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6N4T
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BU of 6n4t by Molmil
Crystal structure of Matriptase1 in complex with a peptidomimetic benzothiazole
Descriptor: ETHANOL, GLUTATHIONE, MAGNESIUM ION, ...
Authors:Campobasso, N.
Deposit date:2018-11-20
Release date:2019-10-02
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.945 Å)
Cite:Discovery and Development of TMPRSS6 Inhibitors Modulating Hepcidin Levels in Human Hepatocytes.
Cell Chem Biol, 26, 2019
5CZX
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BU of 5czx by Molmil
Crystal structure of Notch3 NRR in complex with 20358 Fab
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 20358 Fab heavy chain, ...
Authors:Hu, T, Fryer, C, Chopra, R, Clark, K.
Deposit date:2015-08-01
Release date:2016-06-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Characterization of activating mutations of NOTCH3 in T-cell acute lymphoblastic leukemia and anti-leukemic activity of NOTCH3 inhibitory antibodies.
Oncogene, 35, 2016
5WJ7
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BU of 5wj7 by Molmil
Crystal Structure of Amino Acids 1733-1797 of Human Beta Cardiac Myosin Fused to Xrcc4
Descriptor: DNA repair protein XRCC4,Myosin-7
Authors:Andreas, M.P, Ajay, G, Gellings, J, Rayment, I.
Deposit date:2017-07-21
Release date:2017-08-09
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Design considerations in coiled-coil fusion constructs for the structural determination of a problematic region of the human cardiac myosin rod.
J. Struct. Biol., 200, 2017
5CZV
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BU of 5czv by Molmil
Crystal structure of Notch3 NRR in complex with 20350 Fab
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Fab 20350 heavy chain, ...
Authors:Hu, T, Fryer, C, Chopra, R, Clark, K.
Deposit date:2015-08-01
Release date:2016-06-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.19 Å)
Cite:Characterization of activating mutations of NOTCH3 in T-cell acute lymphoblastic leukemia and anti-leukemic activity of NOTCH3 inhibitory antibodies.
Oncogene, 35, 2016
8EST
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BU of 8est by Molmil
REACTION OF PORCINE PANCREATIC ELASTASE WITH 7-SUBSTITUTED 3-ALKOXY-4-CHLOROISOCOUMARINS: DESIGN OF POTENT INHIBITORS USING THE CRYSTAL STRUCTURE OF THE COMPLEX FORMED WITH 4-CHLORO-3-ETHOXY-7-GUANIDINO-ISOCOUMARIN
Descriptor: CALCIUM ION, ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE, PORCINE PANCREATIC ELASTASE, ...
Authors:Radhakrishnan, R, Powers, J.C, Meyerjunior, E.F.
Deposit date:1990-02-21
Release date:1992-10-15
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Reaction of porcine pancreatic elastase with 7-substituted 3-alkoxy-4-chloroisocoumarins: design of potent inhibitors using the crystal structure of the complex formed with 4-chloro-3-ethoxy-7-guanidinoisocoumarin.
Biochemistry, 29, 1990
6NUJ
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BU of 6nuj by Molmil
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor BI-224436
Descriptor: (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid, Integrase
Authors:Lindenberger, J.J, Kvaratskhelia, M.
Deposit date:2019-02-01
Release date:2019-12-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.100027 Å)
Cite:HIV-1 integrase tetramers are the antiviral target of pyridine-based allosteric integrase inhibitors.
Elife, 8, 2019
4ZG6
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BU of 4zg6 by Molmil
Structural basis for inhibition of human autotaxin by four novel compounds
Descriptor: 4-{(Z)-2-[6-chloro-1-(4-fluorobenzyl)-1H-indol-3-yl]-1-cyanoethenyl}benzoic acid, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ...
Authors:Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F.
Deposit date:2015-04-22
Release date:2015-10-14
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding.
Mol.Pharmacol., 88, 2015
4YXY
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BU of 4yxy by Molmil
Computationally designed left-handed alpha/alpha toroid with 9 repeats; two linked rings of 12 repeats each structure
Descriptor: dTor_9x31L
Authors:Doyle, L, Stoddard, B.L, Bradley, P.
Deposit date:2015-03-23
Release date:2015-12-16
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.203 Å)
Cite:Rational design of alpha-helical tandem repeat proteins with closed architectures.
Nature, 528, 2015
5WLQ
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BU of 5wlq by Molmil
Crystal Structure of Amino Acids 1677-1755 of Human Beta Cardiac Myosin Fused to Gp7 and Eb1
Descriptor: Capsid assembly scaffolding protein,Myosin-7,Microtubule-associated protein RP/EB family member 1, SULFATE ION, trimethylamine oxide
Authors:Andreas, M.P, Ajay, G, Gellings, J, Rayment, I.
Deposit date:2017-07-27
Release date:2017-08-09
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.104 Å)
Cite:Design considerations in coiled-coil fusion constructs for the structural determination of a problematic region of the human cardiac myosin rod.
J. Struct. Biol., 200, 2017
5WME
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BU of 5wme by Molmil
Crystal Structure of Amino Acids 1729-1786 of Human Beta Cardiac Myosin Fused to Gp7 as Anti-Parallel Four-Helix Bundle
Descriptor: Capsid assembly scaffolding protein,Myosin-7
Authors:Andreas, M.P, Ajay, G, Gellings, J, Rayment, I.
Deposit date:2017-07-28
Release date:2017-08-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design considerations in coiled-coil fusion constructs for the structural determination of a problematic region of the human cardiac myosin rod.
J. Struct. Biol., 200, 2017
5WJB
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BU of 5wjb by Molmil
Crystal Structure of Amino Acids 1733-1797 of Human Beta Cardiac Myosin Fused to Gp7
Descriptor: Capsid assembly scaffolding protein,Myosin-7
Authors:Andreas, M.P, Ajay, G, Gellings, J, Rayment, I.
Deposit date:2017-07-21
Release date:2017-08-09
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.905 Å)
Cite:Design considerations in coiled-coil fusion constructs for the structural determination of a problematic region of the human cardiac myosin rod.
J. Struct. Biol., 200, 2017
5WLZ
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BU of 5wlz by Molmil
Crystal Structure of Amino Acids 1677-1758 of Human Beta Cardiac Myosin Fused to Xrcc4
Descriptor: DNA repair protein XRCC4,Myosin-7
Authors:Andreas, M.P, Ajay, G, Gellings, J, Rayment, I.
Deposit date:2017-07-28
Release date:2017-08-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Design considerations in coiled-coil fusion constructs for the structural determination of a problematic region of the human cardiac myosin rod.
J. Struct. Biol., 200, 2017
4YXZ
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BU of 4yxz by Molmil
Computationally designed left-handed alpha/alpha toroid with 9 repeats
Descriptor: dTor_9x31L
Authors:Doyle, L, Stoddard, B.L, Bradley, P.
Deposit date:2015-03-23
Release date:2015-12-16
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.496 Å)
Cite:Rational design of alpha-helical tandem repeat proteins with closed architectures.
Nature, 528, 2015
4YYE
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BU of 4yye by Molmil
Crystal structure of the yeast mitochondrial threonyl-tRNA synthetase (MST1) in complex with the canonical tRNAThr and threonyl sulfamoyl adenylate
Descriptor: 5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE, SULFATE ION, Threonine--tRNA ligase, ...
Authors:Holman, K.M, Simonovic, M.
Deposit date:2015-03-23
Release date:2016-01-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.301 Å)
Cite:The crystal structure of yeast mitochondrial ThrRS in complex with the canonical threonine tRNA.
Nucleic Acids Res., 44, 2016
4ZG9
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BU of 4zg9 by Molmil
Structural basis for inhibition of human autotaxin by four novel compounds
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(11aS)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]propanoic acid, ...
Authors:Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F.
Deposit date:2015-04-22
Release date:2015-10-14
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding.
Mol.Pharmacol., 88, 2015
4ZGA
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BU of 4zga by Molmil
Structural basis for inhibition of human autotaxin by four novel compounds
Descriptor: (11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F.
Deposit date:2015-04-22
Release date:2015-10-14
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding.
Mol.Pharmacol., 88, 2015
4ZG7
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BU of 4zg7 by Molmil
Structural basis for inhibition of human autotaxin by four novel compounds
Descriptor: (2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclopropane-1,3'-indol]-1'(2'H)-yl)ethyl]-1H-indol-3-yl}sulfanyl)-2-fluorobenzoic acid, ...
Authors:Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F.
Deposit date:2015-04-22
Release date:2015-10-14
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding.
Mol.Pharmacol., 88, 2015
8FGX
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BU of 8fgx by Molmil
Cryo-EM structure of the STAR-0215 Fab in complex with active human plasma kallikrein
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Plasma kallikrein light chain, STAR-0215 Heavy chain, ...
Authors:Fuller, J.R, Biris, N, Bista, P.
Deposit date:2022-12-13
Release date:2023-09-06
Last modified:2023-10-25
Method:ELECTRON MICROSCOPY (2.62 Å)
Cite:STAR-0215 is a Novel, Long-Acting Monoclonal Antibody Inhibitor of Plasma Kallikrein for the Potential Treatment of Hereditary Angioedema.
J.Pharmacol.Exp.Ther., 387, 2023
1S1X
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BU of 1s1x by Molmil
Crystal structure of V108I mutant HIV-1 reverse transcriptase in complex with nevirapine
Descriptor: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, Reverse transcriptase
Authors:Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K.
Deposit date:2004-01-07
Release date:2004-06-29
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
8DK7
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BU of 8dk7 by Molmil
Crystal structure of theophylline aptamer soaked with TAL2
Descriptor: FAB heavy chain, FAB light chain, RNA (34-MER)
Authors:Menichelli, E, Spraggon, G.
Deposit date:2022-07-04
Release date:2022-11-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Discovery of small molecules that target a tertiary-structured RNA.
Proc.Natl.Acad.Sci.USA, 119, 2022
8D2B
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BU of 8d2b by Molmil
Crystal structure of theophylline aptamer in complex with TAL2
Descriptor: 6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol, MAGNESIUM ION, RNA (33-MER), ...
Authors:Menichelli, E, Spraggon, G.
Deposit date:2022-05-28
Release date:2022-11-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Discovery of small molecules that target a tertiary-structured RNA.
Proc.Natl.Acad.Sci.USA, 119, 2022
8D28
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BU of 8d28 by Molmil
Crystal structure of theophylline aptamer in complex with theophylline
Descriptor: MAGNESIUM ION, RNA (33-MER), SODIUM ION, ...
Authors:Menichelli, E, Spraggon, G.
Deposit date:2022-05-28
Release date:2022-11-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Discovery of small molecules that target a tertiary-structured RNA.
Proc.Natl.Acad.Sci.USA, 119, 2022
8D2A
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BU of 8d2a by Molmil
Crystal structure of theophylline aptamer in complex with TAL3
Descriptor: 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol, MAGNESIUM ION, RNA (33-MER), ...
Authors:Menichelli, E, Spraggon, G.
Deposit date:2022-05-28
Release date:2022-11-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Discovery of small molecules that target a tertiary-structured RNA.
Proc.Natl.Acad.Sci.USA, 119, 2022
8D5O
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BU of 8d5o by Molmil
Crystal structure of theophylline aptamer in complex with TAL4
Descriptor: 4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol, RNA (33-MER)
Authors:Menichelli, E, Spraggon, G.
Deposit date:2022-06-05
Release date:2022-11-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of small molecules that target a tertiary-structured RNA.
Proc.Natl.Acad.Sci.USA, 119, 2022
8D5L
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BU of 8d5l by Molmil
Crystal structure of theophylline aptamer in complex with TAL1
Descriptor: 4-amino-8-methylpteridine-2,7(1H,8H)-dione, CALCIUM ION, MAGNESIUM ION, ...
Authors:Menichelli, E, Spraggon, G.
Deposit date:2022-06-05
Release date:2022-11-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Discovery of small molecules that target a tertiary-structured RNA.
Proc.Natl.Acad.Sci.USA, 119, 2022

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