7PIE
 
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.427 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PID
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.496 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIG
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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6ML3
 | | ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 2) | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*AP*GP*CP*TP*AP*A)-3'), DNA (5'-D(*TP*TP*TP*AP*GP*CP*TP*TP*CP*CP*AP*GP*GP*AP*CP*CP*TP*GP*CP*G)-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 (1.683 Å) | | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24.
Nucleic Acids Res., 47, 2019
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7PNL
 | | Complex between monomolecular human telomeric G-quadruplex and a sulfonamide derivative of the natural alkaloid Berberine | | Descriptor: | 4-[[1-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaen-16-yl)oxy]propyl]triazol-4-yl]methoxy]benzenesulfonamide, G-guadruplex DNA (23-mer), POTASSIUM ION | | Authors: | Bazzicalupi, C, Gratteri, P, Petreni, A, Nocentini, A. | | Deposit date: | 2021-09-07 | | Release date: | 2022-09-21 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Development of a multi-targeted chemotherapeutic approach based on G-quadruplex stabilisation and carbonic anhydrase inhibition.
J Enzyme Inhib Med Chem, 39, 2024
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6MU8
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6GCK
 | | Trypanosoma brucei PTR1 in complex with inhibitor 1e (F206) | | Descriptor: | 4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2018-04-18 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
J.Med.Chem., 62, 2019
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6N4F
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7PR7
 | | Crystal structure of human heparanase in complex with covalent inhibitor VL166 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wu, L, Armstrong, Z, Davies, G.J. | | Deposit date: | 2021-09-21 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5KGO
 | | Structure of K. pneumonia MrkH-c-di-GMP complex | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Flagellar brake protein YcgR | | Authors: | Schumacher, M. | | Deposit date: | 2016-06-13 | | Release date: | 2016-08-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | To be published:
Structures of K. pneumonia MrkH: dual utilization of the PilZ fold for c-di-GMP and DNA binding by a novel activator of biofilm genes
To Be Published
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2L6A
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7PR8
 | | Crystal structure of human heparanase in complex with covalent inhibitor GR109 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wu, L, Armstrong, Z, Davies, G.J. | | Deposit date: | 2021-09-21 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PRT
 | | Crystal structure of human heparanase in complex with covalent inhibitor CB678 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-deoxy-alpha-D-arabino-hexopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, ... | | Authors: | Wu, L, Armstrong, Z, Davies, G.J. | | Deposit date: | 2021-09-22 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PRB
 | | Crystal structure of Burkholderia pseudomallei heparanase in complex with covalent inhibitor GR109 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Glyco_hydro_44 domain-containing protein | | Authors: | Wu, L, Armstrong, Z, Davies, G.J. | | Deposit date: | 2021-09-21 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PSI
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor ME727 | | Descriptor: | (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase, SULFATE ION | | Authors: | Armstrong, Z, Wu, L, Davies, G.J. | | Deposit date: | 2021-09-23 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PSJ
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor VL166 | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase | | Authors: | Armstrong, Z, Wu, L, Davies, G.J. | | Deposit date: | 2021-09-23 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PSK
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor GR109 | | Descriptor: | 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase | | Authors: | Armstrong, Z, Wu, L, Davies, G.J. | | Deposit date: | 2021-09-23 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PSH
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7PR6
 | | Crystal structure of E. coli beta-glucuronidase in complex with covalent inhibitor ME727 | | Descriptor: | (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase | | Authors: | Wu, L, Armstrong, Z, Davies, G.J. | | Deposit date: | 2021-09-20 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PR9
 | | Crystal structure of Burkholderia pseudomallei heparanase in complex with covalent inhibitor VL166 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Glyco_hydro_44 domain-containing protein | | Authors: | Wu, L, Armstrong, Z, Davies, G.J. | | Deposit date: | 2021-09-21 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5K58
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5K0K
 | | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC2434 | | Descriptor: | 15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9,10,11,12-octahydro-2,16-(azenometheno)pyrrolo[2,1-d][1,3,5,9]te traazacyclotetradecin-8(3H)-one, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Wang, X, Liu, J, Zhang, W, Stashko, M.A, Nichols, J, DeRyckere, D, Miley, M.J, Norris-Drouin, J, Chen, Z, Machius, M, Wood, E, Graham, D.K, Earp, H.S, Graham, K, Kireev, D, Frye, S.V. | | Deposit date: | 2016-05-17 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.545 Å) | | Cite: | Design and Synthesis of Novel Macrocyclic Mer Tyrosine Kinase Inhibitors.
ACS Med Chem Lett, 7, 2016
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6FZ3
 | | Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound | | Descriptor: | 2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ... | | Authors: | Kersten, F.C, Brenk, R. | | Deposit date: | 2018-03-13 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
J.Med.Chem., 63, 2020
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6MWF
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2LTH
 | | NMR structure of major ampullate spidroin 1 N-terminal domain at pH 5.5 | | Descriptor: | Major ampullate spidroin 1 | | Authors: | Otikovs, M, Jaudzems, K, Nordling, K, Landreh, M, Rising, A, Askarieh, G, Knight, S, Johansson, J. | | Deposit date: | 2012-05-25 | | Release date: | 2013-11-27 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Sequential pH-driven dimerization and stabilization of the N-terminal domain enables rapid spider silk formation.
Nat Commun, 5, 2014
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