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5ZNJ
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BU of 5znj by Molmil
Crystal structure of a bacterial ProRS with ligands
Descriptor: 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one, GLYCEROL, MAGNESIUM ION, ...
Authors:Cheng, B, Yu, Y, Zhou, H.
Deposit date:2018-04-09
Release date:2019-05-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Structure-Guided Design of Halofuginone Derivatives as ATP-Aided Inhibitors Against Bacterial Prolyl-tRNA Synthetase.
J.Med.Chem., 65, 2022
5ZNK
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BU of 5znk by Molmil
Crystal structure of a bacterial ProRS with ligands
Descriptor: 7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one, GLYCEROL, MAGNESIUM ION, ...
Authors:Cheng, B, Yu, Y, Zhou, H.
Deposit date:2018-04-09
Release date:2019-05-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structure-Guided Design of Halofuginone Derivatives as ATP-Aided Inhibitors Against Bacterial Prolyl-tRNA Synthetase.
J.Med.Chem., 65, 2022
5ZAN
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BU of 5zan by Molmil
Crystal Structure of Aurora-A in complex with a new Quinazoline inhibitor
Descriptor: 7-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]quinazolin-4-amine, Aurora kinase A
Authors:Cheng, B, Lu, G, Zhou, H.
Deposit date:2018-02-07
Release date:2019-02-13
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Optimization of Novel Quinazolines as Potent and Orally Bioavailable Aurora Kinase Inhibitors
To Be Published
6J71
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BU of 6j71 by Molmil
HuA21-scFv in complex with the extracellular domain(ECD) of HER2
Descriptor: Receptor tyrosine-protein kinase erbB-2, anti-HER2 humanized antibody HuA21, beta-D-mannopyranose, ...
Authors:Wang, Z, Guo, G, Cheng, B, Zhu, Z, Niu, L, Zhang, H.
Deposit date:2019-01-16
Release date:2019-02-27
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.918 Å)
Cite:Structural insight into a matured humanized monoclonal antibody HuA21 against HER2-overexpressing cancer cells.
Acta Crystallogr D Struct Biol, 75, 2019
1HP9
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BU of 1hp9 by Molmil
kappa-Hefutoxins: a novel Class of Potassium Channel Toxins from Scorpion venom
Descriptor: kappa-hefutoxin 1
Authors:Srinivasan, K.N, Sivaraja, V, Huys, I, Sasaki, T, Cheng, B, Kumar, T.K.S, Sato, K, Tytgat, J, Yu, C, Brian Chia, C.S, Ranganathan, S, Bowie, J.H, Kini, R.M, Gopalakrishnakone, P.
Deposit date:2000-12-12
Release date:2002-08-28
Last modified:2022-02-23
Method:SOLUTION NMR
Cite:kappa-Hefutoxin1, a novel toxin from the scorpion Heterometrus fulvipes with unique structure and function. Importance of the functional diad in potassium channel selectivity.
J.Biol.Chem., 277, 2002
5D5H
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BU of 5d5h by Molmil
Crystal structure of Mycobacterium tuberculosis Topoisomerase I
Descriptor: ACETATE ION, DNA topoisomerase 1, GLYCEROL, ...
Authors:Tan, K, Cheng, B, Tse-Dinh, Y.C.
Deposit date:2015-08-10
Release date:2015-12-16
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Insights from the Structure of Mycobacterium tuberculosis Topoisomerase I with a Novel Protein Fold.
J.Mol.Biol., 428, 2016
3PX7
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BU of 3px7 by Molmil
Crystal Structure of covalent complex of topoisomerase 1A with substrate
Descriptor: DNA 5'-D(*A*AP*TP*GP*CP*GP*CP*T)-3', DNA 5'-D(*TP*TP*GP*GP*G)-3', DNA topoisomerase, ...
Authors:Zhang, Z, Tse-dinh, Y.C, Cheng, B.
Deposit date:2010-12-09
Release date:2011-04-20
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of E. coli Topoisomerase I Trapped as Covalent Complex Intermediate with Cleaved DNA
To be Published
5OEP
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BU of 5oep by Molmil
Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA481
Descriptor: Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ...
Authors:Futterer, K, Batt, S.M, Besra, G.S.
Deposit date:2017-07-09
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Angew. Chem. Int. Ed. Engl., 56, 2017
5OEL
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BU of 5oel by Molmil
Mycobacterium tuberculosis DprE1 mutant Y314C in complex with TCA1
Descriptor: Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophen-3-yl}carbonyl)carbamate
Authors:Futterer, K, Batt, S.M, Besra, G.S.
Deposit date:2017-07-08
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Angew. Chem. Int. Ed. Engl., 56, 2017
5OEQ
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BU of 5oeq by Molmil
Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA020
Descriptor: Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ...
Authors:Futterer, K, Batt, S.M, Besra, G.S.
Deposit date:2017-07-09
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Angew. Chem. Int. Ed. Engl., 56, 2017
7SH4
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BU of 7sh4 by Molmil
CD1a-phosphatidylglycerol binary structure
Descriptor: (21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Wegrecki, M, Rossjohn, J.
Deposit date:2021-10-07
Release date:2022-10-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Staphylococcal phosphatidylglycerol antigens activate human T cells via CD1a.
Nat.Immunol., 24, 2023
4RUL
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BU of 4rul by Molmil
Crystal structure of full-length E.Coli topoisomerase I in complex with ssDNA
Descriptor: DNA topoisomerase 1, GLYCEROL, SULFATE ION, ...
Authors:Tan, K, Chen, B, Tse-Dinh, Y.C.
Deposit date:2014-11-20
Release date:2015-11-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for suppression of hypernegative DNA supercoiling by E. coli topoisomerase I.
Nucleic Acids Res., 43, 2015
6L2P
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BU of 6l2p by Molmil
Threonyl-tRNA synthetase from Salmonella enterica in the apo form
Descriptor: Threonine--tRNA ligase, ZINC ION
Authors:Guo, J, Chen, B, Zhou, H.
Deposit date:2019-10-05
Release date:2020-01-15
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of novel tRNA-amino acid dual-site inhibitors against threonyl-tRNA synthetase by fragment-based target hopping.
Eur.J.Med.Chem., 187, 2019
6L2Q
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BU of 6l2q by Molmil
Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor
Descriptor: (2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide, 1,2-ETHANEDIOL, Threonine--tRNA ligase, ...
Authors:Guo, J, Chen, B, Zhou, H.
Deposit date:2019-10-05
Release date:2020-01-15
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of novel tRNA-amino acid dual-site inhibitors against threonyl-tRNA synthetase by fragment-based target hopping.
Eur.J.Med.Chem., 187, 2019
5W0C
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BU of 5w0c by Molmil
Cytochrome P450 (CYP) 2C9 TCA007 Inhibitor Complex
Descriptor: Cytochrome P450 2C9, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Johnson, E.F, Hsu, M.-H.
Deposit date:2017-05-30
Release date:2017-09-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Angew. Chem. Int. Ed. Engl., 56, 2017
7CBG
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BU of 7cbg by Molmil
Crystal structure of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica in complex with an inhibitor
Descriptor: (2S,3R)-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-butanamide, Threonine--tRNA ligase, ZINC ION
Authors:Guo, J, Chen, B, Zhou, H.
Deposit date:2020-06-12
Release date:2020-10-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors.
Eur.J.Med.Chem., 207, 2020
7CBI
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BU of 7cbi by Molmil
Crystal structure of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica in complex with an inhibitor
Descriptor: 1,2-ETHANEDIOL, 5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl (2~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate, GLYCEROL, ...
Authors:Guo, J, Chen, B, Zhou, H.
Deposit date:2020-06-12
Release date:2020-10-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors.
Eur.J.Med.Chem., 207, 2020
6WM1
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BU of 6wm1 by Molmil
Crystal structure of the Grb2 SH2 domain in complex with a tripeptide: Ac-pY-Ac6c-N-phenylpropyl
Descriptor: ACE-PTR-02K-ASN-PRA, CALCIUM ION, CHLORIDE ION, ...
Authors:Martin, S.F, Clements, J.H.
Deposit date:2020-04-20
Release date:2020-09-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Some thermodynamic effects of varying nonpolar surfaces in protein-ligand interactions.
Eur.J.Med.Chem., 208, 2020
6WO2
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BU of 6wo2 by Molmil
Crystal Structure of the Grb2 SH2 Domain in Complex with a Tripeptide: Ac-pY-Ac6c-N-isohexyl
Descriptor: ACE-PTR-02K-ASN-U67, CALCIUM ION, Growth factor receptor-bound protein 2, ...
Authors:Martin, S.F, Clements, J.H.
Deposit date:2020-04-24
Release date:2020-09-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Some thermodynamic effects of varying nonpolar surfaces in protein-ligand interactions.
Eur.J.Med.Chem., 208, 2020
1KIV
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BU of 1kiv by Molmil
RECOMBINANT KRINGLE IV-10/M66 VARIANT OF HUMAN APOLIPOPROTEIN(A)
Descriptor: APOLIPOPROTEIN A
Authors:Mochalkin, I, Tulinsky, A, Scanu, A.
Deposit date:1998-08-26
Release date:1999-05-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Recombinant kringle IV-10 modules of human apolipoprotein(a): structure, ligand binding modes, and biological relevance.
Biochemistry, 38, 1999
5HPG
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BU of 5hpg by Molmil
STRUCTURE AND LIGAND DETERMINANTS OF THE RECOMBINANT KRINGLE 5 DOMAIN OF HUMAN PLASMINOGEN
Descriptor: PLASMINOGEN
Authors:Tulinsky, A, Mochalkin, I, Castellino, F.J.
Deposit date:1997-09-19
Release date:1998-03-25
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Structure and ligand binding determinants of the recombinant kringle 5 domain of human plasminogen.
Biochemistry, 37, 1998
3KIV
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BU of 3kiv by Molmil
RECOMBINANT KRINGLE IV-10/M66 VARIANT OF HUMAN APOLIPOPROTEIN(A)
Descriptor: 6-AMINOHEXANOIC ACID, APOLIPOPROTEIN
Authors:Mochalkin, I, Tulinsky, A, Scanu, A.
Deposit date:1998-09-08
Release date:1999-05-18
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Recombinant kringle IV-10 modules of human apolipoprotein(a): structure, ligand binding modes, and biological relevance.
Biochemistry, 38, 1999
4KIV
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BU of 4kiv by Molmil
RECOMBINANT KRINGLE IV-10/W72R MUTANT OF HUMAN APOLIPOPROTEIN(A)
Descriptor: APOLIPOPROTEIN
Authors:Mochalkin, I, Tulinsky, A, Scanu, A.
Deposit date:1998-08-26
Release date:1999-05-18
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Recombinant kringle IV-10 modules of human apolipoprotein(a): structure, ligand binding modes, and biological relevance.
Biochemistry, 38, 1999
5CVC
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BU of 5cvc by Molmil
Structure of maize serine racemase
Descriptor: MAGNESIUM ION, PYRIDOXAL-5'-PHOSPHATE, Serine racemase
Authors:Song, Y, Zou, L, Fan, J.
Deposit date:2015-07-26
Release date:2016-03-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Crystal structure of maize serine racemase with pyridoxal 5'-phosphate.
Acta Crystallogr.,Sect.F, 72, 2016
7CBH
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BU of 7cbh by Molmil
Crystal structure of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica in complex with an inhibitor
Descriptor: Threonine--tRNA ligase, ZINC ION, [(E)-4-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)but-2-enyl] (2S,3R)-2-azanyl-3-oxidanyl-butanoate
Authors:Guo, J, Chen, B, Zhou, H.
Deposit date:2020-06-12
Release date:2020-10-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors.
Eur.J.Med.Chem., 207, 2020

 

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