7V17
 
 | | Factor XIa in Complex with Compound 2k | | Descriptor: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M, Cedervall, P. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.522 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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7V12
 | | Factor XIa in Complex with Compound 2f | | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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6JT5
 | | Crystal structure of PQQ doamin of Pyranose Dehydrogenase from Coprinopsis cinerea: apo-from | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Extracellular PQQ-dependent sugar dehydrogenase, ... | | Authors: | Takeda, K, Ishida, T, Yoshida, M, Samejima, M, Ohno, H, Igarashi, K, Nakamura, N. | | Deposit date: | 2019-04-09 | | Release date: | 2019-11-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structure of the Catalytic and CytochromebDomains in a Eukaryotic Pyrroloquinoline Quinone-Dependent Dehydrogenase.
Appl.Environ.Microbiol., 85, 2019
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1FXH
 | | MUTANT OF PENICILLIN ACYLASE IMPAIRED IN CATALYSIS WITH PHENYLACETIC ACID IN THE ACTIVE SITE | | Descriptor: | 2-PHENYLACETIC ACID, CALCIUM ION, PENICILLIN ACYLASE | | Authors: | Alkema, W.B, Hensgens, C.M, Kroezinga, E.H, de Vries, E, Floris, R, van der Laan, J.M, Dijkstra, B.W, Janssen, D.B. | | Deposit date: | 2000-09-26 | | Release date: | 2001-03-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Characterization of the beta-lactam binding site of penicillin acylase of Escherichia coli by structural and site-directed mutagenesis studies.
Protein Eng., 13, 2000
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2AVT
 | | Crystal structure of the beta subunit from DNA polymerase of Streptococcus pyogenes | | Descriptor: | DNA polymerase III beta subunit | | Authors: | Argiriadi, M.A, Goedken, E.R, Bruck, I, O'donnell, M, Kuriyan, J. | | Deposit date: | 2005-08-30 | | Release date: | 2006-01-24 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a DNA polymerase sliding clamp from a Gram-positive bacterium.
Bmc Struct.Biol., 6, 2006
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6GJO
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3DU8
 | | Crystal structure of GSK-3 beta in complex with NMS-869553A | | Descriptor: | (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Glycogen synthase kinase-3 beta | | Authors: | Bossi, R.T. | | Deposit date: | 2008-07-17 | | Release date: | 2009-03-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | First Cdc7 kinase inhibitors: pyrrolopyridinones as potent and orally active antitumor agents. 2. Lead discovery.
J.Med.Chem., 52, 2009
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7V0Z
 | | Factor XIa in Complex with Compound 2a | | Descriptor: | Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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1FZ5
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6GKF
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1FYZ
 | | METHANE MONOOXYGENASE HYDROXYLASE, FORM II REDUCED BY SOAKING | | Descriptor: | CALCIUM ION, FE (II) ION, METHANE MONOOXYGENASE COMPONENT A, ... | | Authors: | Whittington, D.A, Lippard, S.J. | | Deposit date: | 2000-10-03 | | Release date: | 2001-02-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structures of the soluble methane monooxygenase hydroxylase from Methylococcus capsulatus (Bath) demonstrating geometrical variability at the dinuclear iron active site.
J.Am.Chem.Soc., 123, 2001
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1G06
 | | CRYSTAL STRUCTURE OF T4 LYSOZYME MUTANT V149S | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, PROTEIN (LYSOZYME) | | Authors: | Xu, J, Baase, W.A, Quillin, M.L, Matthews, B.W. | | Deposit date: | 2000-10-05 | | Release date: | 2001-05-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and thermodynamic analysis of the binding of solvent at internal sites in T4 lysozyme.
Protein Sci., 10, 2001
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4DHS
 | | Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening | | Descriptor: | (2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid, 14-3-3 PROTEIN SIGMA, CHLORIDE ION, ... | | Authors: | Thiel, P, Roeglin, L, Kohlbacher, O, Ottmann, C. | | Deposit date: | 2012-01-30 | | Release date: | 2013-07-31 | | Last modified: | 2013-09-04 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions.
Chem.Commun.(Camb.), 49, 2013
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1FZH
 | | METHANE MONOOXYGENASE HYDROXYLASE, FORM II PRESSURIZED WITH XENON GAS | | Descriptor: | CALCIUM ION, FE (III) ION, METHANE MONOOXYGENASE COMPONENT A, ... | | Authors: | Whittington, D.A, Rosenzweig, A.C, Frederick, C.A, Lippard, S.J. | | Deposit date: | 2000-10-03 | | Release date: | 2001-04-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Xenon and halogenated alkanes track putative substrate binding cavities in the soluble methane monooxygenase hydroxylase.
Biochemistry, 40, 2001
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7UMG
 | | Crystal structure of human CD8aa-MR1-Ac-6-FP complex | | Descriptor: | Beta-2-microglobulin, CHLORIDE ION, Major histocompatibility complex class I-related gene protein, ... | | Authors: | Awad, W, Rossjohn, J. | | Deposit date: | 2022-04-06 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | CD8 coreceptor engagement of MR1 enhances antigen responsiveness by human MAIT and other MR1-reactive T cells.
J.Exp.Med., 219, 2022
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4LS3
 | | THE crystal STRUCTURE OF HELICOBACTER PYLORI CEUE(HP1561)/NI-HIS COMPL | | Descriptor: | HISTIDINE, NICKEL (II) ION, Nickel (III) ABC transporter, ... | | Authors: | Salamina, M, Shaik, M.M, Cendron, L, Zanotti, G. | | Deposit date: | 2013-07-22 | | Release date: | 2014-01-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Helicobacter pylori periplasmic receptor CeuE (HP1561) modulates its nickel affinity via organic metallophores.
Mol.Microbiol., 91, 2014
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1G0S
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7V11
 | | Factor XIa in Complex with Compound 2e | | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.472 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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4HGM
 | | Shark IgNAR Variable Domain | | Descriptor: | 1,2-ETHANEDIOL, ACETYL GROUP, Serum albumin, ... | | Authors: | Olland, A, Kovalenko, O.V, King, D, Svenson, K. | | Deposit date: | 2012-10-08 | | Release date: | 2013-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Atypical Antigen Recognition Mode of a Shark Immunoglobulin New Antigen Receptor (IgNAR) Variable Domain Characterized by Humanization and Structural Analysis.
J.Biol.Chem., 288, 2013
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7V16
 | | Factor XIa in Complex with Compound 2j | | Descriptor: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.505 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
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2B1L
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5ZI8
 | | Crystal structure of the PadR-family transcriptional regulator Rv3488 of Mycobacterium tuberculosis H37Rv in complex with cadmium ion | | Descriptor: | CADMIUM ION, Transcriptional regulator | | Authors: | Meera, K, pal, R.K, Arora, A, Biswal, B.K. | | Deposit date: | 2018-03-14 | | Release date: | 2018-10-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and functional characterization of the transcriptional regulator Rv3488 ofMycobacterium tuberculosisH37Rv.
Biochem. J., 475, 2018
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1G0L
 | | CRYSTAL STRUCTURE OF T4 LYSOZYME MUTANT T152V | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, PROTEIN (LYSOZYME) | | Authors: | Xu, J, Baase, W.A, Quillin, M.L, Matthews, B.W. | | Deposit date: | 2000-10-06 | | Release date: | 2001-05-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and thermodynamic analysis of the binding of solvent at internal sites in T4 lysozyme.
Protein Sci., 10, 2001
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4HEC
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6JYY
 | | Crystal structure of the 5-(Hydroxyethyl)-methylthiazole Kinase ThiM from Klebsiella pneumonia | | Descriptor: | Hydroxyethylthiazole kinase | | Authors: | Chen, Y, Wang, L, Shang, F, Lan, J, Liu, W, Xu, Y. | | Deposit date: | 2019-04-29 | | Release date: | 2019-06-26 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insight of the 5-(Hydroxyethyl)-methylthiazole kinase ThiM involving vitamin B1 biosynthetic pathway from the Klebsiella pneumoniae.
Biochem.Biophys.Res.Commun., 518, 2019
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