8D6E
 
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with RP-6306 | | Descriptor: | (1P)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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8D6D
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 39 | | Descriptor: | (1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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8D6F
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with Eph receptor inhibitor / compound 41 | | Descriptor: | (1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, SULFATE ION | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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8D6C
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 28 | | Descriptor: | (1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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5WIE
 | | Crystal structure of a Kv1.2-2.1 chimera K+ channel V406W mutant in an inactivated state | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, POTASSIUM ION, ... | | Authors: | Pau, V, Zhou, Y, Ramu, Y, Xu, Y, Lu, Z. | | Deposit date: | 2017-07-19 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystal structure of an inactivated mutant mammalian voltage-gated K(+) channel.
Nat. Struct. Mol. Biol., 24, 2017
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8E23
 | | Human DNA polymerase theta in complex with allosteric inhibitor | | Descriptor: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*CP*GP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3'), DNA (5'-D(*GP*C*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*G)-3'), ... | | Authors: | Mader, P, Pau, V.P.T, Sicheri, F. | | Deposit date: | 2022-08-13 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Identification of RP-6685 , an Orally Bioavailable Compound that Inhibits the DNA Polymerase Activity of Pol theta.
J.Med.Chem., 65, 2022
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8E24
 | | Human DNA polymerase theta in complex with allosteric inhibitor | | Descriptor: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, 2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide, DNA, ... | | Authors: | Mader, P, Pau, V.P.T, Sicheri, F. | | Deposit date: | 2022-08-13 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Identification of RP-6685 , an Orally Bioavailable Compound that Inhibits the DNA Polymerase Activity of Pol theta.
J.Med.Chem., 65, 2022
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6NAN
 | | NMR structure determination of Ixolaris and Factor X interaction reveals a noncanonical mechanism of Kunitz inhibition | | Descriptor: | Ixolaris | | Authors: | De Paula, V.S, Sgourakis, N.G, Francischetti, I.M.B, Almeida, F.C.L, Monteiro, R.Q, Valente, A.P. | | Deposit date: | 2018-12-06 | | Release date: | 2019-06-12 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | NMR structure determination of Ixolaris and factor X(a) interaction reveals a noncanonical mechanism of Kunitz inhibition.
Blood, 134, 2019
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2LWL
 | | Structural Basis for the Interaction of Human β-Defensin 6 and Its Putative Chemokine Receptor CCR2 and Breast Cancer Microvesicles | | Descriptor: | Beta-defensin 106 | | Authors: | de Paula, V.S, Gomes, N.S.F, Lima, L.G, Miyamoto, C.A, Monteiro, R.Q, Almeida, F.C.L, Valente, A. | | Deposit date: | 2012-08-02 | | Release date: | 2013-08-21 | | Last modified: | 2013-11-13 | | Method: | SOLUTION NMR | | Cite: | Structural Basis for the Interaction of Human beta-Defensin 6 and Its Putative Chemokine Receptor CCR2 and Breast Cancer Microvesicles.
J.Mol.Biol., 425, 2013
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2KSK
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4A0H
 | | Structure of bifunctional DAPA aminotransferase-DTB synthetase from Arabidopsis thaliana bound to 7-keto 8-amino pelargonic acid (KAPA) | | Descriptor: | 7-KETO-8-AMINOPELARGONIC ACID, ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, L(+)-TARTARIC ACID, ... | | Authors: | Cobessi, D, Dumas, R, Pautre, V, Meinguet, C, Ferrer, J.L, Alban, C. | | Deposit date: | 2011-09-09 | | Release date: | 2012-06-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.808 Å) | | Cite: | Biochemical and Structural Characterization of the Arabidopsis Bifunctional Enzyme Dethiobiotin Synthetase-Diaminopelargonic Acid Aminotransferase: Evidence for Substrate Channeling in Biotin Synthesis.
Plant Cell, 24, 2012
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4A0G
 | | Structure of bifunctional DAPA aminotransferase-DTB synthetase from Arabidopsis thaliana in its apo form. | | Descriptor: | ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, MAGNESIUM ION, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Cobessi, D, Dumas, R, Pautre, V, Meinguet, C, Ferrer, J.L, Alban, C. | | Deposit date: | 2011-09-09 | | Release date: | 2012-06-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.502 Å) | | Cite: | Biochemical and Structural Characterization of the Arabidopsis Bifunctional Enzyme Dethiobiotin Synthetase-Diaminopelargonic Acid Aminotransferase: Evidence for Substrate Channeling in Biotin Synthesis.
Plant Cell, 24, 2012
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4A0F
 | | Structure of selenomethionine substituted bifunctional DAPA aminotransferase-dethiobiotin synthetase from Arabidopsis thaliana in its apo form. | | Descriptor: | ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | | Authors: | Cobessi, D, Dumas, R, Pautre, V, Meinguet, C, Ferrer, J.L, Alban, C. | | Deposit date: | 2011-09-09 | | Release date: | 2012-06-13 | | Method: | X-RAY DIFFRACTION (2.714 Å) | | Cite: | Biochemical and Structural Characterization of the Arabidopsis Bifunctional Enzyme Dethiobiotin Synthetase-Diaminopelargonic Acid Aminotransferase: Evidence for Substrate Channeling in Biotin Synthesis.
Plant Cell, 24, 2012
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4A0R
 | | Structure of bifunctional DAPA aminotransferase-DTB synthetase from Arabidopsis thaliana bound to dethiobiotin (DTB). | | Descriptor: | 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID, ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, L(+)-TARTARIC ACID, ... | | Authors: | Cobessi, D, Dumas, R, Pautre, V, Meinguet, C, Ferrer, J.L, Alban, C. | | Deposit date: | 2011-09-12 | | Release date: | 2012-06-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Biochemical and Structural Characterization of the Arabidopsis Bifunctional Enzyme Dethiobiotin Synthetase-Diaminopelargonic Acid Aminotransferase: Evidence for Substrate Channeling in Biotin Synthesis.
Plant Cell, 24, 2012
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4GVU
 | | Lyngbyastatin 7-Porcine Pancreatic Elastase Co-crystal Structure | | Descriptor: | CALCIUM ION, Chymotrypsin-like elastase family member 1, Lyngbyastatin 7, ... | | Authors: | Salvador, L.A, Taori, K, Biggs, J.S, Jakoncic, J, Ostrov, D, Paul, V.J, Luesch, H. | | Deposit date: | 2012-08-31 | | Release date: | 2013-02-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Potent elastase inhibitors from cyanobacteria: structural basis and mechanisms mediating cytoprotective and anti-inflammatory effects in bronchial epithelial cells.
J.Med.Chem., 56, 2013
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4HCT
 | | Crystal structure of ITK in complex with compound 52 | | Descriptor: | 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Zapf, C.W, Gerstenberger, B.S, Xing, L, Limburg, D.C, Anderson, D.R, Caspers, N, Han, S, Aulabaugh, A, Kurumbail, R, Shakya, S, Li, X, Spaulding, V, Czerwinski, R.M, Seth, N, Medley, Q.G. | | Deposit date: | 2012-10-01 | | Release date: | 2012-11-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
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