8PFP
 
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8PFL
 | | Crystal structure of WRN helicase domain in complex with 3 | | Descriptor: | 2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION | | Authors: | Scheufler, C, Meyer, M, Moebitz, H. | | Deposit date: | 2023-06-16 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers.
Nature, 629, 2024
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8PFO
 | | Crystal structure of WRN helicase domain in complex with HRO761 | | Descriptor: | Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION, ~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide | | Authors: | Scheufler, C, Meyer, M, Moebitz, H. | | Deposit date: | 2023-06-16 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers.
Nature, 629, 2024
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5M6J
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5M6K
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4B7S
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3ZK5
 | | PikC D50N mutant bound to the 10-DML analog with the 3-(N,N-dimethylamino)ethanoate anchoring group | | Descriptor: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Podust, L.M. | | Deposit date: | 2013-01-21 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Directing Group-Controlled Regioselectivity in an Enzymatic C-H Bond Oxygenation.
J.Am.Chem.Soc., 136, 2014
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6FIB
 | | Structure of human 4-1BB ligand | | Descriptor: | Tumor necrosis factor ligand superfamily member 9, Tumor necrosis factor ligand superfamily member 9,4-1BBL -CH/CL fusion, Tumor necrosis factor ligand superfamily member 9,Uncharacterized protein | | Authors: | Joseph, C, Claus, C, Ferrara, C, von Hirschheydt, T, Prince, C, Funk, D, Klein, C, Benz, J. | | Deposit date: | 2018-01-17 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Tumor-targeted 4-1BB agonists for combination with T cell bispecific antibodies as off-the-shelf therapy.
Sci Transl Med, 11, 2019
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4MRB
 | | Wild Type Human Transthyretin pH 7.5 | | Descriptor: | CALCIUM ION, Transthyretin | | Authors: | Chen, W.J, Wood, S.P. | | Deposit date: | 2013-09-17 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Proteolytic cleavage of Ser52Pro variant transthyretin triggers its amyloid fibrillogenesis.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4UBP
 | | STRUCTURE OF BACILLUS PASTEURII UREASE INHIBITED WITH ACETOHYDROXAMIC ACID AT 1.55 A RESOLUTION | | Descriptor: | ACETOHYDROXAMIC ACID, NICKEL (II) ION, PROTEIN (UREASE (CHAIN A)), ... | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | | Deposit date: | 1999-02-25 | | Release date: | 2000-03-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The complex of Bacillus pasteurii urease with acetohydroxamate anion from X-ray data at 1.55 A resolution.
J.Biol.Inorg.Chem., 5, 2000
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6XBF
 | | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1G | | Descriptor: | BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1G | | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6XBE
 | | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1F | | Descriptor: | BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1F | | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6XCI
 | | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-3D | | Descriptor: | ACETATE ION, BlaNDM-4_1_JQ348841, CADMIUM ION, ... | | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | | Deposit date: | 2020-06-08 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6WZO
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6WZQ
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1IE7
 | | PHOSPHATE INHIBITED BACILLUS PASTEURII UREASE CRYSTAL STRUCTURE | | Descriptor: | NICKEL (II) ION, PHOSPHATE ION, UREASE ALPHA SUBUNIT, ... | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | | Deposit date: | 2001-04-09 | | Release date: | 2001-04-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-based rationalization of urease inhibition by phosphate: novel insights into the enzyme mechanism.
J.Biol.Inorg.Chem., 6, 2001
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1S3T
 | | BORATE INHIBITED BACILLUS PASTEURII UREASE CRYSTAL STRUCTURE | | Descriptor: | BORIC ACID, NICKEL (II) ION, SULFATE ION, ... | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | | Deposit date: | 2004-01-14 | | Release date: | 2004-04-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular Details of Urease Inhibition by Boric Acid: Insights into the Catalytic Mechanism.
J.Am.Chem.Soc., 126, 2004
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4CEX
 | | 1.59 A resolution Fluoride inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, FLUORIDE ION, NICKEL (II) ION, ... | | Authors: | Benini, S, Cianci, M, Ciurli, S. | | Deposit date: | 2013-11-12 | | Release date: | 2014-08-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.589 Å) | | Cite: | Fluoride Inhibition of Sporosarcina Pasteurii Urease: Structure and Thermodynamics.
J.Biol.Inorg.Chem., 19, 2014
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4CEU
 | | 1.58 A resolution native Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Benini, S, Cianci, M, Ciurli, S. | | Deposit date: | 2013-11-12 | | Release date: | 2014-08-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Fluoride Inhibition of Sporosarcina Pasteurii Urease: Structure and Thermodynamics.
J.Biol.Inorg.Chem., 19, 2014
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4AC7
 | | The crystal structure of Sporosarcina pasteurii urease in complex with citrate | | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, HYDROXIDE ION, ... | | Authors: | Benini, S, Kosikowska, P, Cianci, M, Gonzalez Vara, A, Berlicki, L, Ciurli, S. | | Deposit date: | 2011-12-14 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Crystal Structure of Sporosarcina Pasteurii Urease in a Complex with Citrate Provides New Hints for Inhibitor Design.
J.Biol.Inorg.Chem., 18, 2013
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6OOO
 | | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-IV-226. | | Descriptor: | (3S,5R)-5-amino-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | | Deposit date: | 2019-04-23 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Optimization of Small Molecules That Sensitize HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity.
Acs Med.Chem.Lett., 11, 2020
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3EKC
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2UBP
 | | STRUCTURE OF NATIVE UREASE FROM BACILLUS PASTEURII | | Descriptor: | NICKEL (II) ION, PROTEIN (UREASE ALPHA SUBUNIT), PROTEIN (UREASE BETA SUBUNIT), ... | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | | Deposit date: | 1998-11-04 | | Release date: | 1999-11-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A new proposal for urease mechanism based on the crystal structures of the native and inhibited enzyme from Bacillus pasteurii: why urea hydrolysis costs two nickels.
Structure Fold.Des., 7, 1999
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1UBP
 | | CRYSTAL STRUCTURE OF UREASE FROM BACILLUS PASTEURII INHIBITED WITH BETA-MERCAPTOETHANOL AT 1.65 ANGSTROMS RESOLUTION | | Descriptor: | BETA-MERCAPTOETHANOL, NICKEL (II) ION, UREASE | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | | Deposit date: | 1998-01-21 | | Release date: | 1999-03-02 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The complex of Bacillus pasteurii urease with beta-mercaptoethanol from X-ray data at 1.65-A resolution
J.Biol.Inorg.Chem., 3, 1998
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3NA4
 | | D53P beta-2 microglobulin mutant | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Beta-2-microglobulin | | Authors: | Azinas, S, Ricagno, S, Bolognesi, M. | | Deposit date: | 2010-06-01 | | Release date: | 2011-06-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | D-strand perturbation and amyloid propensity in beta-2 microglobulin
Febs J., 278, 2011
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