter, J, Li, L, Scott, D, Manandhar, A, Gondi, S, Westover, K.D, Gray, N.S. | Deposit date: | 2016-07-21 | Release date: | 2017-04-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.702 Å) | Cite: | Covalent Guanosine Mimetic Inhibitors of G12C KRAS. ACS Med Chem Lett, 8, 2017
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6BP1
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5L1Q
| X-ray Structure of Cytochrome P450 PntM with Dihydropentalenolactone F | Descriptor: | Dihydropentalenolactone F, PROTOPORPHYRIN IX CONTAINING FE, Pentalenolactone synthase | Authors: | Duan, L, Jogl, G, Cane, D.E. | Deposit date: | 2016-07-29 | Release date: | 2016-09-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | The Cytochrome P450-Catalyzed Oxidative Rearrangement in the Final Step of Pentalenolactone Biosynthesis: Substrate Structure Determines Mechanism. J.Am.Chem.Soc., 138, 2016
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8OKU
| Salt-Inducible Kinase 3 in complex with an inhibitor | Descriptor: | Serine/threonine-protein kinase SIK3, ~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide | Authors: | Flower, T.G, Leonard, P.M, Lamers, M.B.A.C, Mollat, P. | Deposit date: | 2023-03-29 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Optimization of Selectivity and Pharmacokinetic Properties of Salt-Inducible Kinase Inhibitors that Led to the Discovery of Pan-SIK Inhibitor GLPG3312. J.Med.Chem., 67, 2024
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6BRE
| Hen Egg-White Lysozyme cocrystallized with Cadmium sulphate using CuKalpha source. | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ... | Authors: | Sakon, J, Caviness, P, Jack, T, Pickens, J.B, Reed, P, Ruth, C. | Deposit date: | 2017-11-30 | Release date: | 2018-01-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Hen Egg-White Lysozyme (HEWL) cocrystallized with Cadmium sulphate. To Be Published
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6MI0
| Crystal structure of the P450 domain of the CYP51-ferredoxin fusion protein from Methylococcus capsulatus, ligand-free state | Descriptor: | Cytochrome P450 51, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Hargrove, T, Wawrzak, Z, Lamb, D.C, Lepesheva, G.I. | Deposit date: | 2018-09-18 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Concerning P450 evolution: Structural Analyses Support Bacterial Origin of Sterol 14 alpha-Demethylases. Mol.Biol.Evol., 2020
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6MKV
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6ML7
| ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 4 with a CpG 5mC Modification) | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*(5CM)P*GP*AP*AP*TP*T)-3'), ... | Authors: | Horton, J.R, Cheng, X, Ren, R. | Deposit date: | 2018-09-26 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24. Nucleic Acids Res., 47, 2019
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6C0T
| Crystal structure of cGMP-dependent protein kinase Ialpha (PKG Ialpha) catalytic domain bound with N46 | Descriptor: | DIMETHYL SULFOXIDE, N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide, TRIETHYLENE GLYCOL, ... | Authors: | Qin, L, Sankaran, B, Kim, C. | Deposit date: | 2018-01-02 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural basis for selective inhibition of human PKG I alpha by the balanol-like compound N46. J. Biol. Chem., 293, 2018
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6BT0
| CRYSTAL STRUCTURE OF RHEB IN COMPLEX WITH COMPOUND NR1 | Descriptor: | 4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid, GTP-binding protein Rheb, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Mahoney, S.J. | Deposit date: | 2017-12-04 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A small molecule inhibitor of Rheb selectively targets mTORC1 signaling. Nat Commun, 9, 2018
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6C10
| Crystal structure of mouse PCDH15 EC11-EL | Descriptor: | Protocadherin-15, alpha-D-mannopyranose | Authors: | Gouaux, E, Elferich, J, Ge, J. | Deposit date: | 2018-01-03 | Release date: | 2018-08-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Structure of mouse protocadherin 15 of the stereocilia tip link in complex with LHFPL5. Elife, 7, 2018
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6CDJ
| HIV-1 wild type protease with GRL-03314A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | Descriptor: | (2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-02-08 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis. J. Med. Chem., 61, 2018
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6MQD
| Myotoxin II from Bothrops moojeni complexed with Rosmarinic Acid | Descriptor: | (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid, Basic phospholipase A2 homolog 2 | Authors: | Salvador, G.H.M, Fontes, M.R.M. | Deposit date: | 2018-10-09 | Release date: | 2019-03-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Search for efficient inhibitors of myotoxic activity induced by ophidian phospholipase A2-like proteins using functional, structural and bioinformatics approaches. Sci Rep, 9, 2019
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8P6Q
| Racemic structure of TNFR1 cysteine-rich domain | Descriptor: | D-TNFR-1 CRD2, SULFATE ION, Tumor necrosis factor-binding protein 1 | Authors: | Lander, A.J, Jin, Y, Luk, L.Y.P. | Deposit date: | 2023-05-28 | Release date: | 2024-01-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Deciphering the Synthetic and Refolding Strategy of a Cysteine-Rich Domain in the Tumor Necrosis Factor Receptor (TNF-R) for Racemic Crystallography Analysis and d-Peptide Ligand Discovery. Acs Bio Med Chem Au, 4, 2024
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5KT1
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