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8CIX
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BU of 8cix by Molmil
DNA-polymerase sliding clamp (DnaN) from Escherichia coli in complex with Griselimycin.
Descriptor: ACETATE ION, Beta sliding clamp, CALCIUM ION, ...
Authors:Fu, C, Liu, Y, Walt, C, Bader, C, Rasheed, S, Lukat, P, Neuber, M, Blankenfeldt, W, Kalinina, O, Mueller, R.
Deposit date:2023-02-11
Release date:2023-11-29
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Elucidation of unusual biosynthesis and DnaN-targeting mode of action of potent anti-tuberculosis antibiotics Mycoplanecins.
Nat Commun, 15, 2024
7QY3
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BU of 7qy3 by Molmil
Crystal structure of the halohydrin dehalogenase HheG D114C mutant cross-linked with BMOE
Descriptor: 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione), Putative oxidoreductase, SULFATE ION
Authors:Henke, S, Blankenfeldt, W, Schallmey, A.
Deposit date:2022-01-27
Release date:2022-03-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Biocatalytically active and stable cross-linked enzyme crystals of halohydrin dehalogenase HheG by protein engineering
Chemcatchem, 2022
6Q7U
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BU of 6q7u by Molmil
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with HHQ
Descriptor: 2-heptyl-1~{H}-quinolin-4-one, Transcriptional regulator MvfR
Authors:Witzgall, F, Xu, N, Blankenfeldt, W.
Deposit date:2018-12-13
Release date:2019-11-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.14 Å)
Cite:Flexible Fragment Growing Boosts Potency of Quorum-Sensing Inhibitors against Pseudomonas aeruginosa Virulence.
Chemmedchem, 15, 2020
7QA0
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BU of 7qa0 by Molmil
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 1456
Descriptor: Multiple virulence factor regulator MvfR, ~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
Authors:Schmelz, S, Blankenfeldt, W.
Deposit date:2021-11-15
Release date:2022-11-23
Last modified:2024-06-12
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Discovery and Optimization of Thiazole-Based Quorum Sensing Inhibitors as Potent Blockers of Pseudomonas Aeruginosa Pathogenicity
Ssrn, 2024
6Q7W
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BU of 6q7w by Molmil
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 20
Descriptor: GLYCEROL, Transcriptional regulator MvfR, ~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine
Authors:Witzgall, F, Blankenfeldt, W.
Deposit date:2018-12-13
Release date:2019-11-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Flexible Fragment Growing Boosts Potency of Quorum-Sensing Inhibitors against Pseudomonas aeruginosa Virulence.
Chemmedchem, 15, 2020
7QA3
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BU of 7qa3 by Molmil
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine
Descriptor: Multiple virulence factor regulator MvfR, N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
Authors:Schmelz, S, Blankenfeldt, W.
Deposit date:2021-11-15
Release date:2022-11-23
Last modified:2024-06-12
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Discovery and Optimization of Thiazole-Based Quorum Sensing Inhibitors as Potent Blockers of Pseudomonas Aeruginosa Pathogenicity
Ssrn, 2024
7QAV
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BU of 7qav by Molmil
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound N-((2-(4-cyclopropylphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine
Descriptor: Multiple virulence factor regulator MvfR, ~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
Authors:Schmelz, S, Blankenfeldt, W.
Deposit date:2021-11-17
Release date:2022-11-30
Last modified:2024-06-12
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery and Optimization of Thiazole-Based Quorum Sensing Inhibitors as Potent Blockers of Pseudomonas Aeruginosa Pathogenicity
Ssrn, 2024
7OC5
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BU of 7oc5 by Molmil
Alpha-humulene synthase AsR6 from Sarocladium schorii
Descriptor: Alpha-humulene synthase AsR6, MAGNESIUM ION, ZINC ION
Authors:Schotte, C, Lukat, P, Deuschmann, A, Blankenfeldt, W, Cox, R.J.
Deposit date:2021-04-26
Release date:2021-07-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Understanding and Engineering the Stereoselectivity of Humulene Synthase.
Angew.Chem.Int.Ed.Engl., 60, 2021
6Q7V
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BU of 6q7v by Molmil
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 11
Descriptor: Transcriptional regulator MvfR, ~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine
Authors:Witzgall, F, Blankenfeldt, W.
Deposit date:2018-12-13
Release date:2019-11-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Flexible Fragment Growing Boosts Potency of Quorum-Sensing Inhibitors against Pseudomonas aeruginosa Virulence.
Chemmedchem, 15, 2020
7OC6
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BU of 7oc6 by Molmil
Selenomethionine derivative of alpha-humulene synthase AsR6 from Sarocladium schorii
Descriptor: Alpha-humulene synthase asR6, GLYCEROL, SULFATE ION, ...
Authors:Schotte, C, Lukat, P, Deuschmann, A, Blankenfeldt, W, Cox, R.J.
Deposit date:2021-04-26
Release date:2021-07-07
Last modified:2021-09-15
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Understanding and Engineering the Stereoselectivity of Humulene Synthase.
Angew.Chem.Int.Ed.Engl., 60, 2021
7OC4
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BU of 7oc4 by Molmil
Alpha-humulene synthase AsR6 from Sarocladium schorii in complex with thiolodiphosphate and a cyclized reaction product.
Descriptor: (1E,4E,8E)-2,6,6,9-Tetramethyl-1,4-8-cycloundecatriene, (R,R)-2,3-BUTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Schotte, C, Lukat, P, Deuschmann, A, Blankenfeldt, W, Cox, R.J.
Deposit date:2021-04-26
Release date:2021-07-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Understanding and Engineering the Stereoselectivity of Humulene Synthase.
Angew.Chem.Int.Ed.Engl., 60, 2021
7OZQ
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BU of 7ozq by Molmil
Crystal structure of archaeal L7Ae bound to eukaryotic kink-loop
Descriptor: 50S ribosomal protein L7Ae, ACETATE ION, CALCIUM ION, ...
Authors:Hoefler, S, Lukat, P, Carlomagno, T, Blankenfeldt, W.
Deposit date:2021-06-28
Release date:2021-10-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Eukaryotic Box C/D methylation machinery has two non-symmetric protein assembly sites.
Sci Rep, 11, 2021
1KD0
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BU of 1kd0 by Molmil
Crystal Structure of beta-methylaspartase from Clostridium tetanomorphum. Apo-structure.
Descriptor: 1,2-ETHANEDIOL, beta-methylaspartase
Authors:Asuncion, M, Blankenfeldt, W, Barlow, J.N, Gani, D, Naismith, J.H.
Deposit date:2001-11-12
Release date:2001-12-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The structure of 3-methylaspartase from Clostridium tetanomorphum functions via the common enolase chemical step.
J.Biol.Chem., 277, 2002
1KCZ
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BU of 1kcz by Molmil
Crystal Structure of beta-methylaspartase from Clostridium tetanomorphum. Mg-complex.
Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, beta-methylaspartase
Authors:Asuncion, M, Blankenfeldt, W, Barlow, J.N, Gani, D, Naismith, J.H.
Deposit date:2001-11-12
Release date:2001-12-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The structure of 3-methylaspartase from Clostridium tetanomorphum functions via the common enolase chemical step.
J.Biol.Chem., 277, 2002
2KTT
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BU of 2ktt by Molmil
Solution Structure of a Covalently Bound Pyrrolo[2,1-c][1,4]benzodiazepine-Benzimidazole Hybrid to a 10mer DNA Duplex
Descriptor: (11aS)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 5'-D(*AP*AP*CP*AP*AP*TP*TP*GP*TP*T)-3'
Authors:Rettig, M, Weingarth, M, Langel, W, Kamal, A, Kumar, P.P, Weisz, K.
Deposit date:2010-02-08
Release date:2010-03-09
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Solution structure of a covalently bound pyrrolo[2,1-c][1,4]benzodiazepine-benzimidazole hybrid to a 10mer DNA duplex.
Biochemistry, 48, 2009
2KY7
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BU of 2ky7 by Molmil
NMR Structural Studies on the Covalent DNA Binding of a Pyrrolobenzodiazepine-Naphthalimide Conjugate
Descriptor: 2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione, 5'-D(*AP*AP*CP*AP*AP*TP*TP*GP*TP*T)-3'
Authors:Rettig, M, Langel, W, Kamal, A, Weisz, K.
Deposit date:2010-05-17
Release date:2010-06-02
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:NMR structural studies on the covalent DNA binding of a pyrrolobenzodiazepine-naphthalimide conjugate
Org.Biomol.Chem., 8, 2010
6YA1
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BU of 6ya1 by Molmil
Zinc metalloprotease ProA
Descriptor: ACETATE ION, CALCIUM ION, ZINC ION, ...
Authors:Schmelz, S, Blankenfeldt, W.
Deposit date:2020-03-11
Release date:2021-02-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Zinc metalloprotease ProA of Legionella pneumophila increases alveolar septal thickness in human lung tissue explants by collagen IV degradation.
Cell.Microbiol., 23, 2021
6YIZ
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BU of 6yiz by Molmil
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with triazolo-pyridine inverse agonist A
Descriptor: 7-oxidanylidene-8-[2-(4-sulfonaphthalen-1-yl)hydrazinyl]-8~{H}-naphthalene-1,3-disulfonic acid, MAGNESIUM ION, Transcriptional regulator MvfR, ...
Authors:Schmelz, S, Blankenfeldt, W.
Deposit date:2020-04-01
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.163 Å)
Cite:A New PqsR Inverse Agonist Potentiates Tobramycin Efficacy to Eradicate Pseudomonas aeruginosa Biofilms.
Adv Sci, 8, 2021
2JKW
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BU of 2jkw by Molmil
Pseudoazurin M16F
Descriptor: COPPER (II) ION, PSEUDOAZURIN
Authors:Yanagisawa, S, Crowley, P.B, Firbank, S.J, Lawler, A.T, Hunter, D.M, McFarlane, W, Li, C, Kohzuma, T, Banfield, M.J, Dennison, C.
Deposit date:2008-09-01
Release date:2008-11-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Pi-Interaction Tuning of the Active Site Properties of Metalloproteins.
J.Am.Chem.Soc., 130, 2008
6YZE
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BU of 6yze by Molmil
Zinc metalloprotease ProA from native source
Descriptor: ZINC ION, Zinc metalloproteinase
Authors:Schmelz, S, Blankenfeldt, W.
Deposit date:2020-05-06
Release date:2021-02-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Zinc metalloprotease ProA of Legionella pneumophila increases alveolar septal thickness in human lung tissue explants by collagen IV degradation.
Cell.Microbiol., 23, 2021
6ZDT
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BU of 6zdt by Molmil
Crystal structure of eukaryotic Fibrillarin with Nop56 N-terminal domain
Descriptor: Nucleolar protein 56, rRNA 2'-O-methyltransferase fibrillarin
Authors:Hoefler, S, Lukat, P, Carlomagno, T, Blankenfeldt, W.
Deposit date:2020-06-15
Release date:2021-02-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:High-resolution structure of eukaryotic Fibrillarin interacting with Nop56 amino-terminal domain.
Rna, 27, 2021
5OE6
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BU of 5oe6 by Molmil
Crystal structure of the N-terminal domain of PqsA in complex with 6-fluoroanthraniloyl-AMP (crystal form 1)
Descriptor: 6-fluoroanthraniloyl-AMP, Anthranilate--CoA ligase, TRIETHYLENE GLYCOL
Authors:Witzgall, F, Ewert, W, Blankenfeldt, W.
Deposit date:2017-07-07
Release date:2017-09-06
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Structures of the N-Terminal Domain of PqsA in Complex with Anthraniloyl- and 6-Fluoroanthraniloyl-AMP: Substrate Activation in Pseudomonas Quinolone Signal (PQS) Biosynthesis.
Chembiochem, 18, 2017
6TUM
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BU of 6tum by Molmil
Crystal structure of glutathione s-transferase PA1623 from Pseudomonas aeruginosa PACS2 complexed with tartrate
Descriptor: D(-)-TARTARIC ACID, Glutathione S-transferase, L(+)-TARTARIC ACID
Authors:Feiler, C.G, Blankenfeldt, W.
Deposit date:2020-01-07
Release date:2020-09-16
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Crystal structure of glutathione s-transferase PA1623 from Pseudomonas aeruginosa PACS2 complexed with tartrate
To Be Published
6RTD
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BU of 6rtd by Molmil
Dihydro-heme d1 dehydrogenase NirN in complex with DHE
Descriptor: (R,R)-2,3-BUTANEDIOL, Cytochrome c, HEME C, ...
Authors:Kluenemann, T, Preuss, A, Layer, G, Blankenfeldt, W.
Deposit date:2019-05-23
Release date:2019-06-19
Last modified:2019-08-28
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Crystal Structure of Dihydro-Heme d1Dehydrogenase NirN from Pseudomonas aeruginosa Reveals Amino Acid Residues Essential for Catalysis.
J.Mol.Biol., 431, 2019
6RTE
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BU of 6rte by Molmil
Dihydro-heme d1 dehydrogenase NirN in complex with DHE
Descriptor: (R,R)-2,3-BUTANEDIOL, Cytochrome c, HEME C
Authors:Kluenemann, T, Preuss, A, Layer, G, Blankenfeldt, W.
Deposit date:2019-05-23
Release date:2019-06-19
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Crystal Structure of Dihydro-Heme d1Dehydrogenase NirN from Pseudomonas aeruginosa Reveals Amino Acid Residues Essential for Catalysis.
J.Mol.Biol., 431, 2019

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