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5YU9
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BU of 5yu9 by Molmil
Crystal structure of EGFR 696-1022 T790M in complex with Ibrutinib
Descriptor: 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, CHLORIDE ION, Epidermal growth factor receptor
Authors:Yan, X.E, Yun, C.H.
Deposit date:2017-11-21
Release date:2017-12-27
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Ibrutinib targets mutant-EGFR kinase with a distinct binding conformation.
Oncotarget, 7, 2016
5GNK
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BU of 5gnk by Molmil
Crystal structure of EGFR 696-988 T790M in complex with LXX-6-34
Descriptor: 1,2-ETHANEDIOL, 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one, CHLORIDE ION, ...
Authors:Yan, X.E, Yun, C.H.
Deposit date:2016-07-21
Release date:2017-04-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.796 Å)
Cite:Discovery of (R)-1-(3-(4-Amino-3-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one (CHMFL-EGFR-202) as a Novel Irreversible EGFR Mutant Kinase Inhibitor with a Distinct Binding Mode.
J. Med. Chem., 60, 2017
2QDX
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BU of 2qdx by Molmil
P.Aeruginosa Fpr with FAD
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin reductase, SULFATE ION
Authors:Han, H, Schonbrunn, E.
Deposit date:2007-06-21
Release date:2007-10-30
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Biochemical and Structural Characterization of Pseudomonas aeruginosa Bfd and FPR: Ferredoxin NADP(+) Reductase and Not Ferredoxin Is the Redox Partner of Heme Oxygenase under Iron-Starvation Conditions
Biochemistry, 46, 2007
3CRZ
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BU of 3crz by Molmil
Ferredoxin-NADP Reductase
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin--NADP+ reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Han, H, Schonbrunn, E.
Deposit date:2008-04-08
Release date:2008-10-21
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:X-ray crystallographic and solution state nuclear magnetic resonance spectroscopic investigations of NADP+ binding to ferredoxin NADP reductase from Pseudomonas aeruginosa
Biochemistry, 47, 2008
4J5S
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BU of 4j5s by Molmil
TARG1 (C6orf130), Terminal ADP-ribose Glycohydrolase 1 ADP-ribose complex
Descriptor: 1,2-ETHANEDIOL, 1,3,2-DIOXABOROLAN-2-OL, BORATE ION, ...
Authors:Schellenberg, M.J, Appel, C.D, Krahn, J, Williams, R.S.
Deposit date:2013-02-09
Release date:2013-03-27
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Deficiency of terminal ADP-ribose protein glycohydrolase TARG1/C6orf130 in neurodegenerative disease.
Embo J., 32, 2013
4J5Q
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BU of 4j5q by Molmil
TARG1 (C6orf130), Terminal ADP-ribose Glycohydrolase 1, apo structure
Descriptor: O-acetyl-ADP-ribose deacetylase 1
Authors:Schellenberg, M.J, Appel, C.D, Krahn, J, Williams, R.S.
Deposit date:2013-02-09
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Deficiency of terminal ADP-ribose protein glycohydrolase TARG1/C6orf130 in neurodegenerative disease.
Embo J., 32, 2013
4J5R
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BU of 4j5r by Molmil
TARG1 (C6orf130), Terminal ADP-ribose Glycohydrolase 1 bound to ADP-HPD
Descriptor: 1,2-ETHANEDIOL, 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE, CHLORIDE ION, ...
Authors:Schellenberg, M.J, Appel, C.D, Krahn, J, Williams, R.S.
Deposit date:2013-02-09
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Deficiency of terminal ADP-ribose protein glycohydrolase TARG1/C6orf130 in neurodegenerative disease.
Embo J., 32, 2013
7T79
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BU of 7t79 by Molmil
CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND AKA DIETHYL {[3-(3-{[5-(AZETIDINE-1-CARBON YL)PYRAZIN-2-YL]OXY}-5-(PROPAN-2-YLOXY)BENZAMIDO)-1H- PYRAZOL-1-YL]METHYL}PHOSPHONATE
Descriptor: Isoform 2 of Hexokinase-4, alpha-D-glucopyranose, diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate
Authors:Muckelbauer, J.K.
Deposit date:2021-12-14
Release date:2022-03-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1 H -pyrazol-1-yl)methyl)phosphonate (BMS-820132).
J.Med.Chem., 65, 2022
7T78
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BU of 7t78 by Molmil
CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND DIETHYL ({2-[3-(4-METHANESULFONYLPHENO XY)-5-{[(2S)-1-METHOXYPROPAN-2-YL]OXY}BENZAMIDO]-1,3-THIAZ OL-4-YL}METHYL)PHOSPHONATE
Descriptor: 1,2-ETHANEDIOL, Isoform 2 of Hexokinase-4, SODIUM ION, ...
Authors:Muckelbauer, J.K.
Deposit date:2021-12-14
Release date:2022-03-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1 H -pyrazol-1-yl)methyl)phosphonate (BMS-820132).
J.Med.Chem., 65, 2022
5JYU
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BU of 5jyu by Molmil
NMR structure of pseudo receiver domain of CikA from Thermosynechococcus elongatus
Descriptor: Two-component sensor histidine kinase
Authors:Tseng, R.D, LiWang, A.L.
Deposit date:2016-05-15
Release date:2017-03-29
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural basis of the day-night transition in a bacterial circadian clock.
Science, 355, 2017
5JYT
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BU of 5jyt by Molmil
NMR structure of foldswitch-stablized KaiB from Thermosynechococcus elongatus
Descriptor: Circadian clock protein KaiB
Authors:Tseng, R.D, LiWang, A.L.
Deposit date:2016-05-15
Release date:2017-03-29
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural basis of the day-night transition in a bacterial circadian clock.
Science, 355, 2017
5KGF
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BU of 5kgf by Molmil
Structural model of 53BP1 bound to a ubiquitylated and methylated nucleosome, at 4.5 A resolution
Descriptor: DNA (145-MER), Histone H2A type 1, Histone H2B type 1-C/E/F/G/I, ...
Authors:Wilson, M.D, Benlekbir, S, Sicheri, F, Rubinstein, J.L, Durocher, D.
Deposit date:2016-06-13
Release date:2016-07-27
Last modified:2020-01-15
Method:ELECTRON MICROSCOPY (4.54 Å)
Cite:The structural basis of modified nucleosome recognition by 53BP1.
Nature, 536, 2016
6CVD
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BU of 6cvd by Molmil
High resolution crystal structure of FtsY-NG domain of E. coli bound to fragment 1
Descriptor: AMMONIUM ION, SODIUM ION, Signal recognition particle receptor FtsY, ...
Authors:Faoro, C, Ataide, S.F, Kwan, A, Wilkinson-White, L.
Deposit date:2018-03-27
Release date:2018-08-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Discovery of fragments that target key interactions in the signal recognition particle (SRP) as potential leads for a new class of antibiotics.
PLoS ONE, 13, 2018
4RBX
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BU of 4rbx by Molmil
Crystal structure of human alpha-defensin 5, HD5 (Glu21Arg mutant)
Descriptor: Defensin-5, SULFATE ION
Authors:Pazgier, M, Gohain, N, Tolbert, W.D.
Deposit date:2014-09-13
Release date:2015-07-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Design of a potent antibiotic peptide based on the active region of human defensin 5.
J.Med.Chem., 58, 2015
4IFC
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BU of 4ifc by Molmil
Crystal Structure of ADP-bound Human PRPF4B kinase domain
Descriptor: ADENOSINE-5'-DIPHOSPHATE, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog
Authors:Mechin, I, Haas, K, Chen, X, Zhang, Y, McLean, L.
Deposit date:2012-12-14
Release date:2013-08-28
Last modified:2013-11-06
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Evaluation of Cancer Dependence and Druggability of PRP4 Kinase Using Cellular, Biochemical, and Structural Approaches.
J.Biol.Chem., 288, 2013
4IJP
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BU of 4ijp by Molmil
Crystal Structure of Human PRPF4B kinase domain in complex with 4-{5-[(2-Chloro-pyridin-4-ylmethyl)-carbamoyl]-thiophen-2-yl}-benzo[b]thiophene-2-carboxylic acid amine
Descriptor: 4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog
Authors:Mechin, I, Haas, K, Chen, X, Zhang, Y, McLean, L.
Deposit date:2012-12-22
Release date:2013-08-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Evaluation of Cancer Dependence and Druggability of PRP4 Kinase Using Cellular, Biochemical, and Structural Approaches.
J.Biol.Chem., 288, 2013
4IIR
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BU of 4iir by Molmil
Crystal Structure of AMPPNP-bound Human PRPF4B kinase domain
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SULFATE ION, ...
Authors:Mechin, I, Haas, K, Chen, X, Zhang, Y, McLean, L.
Deposit date:2012-12-20
Release date:2013-08-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Evaluation of Cancer Dependence and Druggability of PRP4 Kinase Using Cellular, Biochemical, and Structural Approaches.
J.Biol.Chem., 288, 2013
8VWW
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BU of 8vww by Molmil
CCHFV GP38 bound to ADI-46152 and ADI-58048 Fabs
Descriptor: ADI-46152 Fab Heavy Chain, ADI-46152 Fab Light Chain, ADI-58048 Fab Heavy Chain, ...
Authors:Hjorth, C.K, McLellan, J.S.
Deposit date:2024-02-02
Release date:2024-07-24
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Crimean-Congo hemorrhagic fever survivors elicit protective non-neutralizing antibodies that target 11 overlapping regions on glycoprotein GP38.
Cell Rep, 43, 2024
8VVK
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BU of 8vvk by Molmil
CCHFV GP38 bound to ADI-46143 Fab
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADI-46143 Fab Heavy Chain, ADI-46143 Fab Light Chain, ...
Authors:Hjorth, C.K, McLellan, J.S.
Deposit date:2024-01-31
Release date:2024-07-17
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Crimean-Congo hemorrhagic fever survivors elicit protective non-neutralizing antibodies that target 11 overlapping regions on glycoprotein GP38.
Cell Rep, 43, 2024
8VVL
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BU of 8vvl by Molmil
CCHFV GP38 bound to c13G8 Fab
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:Hjorth, C.K, Mishra, A.K, McLellan, J.S.
Deposit date:2024-01-31
Release date:2024-07-17
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crimean-Congo hemorrhagic fever survivors elicit protective non-neutralizing antibodies that target 11 overlapping regions on glycoprotein GP38.
Cell Rep, 43, 2024
8VAO
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BU of 8vao by Molmil
Simulation-driven design of prefusion stabilized SARS-CoV-2 spike S2 antigen
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S2
Authors:Zhou, L, McLellan, J.S.
Deposit date:2023-12-11
Release date:2024-07-10
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Simulation-Driven Design of Stabilized SARS-CoV-2 Spike S2 Immunogens
To Be Published
6GCJ
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BU of 6gcj by Molmil
Solution structure of the RodA hydrophobin from Aspergillus fumigatus
Descriptor: Hydrophobin
Authors:Pille, A, Kwan, A, Aimanianda, V, Latge, J.-P, Sunde, M, Guijarro, J.I.
Deposit date:2018-04-18
Release date:2019-03-27
Last modified:2019-09-04
Method:SOLUTION NMR
Cite:Assembly and disassembly of Aspergillus fumigatus conidial rodlets
Cell Surf, 2019
6MYT
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BU of 6myt by Molmil
Avian mitochondrial complex II with Atpenin A5 bound, sidechain in pocket
Descriptor: 1,2-Distearoyl-sn-glycerophosphoethanolamine, 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-HYDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE, DI(HYDROXYETHYL)ETHER, ...
Authors:Berry, E.A, Huang, L.-S.
Deposit date:2018-11-02
Release date:2019-11-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Crystallographic investigation of the ubiquinone binding site of respiratory Complex II and its inhibitors.
Biochim Biophys Acta Proteins Proteom, 1869, 2021
6MYO
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BU of 6myo by Molmil
Avian mitochondrial complex II with flutolanyl bound
Descriptor: 1,2-Distearoyl-sn-glycerophosphoethanolamine, DI(HYDROXYETHYL)ETHER, FE2/S2 (INORGANIC) CLUSTER, ...
Authors:Berry, E.A, Huang, L.-S.
Deposit date:2018-11-02
Release date:2019-11-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystallographic investigation of the ubiquinone binding site of respiratory Complex II and its inhibitors.
Biochim Biophys Acta Proteins Proteom, 1869, 2021
6MYU
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BU of 6myu by Molmil
Avian mitochondrial complex II crystallized in the presence of HQNO
Descriptor: 1,2-Distearoyl-sn-glycerophosphoethanolamine, DI(HYDROXYETHYL)ETHER, FE2/S2 (INORGANIC) CLUSTER, ...
Authors:Berry, E.A, Huang, L.-S.
Deposit date:2018-11-02
Release date:2019-11-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Crystallographic investigation of the ubiquinone binding site of respiratory Complex II and its inhibitors.
Biochim Biophys Acta Proteins Proteom, 1869, 2021

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