4KB8
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4KBA
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![BU of 4kba by Molmil](/molmil-images/mine/4kba) | CK1d in complex with 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine inhibitor | Descriptor: | 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine, Casein kinase I isoform delta, SULFATE ION | Authors: | Liu, S. | Deposit date: | 2013-04-23 | Release date: | 2013-09-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Ligand-protein interactions of selective casein kinase 1 delta inhibitors. J.Med.Chem., 56, 2013
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4KBK
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3LCD
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![BU of 3lcd by Molmil](/molmil-images/mine/3lcd) | Inhibitor Bound to A DFG-In structure of the Kinase Domain of CSF-1R | Descriptor: | Macrophage colony-stimulating factor 1 receptor, N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-diamine, SULFATE ION | Authors: | Kamtekar, S, Day, J.E, Reitz, B.A, Mathis, K.J, Meyers, M.J. | Deposit date: | 2010-01-10 | Release date: | 2010-03-02 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode Bioorg.Med.Chem.Lett., 20, 2010
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7Z74
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![BU of 7z74 by Molmil](/molmil-images/mine/7z74) | PI3KC2a core in complex with PITCOIN2 | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, ~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | Deposit date: | 2022-03-15 | Release date: | 2022-08-31 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha. Nat.Chem.Biol., 19, 2023
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7Z75
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![BU of 7z75 by Molmil](/molmil-images/mine/7z75) | PI3KC2a core in complex with PITCOIN3 | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, SULFATE ION, ... | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | Deposit date: | 2022-03-15 | Release date: | 2022-08-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha. Nat.Chem.Biol., 19, 2023
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3LCO
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![BU of 3lco by Molmil](/molmil-images/mine/3lco) | Inhibitor Bound to A DFG-Out structure of the Kinase Domain of CSF-1R | Descriptor: | 3-({4-methoxy-5-[(4-methoxybenzyl)oxy]pyridin-2-yl}methoxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine, Macrophage colony-stimulating factor 1 receptor | Authors: | Kamtekar, S, Day, J.E, Reitz, B.A, Mathis, K.J, Meyers, M.J. | Deposit date: | 2010-01-11 | Release date: | 2010-09-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode. Bioorg.Med.Chem.Lett., 20, 2010
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7ZSO
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![BU of 7zso by Molmil](/molmil-images/mine/7zso) | human purine nucleoside phosphorylase in complex with JS-554 | Descriptor: | GLYCEROL, Purine nucleoside phosphorylase, SODIUM ION, ... | Authors: | Djukic, S, Pachl, P, Rezacova, P. | Deposit date: | 2022-05-07 | Release date: | 2023-05-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors. J.Med.Chem., 66, 2023
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7ZSL
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![BU of 7zsl by Molmil](/molmil-images/mine/7zsl) | human purine nucleoside phosphorylase in complex with JS-196 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Purine nucleoside phosphorylase, ... | Authors: | Djukic, S, Pachl, P, Rezacova, P. | Deposit date: | 2022-05-07 | Release date: | 2023-05-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors. J.Med.Chem., 66, 2023
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7ZSM
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![BU of 7zsm by Molmil](/molmil-images/mine/7zsm) | human purine nucleoside phosphorylase in complex with JS-375 | Descriptor: | CHLORIDE ION, Purine nucleoside phosphorylase, SULFATE ION, ... | Authors: | Djukic, S, Pachl, P, Rezacova, P. | Deposit date: | 2022-05-07 | Release date: | 2023-05-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors. J.Med.Chem., 66, 2023
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7ZSQ
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![BU of 7zsq by Molmil](/molmil-images/mine/7zsq) | human purine nucleoside phosphorylase in complex with JS-555 | Descriptor: | 1,2-ETHANEDIOL, 6-tungstotellurate(VI), DI(HYDROXYETHYL)ETHER, ... | Authors: | Djukic, S, Pachl, P, Rezacova, P. | Deposit date: | 2022-05-08 | Release date: | 2023-05-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors. J.Med.Chem., 66, 2023
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7ZSR
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![BU of 7zsr by Molmil](/molmil-images/mine/7zsr) | purine nucleoside phosphorylase in complex with JS-379 | Descriptor: | ACETATE ION, Purine nucleoside phosphorylase, [(~{E})-2-[5-bromanyl-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid | Authors: | Djukic, S, Pachl, P, Rezacova, P. | Deposit date: | 2022-05-08 | Release date: | 2023-05-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors. J.Med.Chem., 66, 2023
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7ZSN
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![BU of 7zsn by Molmil](/molmil-images/mine/7zsn) | human purine nucleoside phosphorylase in complex with JS-379 | Descriptor: | 6-tungstotellurate(VI), Purine nucleoside phosphorylase, SULFATE ION, ... | Authors: | Djukic, S, Pachl, P, Rezacova, P. | Deposit date: | 2022-05-07 | Release date: | 2023-05-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors. J.Med.Chem., 66, 2023
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7ZSP
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![BU of 7zsp by Molmil](/molmil-images/mine/7zsp) | human purine nucleoside phosphorylase in complex with JS-555 | Descriptor: | 6-tungstotellurate(VI), Purine nucleoside phosphorylase, SODIUM ION, ... | Authors: | Djukic, S, Pachl, P, Rezacova, P. | Deposit date: | 2022-05-08 | Release date: | 2023-05-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors. J.Med.Chem., 66, 2023
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8A9I
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![BU of 8a9i by Molmil](/molmil-images/mine/8a9i) | PI3KC2a core in complex with PITCOIN1 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(1,3-thiazol-2-yl)ethanamide, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, ... | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | Deposit date: | 2022-06-28 | Release date: | 2022-08-31 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha. Nat.Chem.Biol., 19, 2023
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2OZN
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![BU of 2ozn by Molmil](/molmil-images/mine/2ozn) | The Cohesin-Dockerin Complex of NagJ and NagH from Clostridium perfringens | Descriptor: | CALCIUM ION, CHLORIDE ION, Hyalurononglucosaminidase, ... | Authors: | Adams, J.J, Boraston, A, Smith, S.P. | Deposit date: | 2007-02-26 | Release date: | 2008-05-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural basis of Clostridium perfringens toxin complex formation. Proc.Natl.Acad.Sci.Usa, 105, 2008
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2LTJ
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![BU of 2ltj by Molmil](/molmil-images/mine/2ltj) | Conformational analysis of StrH, the surface-attached exo- beta-D-N-acetylglucosaminidase from Streptococcus pneumoniae | Descriptor: | Beta-N-acetylhexosaminidase | Authors: | Pluvinage, B, Chitayat, S, Ficko-Blean, E, Abbott, D, Kunjachen, J, Grondin, J, Spencer, H, Smith, S, Boraston, A. | Deposit date: | 2012-05-28 | Release date: | 2012-11-28 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Conformational analysis of StrH, the surface-attached exo-beta-D-N-acetylglucosaminidase from Streptococcus pneumoniae. J.Mol.Biol., 425, 2013
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4ESR
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![BU of 4esr by Molmil](/molmil-images/mine/4esr) | Molecular and Structural Characterization of the SH3 Domain of AHI-1 in Regulation of Cellular Resistance of BCR-ABL+ Chronic Myeloid Leukemia Cells to Tyrosine Kinase Inhibitors | Descriptor: | DI(HYDROXYETHYL)ETHER, Jouberin | Authors: | Van Petegem, X.F, Liu, P.X, Lobo, P, Jiang, X. | Deposit date: | 2012-04-23 | Release date: | 2012-06-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Molecular and structural characterization of the SH3 domain of AHI-1 in regulation of cellular resistance of BCR-ABL(+) chronic myeloid leukemia cells to tyrosine kinase inhibitors. Proteomics, 12, 2012
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3SJT
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![BU of 3sjt by Molmil](/molmil-images/mine/3sjt) | Crystal structure of human arginase I in complex with the inhibitor Me-ABH, Resolution 1.60 A, twinned structure | Descriptor: | Arginase-1, MANGANESE (II) ION, [(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate | Authors: | Di Costanzo, L, Christianson, D.W. | Deposit date: | 2011-06-21 | Release date: | 2011-07-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.597 Å) | Cite: | Binding of alpha , alpha-disubstituted amino acids to arginase suggests new avenues for inhibitor design. J.Med.Chem., 54, 2011
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2WVN
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![BU of 2wvn by Molmil](/molmil-images/mine/2wvn) | Structure of the HET-s N-terminal domain | Descriptor: | SMALL S PROTEIN | Authors: | Greenwald, J, Buhtz, C, Ritter, C, Kwiatkowski, W, Choe, S, Saupe, S.J, Riek, R. | Deposit date: | 2009-10-19 | Release date: | 2010-07-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | The Mechanism of Prion Inhibition by Het-S. Mol.Cell, 38, 2010
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2WVQ
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![BU of 2wvq by Molmil](/molmil-images/mine/2wvq) | Structure of the HET-s N-terminal domain. Mutant D23A, P33H | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, SMALL S PROTEIN | Authors: | Greenwald, J, Buhtz, C, Ritter, C, Kwiatkowski, W, Choe, S, Saupe, S.J, Riek, R. | Deposit date: | 2009-10-19 | Release date: | 2010-07-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The mechanism of prion inhibition by HET-S. Mol. Cell, 38, 2010
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2WVO
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![BU of 2wvo by Molmil](/molmil-images/mine/2wvo) | Structure of the HET-S N-terminal domain | Descriptor: | CHLORIDE ION, SMALL S PROTEIN | Authors: | Greenwald, J, Buhtz, C, Ritter, C, Kwiatkowski, W, Choe, S, Saupe, S.J, Riek, R. | Deposit date: | 2009-10-19 | Release date: | 2010-07-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Mechanism of Prion Inhibition by Het-S. Mol.Cell, 38, 2010
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