5M7M
 
 | | Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity | | Descriptor: | CHLORIDE ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, IODIDE ION, ... | | Authors: | Wolhkoning, A, Fleury, D, Leonard, P, Triballeau, N, Mollat, P, Vercheval, L. | | Deposit date: | 2016-10-28 | | Release date: | 2017-08-30 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery, Structure-Activity Relationship, and Binding Mode of an Imidazo[1,2-a]pyridine Series of Autotaxin Inhibitors.
J. Med. Chem., 60, 2017
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6I2U
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3DPE
 | | Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor | | Descriptor: | CALCIUM ION, N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide, Neutrophil collagenase, ... | | Authors: | Pochetti, G, Montanari, R, Mazza, F. | | Deposit date: | 2008-07-08 | | Release date: | 2009-03-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8)
J.Med.Chem., 52, 2009
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1FYS
 | | Ribonuclease T1 V16C mutant | | Descriptor: | CALCIUM ION, GUANOSINE-2'-MONOPHOSPHATE, GUANYL-SPECIFIC RIBONUCLEASE T1 | | Authors: | De Vos, S, Loris, R, Steyaert, J. | | Deposit date: | 2000-10-03 | | Release date: | 2000-10-25 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Hydrophobic core manipulations in ribonuclease T1.
Biochemistry, 40, 2001
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3DPF
 | | Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor | | Descriptor: | ACETOHYDROXAMIC ACID, CALCIUM ION, N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide, ... | | Authors: | Pochetti, G, Montanari, R, Mazza, F. | | Deposit date: | 2008-07-08 | | Release date: | 2009-03-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8)
J.Med.Chem., 52, 2009
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1FZU
 | | RNAse T1 V78A mutant | | Descriptor: | CALCIUM ION, GUANOSINE-2'-MONOPHOSPHATE, GUANYL-SPECIFIC RIBONUCLEASE T1 | | Authors: | De Vos, S, Loris, R, Steyaert, J. | | Deposit date: | 2000-10-04 | | Release date: | 2000-10-25 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Hydrophobic core manipulations in ribonuclease T1.
Biochemistry, 40, 2001
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1G02
 | | Ribonuclease T1 V16S mutant | | Descriptor: | CALCIUM ION, GUANOSINE-2'-MONOPHOSPHATE, GUANYL-SPECIFIC RIBONUCLEASE T1 | | Authors: | De Vos, S, Loris, R, Steyaert, J. | | Deposit date: | 2000-10-05 | | Release date: | 2000-10-25 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Hydrophobic core manipulations in ribonuclease T1.
Biochemistry, 40, 2001
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3IQU
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3IQJ
 | | Crystal Structure of human 14-3-3 sigma in Complex with Raf1 peptide (10mer) | | Descriptor: | 10-mer peptide from RAF proto-oncogene serine/threonine-protein kinase, 14-3-3 protein sigma, CHLORIDE ION, ... | | Authors: | Ottmann, C, Weyand, M. | | Deposit date: | 2009-08-20 | | Release date: | 2010-09-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Impaired binding of 14-3-3 to C-RAF in Noonan syndrome suggests new approaches in diseases with increased Ras signaling.
Mol.Cell.Biol., 30, 2010
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3DNG
 | | Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor | | Descriptor: | (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide, CALCIUM ION, Neutrophil collagenase, ... | | Authors: | Pochetti, G, Montanari, R, Mazza, F. | | Deposit date: | 2008-07-02 | | Release date: | 2009-03-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8)
J.Med.Chem., 52, 2009
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3IQV
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6NY1
 | | CasX-gRNA-DNA(30bp) State II | | Descriptor: | CasX, DNA Non-target strand, DNA target strand, ... | | Authors: | Liu, J.J, Orlova, N, Nogales, E, Doudna, J.A. | | Deposit date: | 2019-02-10 | | Release date: | 2019-02-27 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | CasX enzymes comprise a distinct family of RNA-guided genome editors.
Nature, 566, 2019
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6WJ5
 | | Structure of human TRPA1 in complex with inhibitor GDC-0334 | | Descriptor: | (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide, Transient receptor potential cation channel subfamily A member 1 | | Authors: | Rohou, A, Rouge, L, Arthur, C.P, Volgraf, M, Chen, H. | | Deposit date: | 2020-04-11 | | Release date: | 2021-02-17 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | A TRPA1 inhibitor suppresses neurogenic inflammation and airway contraction for asthma treatment.
J.Exp.Med., 218, 2021
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6EPO
 | | RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F3 | | Descriptor: | 3-(4-chlorophenyl)propan-1-amine, GLYCEROL, GTPase KRas, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-10-12 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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1IAG
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2XWY
 | | Structure of MK-3281, a Potent Non-Nucleoside Finger-Loop Inhibitor, in complex with the Hepatitis C Virus NS5B Polymerase | | Descriptor: | (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid, MANGANESE (II) ION, RNA-DIRECTED RNA POLYMERASE | | Authors: | Di Marco, S, Baiocco, P. | | Deposit date: | 2010-11-06 | | Release date: | 2010-12-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Discovery of (7R)-14-Cyclohexyl-7-{[2-(Dimethylamino)Ethyl] (Methyl)Amino}-7,8-Dihydro-6H-Indolo[1,2-E][1,5] Benzoxazocine -11-Carboxylic Acid (Mk-3281), a Potent and Orally Bioavailable Finger-Loop Inhibitor of the Hepatitis C Virus Ns5B Polymerase
J.Med.Chem., 54, 2011
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4NV0
 | | Crystal structure of cytosolic 5'-nucleotidase IIIB (cN-IIIB) bound to 7-methylguanosine | | Descriptor: | 7-METHYLGUANOSINE, 7-methylguanosine phosphate-specific 5'-nucleotidase, MAGNESIUM ION, ... | | Authors: | Monecke, T, Neumann, P, Ficner, R. | | Deposit date: | 2013-12-04 | | Release date: | 2014-03-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structures of the Novel Cytosolic 5'-Nucleotidase IIIB Explain Its Preference for m7GMP
Plos One, 9, 2014
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2WET
 | | Crystal structure of tryptophan 5-halogenase (PyrH) complex with FAD (tryptophan) | | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, ... | | Authors: | De Laurentis, W, Zhu, X, Naismith, J.H. | | Deposit date: | 2009-04-01 | | Release date: | 2009-04-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Insights in the Regioselectivity in the Enzymatic Chlorination of Tryptophan.
J.Mol.Biol., 391, 2009
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2WES
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4NWI
 | | Crystal structure of cytosolic 5'-nucleotidase IIIB (cN-IIIB) bound to cytidine | | Descriptor: | 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, 7-methylguanosine phosphate-specific 5'-nucleotidase, CHLORIDE ION, ... | | Authors: | Monecke, T, Neumann, P, Ficner, R. | | Deposit date: | 2013-12-06 | | Release date: | 2014-03-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structures of the Novel Cytosolic 5'-Nucleotidase IIIB Explain Its Preference for m7GMP
Plos One, 9, 2014
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4Z1V
 | | Structure of Factor Inhibiting HIF (FIH) in complex with Fe, NO, and NOG | | Descriptor: | DI(HYDROXYETHYL)ETHER, FE (III) ION, Hypoxia-inducible factor 1-alpha inhibitor, ... | | Authors: | Taabazuing, C.Y, Garman, S.C, Knapp, M.J. | | Deposit date: | 2015-03-27 | | Release date: | 2016-01-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Substrate Promotes Productive Gas Binding in the alpha-Ketoglutarate-Dependent Oxygenase FIH.
Biochemistry, 55, 2016
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4Z2W
 | | Factor Inhibiting HIF in Complex with Fe, and Alpha-Ketoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, DI(HYDROXYETHYL)ETHER, FE (III) ION, ... | | Authors: | Taabazuing, C.Y, Garman, S.C, Knapp, M.J. | | Deposit date: | 2015-03-30 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Substrate Promotes Productive Gas Binding in the alpha-Ketoglutarate-Dependent Oxygenase FIH.
Biochemistry, 55, 2016
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6EPM
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F1 | | Descriptor: | (1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine, GLYCEROL, GTPase KRas, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-10-12 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPP
 | | RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F4 | | Descriptor: | GLYCEROL, GTPase KRas, Son of sevenless homolog 1, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-10-12 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPN
 | | Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F2 | | Descriptor: | 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-10-12 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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