5SW3
 
 | | Crystal Structure of TGT in complex with 3-Pyridinecarboxylic acid, 6-(dimethylamino) | | Descriptor: | 6-(dimethylamino)pyridine-3-carboxylic acid, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Hassaan, E, Heine, A, Klebe, G. | | Deposit date: | 2016-08-08 | | Release date: | 2017-07-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
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6TAM
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6TAN
 | | X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 17) | | Descriptor: | 7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Hillig, R.C, Eis, K, Badock, V. | | Deposit date: | 2019-10-30 | | Release date: | 2020-04-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C.
Chemmedchem, 15, 2020
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2NA5
 | | NMR solution structure of vitamin B12 conjugates of PYY3-36 | | Descriptor: | CYANOCOBALAMIN, Peptide YY | | Authors: | Doyle, R.P, Henry, K.E, Roth, C.L, Kerwood, D.J, Allis, D.G, Holz, G.G, Zubieta, J. | | Deposit date: | 2015-12-21 | | Release date: | 2016-09-21 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | Solution Structure and Constrained Molecular Dynamics Study of Vitamin B12 Conjugates of the Anorectic Peptide PYY(3-36).
Chemmedchem, 11, 2016
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3J1N
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3UOT
 | | Crystal Structure of MDC1 FHA Domain in Complex with a Phosphorylated Peptide from the MDC1 N-terminus | | Descriptor: | Mediator of DNA damage checkpoint protein 1 | | Authors: | Clapperton, J.A, Lloyd, J, Haire, L.F, Li, J, Smerdon, S.J. | | Deposit date: | 2011-11-17 | | Release date: | 2011-12-28 | | Last modified: | 2012-07-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The molecular basis of ATM-dependent dimerization of the Mdc1 DNA damage checkpoint mediator.
Nucleic Acids Res., 40, 2012
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5KJ0
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH DB-1-264-2 | | Descriptor: | 1,2-ETHANEDIOL, 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | | Authors: | Zhu, J.-Y, Ember, S.W, Schonbrunn, E. | | Deposit date: | 2016-06-17 | | Release date: | 2017-08-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Assessment of Bromodomain Target Engagement by a Series of BI2536 Analogues with Miniaturized BET-BRET.
ChemMedChem, 11, 2016
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5G2N
 | | X-ray structure of PI3Kinase Gamma in complex with Copanlisib | | Descriptor: | 2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | | Authors: | Schaefer, M, Scott, W.J, Hentemann, M.F, Rowley, R.B, Bull, C.O, Jenkins, S, Bullion, A.M, Johnson, J, Redman, A, Robbins, A.H, Esler, W, Fracasso, R.P, Garrison, T, Hamilton, M, Michels, M, Wood, J.E, Wilkie, D.P, Xiao, H, Levy, J, Liu, N, Stasik, E, Brands, M, Lefranc, J. | | Deposit date: | 2016-04-11 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Discovery and Sar of Novel 2,3-Dihydroimidazo(1,2-C)Quinazoline Pi3K Inhibitors: Identification of Copanlisib (Bay 80-6946)
Chemmedchem, 11, 2016
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6UUN
 | | CryoEM Structure of the active Adrenomedullin 1 receptor G protein complex with adrenomedullin peptide | | Descriptor: | ADM, Calcitonin gene-related peptide type 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Belousoff, M.J, Liang, Y.L, Sexton, P, Danev, R. | | Deposit date: | 2019-10-30 | | Release date: | 2020-03-25 | | Last modified: | 2020-04-29 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structure and Dynamics of Adrenomedullin Receptors AM1and AM2Reveal Key Mechanisms in the Control of Receptor Phenotype by Receptor Activity-Modifying Proteins.
Acs Pharmacol Transl Sci, 3, 2020
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2HRE
 | | Structure of human ferrochelatase variant E343K with protoporphyrin IX bound | | Descriptor: | CHOLIC ACID, FE2/S2 (INORGANIC) CLUSTER, Ferrochelatase, ... | | Authors: | Medlock, A, Swartz, L, Dailey, T.A, Dailey, H.A, Lanzilotta, W.N. | | Deposit date: | 2006-07-20 | | Release date: | 2007-03-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Substrate interactions with human ferrochelatase
Proc.Natl.Acad.Sci.Usa, 104, 2007
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7SS6
 | | Structure of Klebsiella LpxH in complex with JH-LPH-45 | | Descriptor: | 1,2-ETHANEDIOL, 5-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}-N-[5-(hydroxyamino)-5-oxopentyl]-2,3-dihydro-1H-indole-1-carboxamide, MANGANESE (II) ION, ... | | Authors: | Cho, J, Cochrane, C.S, Zhou, P. | | Deposit date: | 2021-11-09 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Development of LpxH Inhibitors Chelating the Active Site Dimanganese Metal Cluster of LpxH.
Chemmedchem, 18, 2023
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7SS7
 | | Crystal structure of Klebsiella LpxH in complex with JH-LPH-50 | | Descriptor: | 1,2-ETHANEDIOL, 6-{[(4-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}phenyl)carbamoyl]amino}-N-hydroxyhexanamide, MANGANESE (II) ION, ... | | Authors: | Cho, J, Cochrane, C.S, Zhou, P. | | Deposit date: | 2021-11-09 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Development of LpxH Inhibitors Chelating the Active Site Dimanganese Metal Cluster of LpxH.
Chemmedchem, 18, 2023
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5APJ
 | | Ligand complex of RORg LBD | | Descriptor: | 2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE, NUCLEAR RECEPTOR COACTIVATOR 2, NUCLEAR RECEPTOR ROR-GAMMA, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2015-09-16 | | Release date: | 2015-11-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Benzoxazepines Achieve Potent Suppression of IL-17 Release in Human T-Helper 17 (TH 17) Cells through an Induced-Fit Binding Mode to the Nuclear Receptor ROR gamma.
ChemMedChem, 11, 2016
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5F2F
 | | Crystal structure of para-biphenyl-2-methyl-3', 5' di-methyl amide mannoside bound to FimH lectin domain | | Descriptor: | 5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide, GLYCEROL, Protein FimH | | Authors: | Kalas, V, Hultgren, S.J. | | Deposit date: | 2015-12-01 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.665 Å) | | Cite: | Antivirulence Isoquinolone Mannosides: Optimization of the Biaryl Aglycone for FimH Lectin Binding Affinity and Efficacy in the Treatment of Chronic UTI.
Chemmedchem, 11, 2016
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6GF3
 | | Tubulin-Jerantinine B acetate complex | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Smedley, C.J, Stanley, P.A, Qazzaz, M.E, Prota, A.E, Olieric, N, Collins, H, Eastman, H, Barrow, A.S, Lim, K.-H, Kam, T.-S, Smith, B.J, Duivenvoorden, H.M, Parker, B.S, Bradshaw, T.D, Steinmetz, M.O, Moses, J.E. | | Deposit date: | 2018-04-29 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Sustainable Syntheses of (-)-Jerantinines A & E and Structural Characterisation of the Jerantinine-Tubulin Complex at the Colchicine Binding Site.
Sci Rep, 8, 2018
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5APK
 | | Ligand complex of RORg LBD | | Descriptor: | 2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE, NUCLEAR RECEPTOR ROR-GAMMA | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2015-09-16 | | Release date: | 2015-11-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Benzoxazepines Achieve Potent Suppression of IL-17 Release in Human T-Helper 17 (TH 17) Cells through an Induced-Fit Binding Mode to the Nuclear Receptor ROR gamma.
ChemMedChem, 11, 2016
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5APH
 | | Ligand complex of RORg LBD | | Descriptor: | DIMETHYL SULFOXIDE, N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE, NUCLEAR RECEPTOR COACTIVATOR 2, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2015-09-16 | | Release date: | 2015-11-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Benzoxazepines Achieve Potent Suppression of IL-17 Release in Human T-Helper 17 (TH 17) Cells through an Induced-Fit Binding Mode to the Nuclear Receptor ROR gamma.
ChemMedChem, 11, 2016
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4BTK
 | | TTBK1 in complex with inhibitor | | Descriptor: | 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, DIMETHYL SULFOXIDE, TAU-TUBULIN KINASE 1 | | Authors: | Xue, Y, Wan, P, Hillertz, P, Schweikart, F, Zhao, Y, Wissler, L, Dekker, N. | | Deposit date: | 2013-06-18 | | Release date: | 2013-09-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-Ray Structural Analysis of Tau-Tubulin Kinase 1 and its Interactions with Small Molecular Inhibitors.
Chemmedchem, 8, 2013
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2LUG
 | | Solution NMR structure of a S72-S107 peptide of 18.5kDa murine myelin basic protein (MBP) in association with dodecylphosphocholine micelles | | Descriptor: | Myelin basic protein | | Authors: | Ahmed, M.A.M, De Avila, M, Polverini, E, Bessonov, K, Bamm, V.V, Harauz, G. | | Deposit date: | 2012-06-13 | | Release date: | 2012-09-19 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution Nuclear Magnetic Resonance Structure and Molecular Dynamics Simulations of a Murine 18.5 kDa Myelin Basic Protein Segment (S72-S107) in Association with Dodecylphosphocholine Micelles.
Biochemistry, 51, 2012
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2CN0
 | | Complex of Recombinant Human Thrombin with a Designed Inhibitor | | Descriptor: | 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE, CALCIUM ION, HIRUDIN IIA, ... | | Authors: | Hoffmann-Roder, A, Schweizer, E, Egger, J, Seiler, P, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | | Deposit date: | 2006-05-17 | | Release date: | 2006-11-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Mapping the Fluorophilicity of a Hydrophobic Pocket: Synthesis and Biological Evaluation of Tricyclic Thrombin Inhibitors Directing Fluorinated Alkyl Groups Into the P Pocket
Chemmedchem, 1, 2006
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3UTU
 | | High affinity inhibitor of human thrombin | | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Steinmetzer, T, Heine, A, Klebe, G. | | Deposit date: | 2011-11-26 | | Release date: | 2012-08-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling
Chemmedchem, 7, 2012
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1X1X
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1X1W
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2WOG
 | | Intermediate and final states of human kinesin Eg5 in complex with S-trityl-L-cysteine | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, MAGNESIUM ION, ... | | Authors: | Kaan, H.Y.K, Ulaganathan, V, Hackney, D.D, Kozielski, F. | | Deposit date: | 2009-07-23 | | Release date: | 2010-08-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | An Allosteric Transition Trapped in an Intermediate State of a New Kinesin-Inhibitor Complex.
Biochem.J., 425, 2010
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8BJ4
 | | Crystal structure of Medicago truncatula histidinol-phosphate aminotransferase (HISN6) in apo form | | Descriptor: | 1,2-ETHANEDIOL, SODIUM ION, SULFATE ION, ... | | Authors: | Rutkiewicz, M, Witek, W, Ruszkowski, M. | | Deposit date: | 2022-11-03 | | Release date: | 2023-03-22 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Insights into the substrate specificity, structure, and dynamics of plant histidinol-phosphate aminotransferase (HISN6).
Plant Physiol Biochem., 196, 2023
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