7XGO
 
 | | Human renin in complex with compound2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, UNKNOWN LIGAND | | Authors: | Kashima, A. | | Deposit date: | 2022-04-05 | | Release date: | 2022-08-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Novel 2-Carbamoyl Morpholine Derivatives as Highly Potent and Orally Active Direct Renin Inhibitors.
Acs Med.Chem.Lett., 13, 2022
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7NIP
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4ZIY
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5VRL
 | | CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. | | Descriptor: | (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine, Enoyl-[acyl-carrier-protein] reductase [NADH] | | Authors: | Abendroth, J, Edwards, T.E, Lorimer, D. | | Deposit date: | 2017-05-11 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1, 2018
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7XGK
 | | Human renin in complex with compound1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, UNKNOWN LIGAND | | Authors: | Kashima, A. | | Deposit date: | 2022-04-05 | | Release date: | 2022-08-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Novel 2-Carbamoyl Morpholine Derivatives as Highly Potent and Orally Active Direct Renin Inhibitors.
Acs Med.Chem.Lett., 13, 2022
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7NBM
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the bisubstrate-like inhibitor (33) | | Descriptor: | (E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one, Nicotinamide N-methyltransferase | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2021-01-27 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.691 Å) | | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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7NBQ
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (4) | | Descriptor: | 2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2021-01-27 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.479 Å) | | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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7XGP
 | | Human renin in complex with compound3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, UNKNOWN LIGAND | | Authors: | Kashima, A. | | Deposit date: | 2022-04-05 | | Release date: | 2022-09-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of SPH3127: A Novel, Highly Potent, and Orally Active Direct Renin Inhibitor.
J.Med.Chem., 65, 2022
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4ZM4
 | | Complex structure of PctV K276R mutant with PMP and 3-dehydroshkimate | | Descriptor: | (3E,4R,5R)-4,5-dihydroxy-3-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}cyclohex-1-ene-1-carboxylic acid, Aminotransferase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Hirayama, A, Miyanaga, A, Kudo, F, Eguchi, T. | | Deposit date: | 2015-05-02 | | Release date: | 2015-10-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Mechanism-Based Trapping of the Quinonoid Intermediate by Using the K276R Mutant of PLP-Dependent 3-Aminobenzoate Synthase PctV in the Biosynthesis of Pactamycin.
Chembiochem, 16, 2015
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7NBJ
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5VPR
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5VDA
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-101, a MK1775 analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-{6-[(1S)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of Wee family kinase inhibition by small molecules
to be published
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7NM9
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-110 | | Descriptor: | 14-3-3 protein sigma, 6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-02-23 | | Release date: | 2021-06-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7NK5
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-124 | | Descriptor: | 1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine, 14-3-3 protein sigma, CALCIUM ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-02-17 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7NLE
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-118 | | Descriptor: | 14-3-3 protein sigma, 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-02-22 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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5VED
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7NM1
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-126 | | Descriptor: | 14-3-3 protein sigma, 4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde, CALCIUM ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-02-23 | | Release date: | 2021-06-09 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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5VG9
 | | Structure of the eukaryotic intramembrane Ras methyltransferase ICMT (isoprenylcysteine carboxyl methyltransferase) without a monobody | | Descriptor: | Protein-S-isoprenylcysteine O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Long, S.B, Diver, M.M, Pedi, L, Koide, A, Koide, S. | | Deposit date: | 2017-04-10 | | Release date: | 2018-01-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Atomic structure of the eukaryotic intramembrane RAS methyltransferase ICMT.
Nature, 553, 2018
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5VGP
 | | Fc fragment of human IgG1 antibody, from NIST mAb | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Human Fc fragment with G1F/G0F glycan, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Gallagher, D.T, Galvin, C.V, Karageorgos, I, Marino, J.P. | | Deposit date: | 2017-04-11 | | Release date: | 2018-04-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.116 Å) | | Cite: | Structure of the Fc fragment of the NIST reference antibody RM8671.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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7NJ9
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-133 | | Descriptor: | 14-3-3 protein sigma, 4-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)benzaldehyde, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-02-16 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7NJB
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-132 | | Descriptor: | 14-3-3 protein sigma, 4-piperidin-1-ylsulfonylbenzaldehyde, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-02-16 | | Release date: | 2021-06-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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5VHT
 | | E. coli chorismate mutase with orthogonal interface containing p-benzoyl phenylalanine | | Descriptor: | Chorismate Mutase | | Authors: | Koh, M, Nasertorabi, F, Han, G.W, Stevens, R.C, Shultz, P.G. | | Deposit date: | 2017-04-13 | | Release date: | 2017-05-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Generation of an Orthogonal Protein-Protein Interface with a Noncanonical Amino Acid.
J. Am. Chem. Soc., 139, 2017
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7NK3
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-128 | | Descriptor: | 14-3-3 protein sigma, 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline, CALCIUM ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-02-17 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7NLA
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4Z53
 | | Quinolone(Trovafloxacin)-DNA cleavage complex of topoisomerase IV from S. pneumoniae | | Descriptor: | DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A, E-site DNA, MAGNESIUM ION, ... | | Authors: | Laponogov, I, Veselkov, D.A, Pan, X.-S, Selvarajah, J, Crevel, I.M.-T, Fisher, L.M, Sanderson, M.R. | | Deposit date: | 2015-04-02 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.26 Å) | | Cite: | Structural studies of the drug-stabilized cleavage complexes of topoisomerase IV and gyrase from Streptococcus pneumoniae
To Be Published
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