1YC0
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![BU of 1yc0 by Molmil](/molmil-images/mine/1yc0) | short form HGFA with first Kunitz domain from HAI-1 | Descriptor: | Hepatocyte growth factor activator, Kunitz-type protease inhibitor 1, PHOSPHATE ION | Authors: | Shia, S, Stamos, J, Kirchhofer, D, Fan, B, Wu, J, Corpuz, R.T, Santell, L, Lazarus, R.A, Eigenbrot, C. | Deposit date: | 2004-12-21 | Release date: | 2005-02-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Conformational lability in serine protease active sites: structures of hepatocyte growth factor activator (HGFA) alone and with the inhibitory domain from HGFA inhibitor-1B. J.Mol.Biol., 346, 2005
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1YBW
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![BU of 1ybw by Molmil](/molmil-images/mine/1ybw) | Protease domain of HGFA with no inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hepatocyte growth factor activator precursor | Authors: | Shia, S, Stamos, J, Kirchhofer, D, Fan, B, Wu, J, Corpuz, R.T, Santell, L, Lazarus, R.A, Eigenbrot, C. | Deposit date: | 2004-12-21 | Release date: | 2005-02-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Conformational lability in serine protease active sites: structures of hepatocyte growth factor activator (HGFA) alone and with the inhibitory domain from HGFA inhibitor-1B. J.Mol.Biol., 346, 2005
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2R0L
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![BU of 2r0l by Molmil](/molmil-images/mine/2r0l) | Short Form HGFA with Inhibitory Fab75 | Descriptor: | Hepatocyte growth factor activator, antibody heavy chain, Fab portion only, ... | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2007-08-20 | Release date: | 2007-12-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural insight into distinct mechanisms of protease inhibition by antibodies. Proc.Natl.Acad.Sci.Usa, 104, 2007
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3K2U
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![BU of 3k2u by Molmil](/molmil-images/mine/3k2u) | Crystal structure of HGFA in complex with the allosteric inhibitory antibody Fab40 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody, Fab fragment, ... | Authors: | Ganesan, R, Eigenbrot, C, Shia, S. | Deposit date: | 2009-09-30 | Release date: | 2009-12-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Unraveling the allosteric mechanism of serine protease inhibition by an antibody. Structure, 17, 2009
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3P0Y
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![BU of 3p0y by Molmil](/molmil-images/mine/3p0y) | anti-EGFR/HER3 Fab DL11 in complex with domain III of EGFR extracellular region | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Epidermal growth factor receptor, ... | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2010-09-29 | Release date: | 2011-10-26 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A two-in-one antibody against HER3 and EGFR has superior inhibitory activity compared with monospecific antibodies. Cancer Cell, 20, 2011
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3P0V
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![BU of 3p0v by Molmil](/molmil-images/mine/3p0v) | anti-EGFR/HER3 Fab DL11 alone | Descriptor: | CALCIUM ION, Fab DL11 heavy chain, Fab DL11 light chain | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2010-09-29 | Release date: | 2011-10-19 | Last modified: | 2012-03-21 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | A two-in-one antibody against HER3 and EGFR has superior inhibitory activity compared with monospecific antibodies. Cancer Cell, 20, 2011
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3P11
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![BU of 3p11 by Molmil](/molmil-images/mine/3p11) | |
2R0K
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![BU of 2r0k by Molmil](/molmil-images/mine/2r0k) | Protease domain of HGFA with inhibitor Fab58 | Descriptor: | Hepatocyte growth factor activator, antibody heavy chain of Fab58, Fab portion only, ... | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2007-08-20 | Release date: | 2007-12-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.51 Å) | Cite: | Structural insight into distinct mechanisms of protease inhibition by antibodies. Proc.Natl.Acad.Sci.Usa, 104, 2007
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4PP9
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![BU of 4pp9 by Molmil](/molmil-images/mine/4pp9) | |
4PPC
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![BU of 4ppc by Molmil](/molmil-images/mine/4ppc) | |
4PPB
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![BU of 4ppb by Molmil](/molmil-images/mine/4ppb) | |
4PPA
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![BU of 4ppa by Molmil](/molmil-images/mine/4ppa) | |
4K77
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![BU of 4k77 by Molmil](/molmil-images/mine/4k77) | JAK1 kinase (JH1 domain) in complex with compound 6 | Descriptor: | 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-04-16 | Release date: | 2013-10-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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5VL7
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![BU of 5vl7 by Molmil](/molmil-images/mine/5vl7) | PCSK9 complex with Fab33 | Descriptor: | Fab33 heavy chain, Fab33 light chain, Proprotein convertase subtilisin/kexin type 9 | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2017-04-25 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Discovery of a cryptic peptide-binding site on PCSK9 and design of antagonists. Nat. Struct. Mol. Biol., 24, 2017
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5WL0
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![BU of 5wl0 by Molmil](/molmil-images/mine/5wl0) | Co-crystal structure of Influenza A H3N2 PB2 (241-741) bound to VX-787 | Descriptor: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, Polymerase basic protein 2 | Authors: | Ma, X, Shia, S. | Deposit date: | 2017-07-25 | Release date: | 2017-09-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis for therapeutic inhibition of influenza A polymerase PB2 subunit. Sci Rep, 7, 2017
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2WUC
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![BU of 2wuc by Molmil](/molmil-images/mine/2wuc) | Crystal structure of HGFA in complex with the allosteric non- inhibitory antibody Fab40.deltaTrp and Ac-KQLR-chloromethylketone | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACE-KQLR-CHLOROMETHYLKETONE INHIBITOR, FAB FRAGMENT FAB40.DELTATRP HEAVY CHAIN, ... | Authors: | Ganesan, R, Eigenbrot, C, Shia, S. | Deposit date: | 2009-10-01 | Release date: | 2009-12-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Unraveling the Allosteric Mechanism of Serine Protease Inhibition by an Antibody Structure, 17, 2009
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2WUB
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![BU of 2wub by Molmil](/molmil-images/mine/2wub) | Crystal structure of HGFA in complex with the allosteric non- inhibitory antibody Fab40.deltaTrp | Descriptor: | FAB FRAGMENT FAB40.DELTATRP HEAVY CHAIN, FAB FRAGMENT FAB40.DELTATRP LIGHT CHAIN, HEPATOCYTE GROWTH FACTOR ACTIVATOR LONG CHAIN, ... | Authors: | Ganesan, R, Eigenbrot, C, Shia, S. | Deposit date: | 2009-10-01 | Release date: | 2009-12-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Unraveling the Allosteric Mechanism of Serine Protease Inhibition by an Antibody Structure, 17, 2009
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4MF1
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![BU of 4mf1 by Molmil](/molmil-images/mine/4mf1) | ITK kinase domain in complex with benzothiazole inhibitor 12b (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(1H-PYRAZOL-4-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE | Descriptor: | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide, Tyrosine-protein kinase ITK/TSK | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-08-27 | Release date: | 2013-11-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.113 Å) | Cite: | Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK). Bioorg.Med.Chem.Lett., 23, 2013
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4MF0
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![BU of 4mf0 by Molmil](/molmil-images/mine/4mf0) | ITK kinase domain in complex with benzothiazole inhibitor compound 12a (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(PYRIDIN-3-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE (12a) | Descriptor: | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide, Tyrosine-protein kinase ITK/TSK | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-08-27 | Release date: | 2013-11-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK). Bioorg.Med.Chem.Lett., 23, 2013
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4IVC
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![BU of 4ivc by Molmil](/molmil-images/mine/4ivc) | JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE | Descriptor: | (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4IVA
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![BU of 4iva by Molmil](/molmil-images/mine/4iva) | JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE | Descriptor: | Tyrosine-protein kinase JAK2, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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6P9S
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![BU of 6p9s by Molmil](/molmil-images/mine/6p9s) | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 7 | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | Authors: | Ma, X, Shia, S, Ornelas, E. | Deposit date: | 2019-06-10 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis. J.Am.Chem.Soc., 142, 2020
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6P9Q
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![BU of 6p9q by Molmil](/molmil-images/mine/6p9q) | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 2 | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | Authors: | Ma, X, Shia, S, Ornelas, E. | Deposit date: | 2019-06-10 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis. J.Am.Chem.Soc., 142, 2020
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6P9R
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![BU of 6p9r by Molmil](/molmil-images/mine/6p9r) | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 6 | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | Authors: | Ma, X, Shia, S, Ornelas, E. | Deposit date: | 2019-06-10 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis. J.Am.Chem.Soc., 142, 2020
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6P9P
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![BU of 6p9p by Molmil](/molmil-images/mine/6p9p) | E.coli LpxA in complex with Compound 1 | Descriptor: | 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, ... | Authors: | Ma, X, Shia, S, Ornelas, E. | Deposit date: | 2019-06-10 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis. J.Am.Chem.Soc., 142, 2020
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