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4XZB
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BU of 4xzb by Molmil
endo-glucanase GsCelA P1
Descriptor: CelA
Authors:Lee, C.C, Chang, C.J, Ho, T.H.D, Chao, Y.C, Wang, A.H.J.
Deposit date:2015-02-04
Release date:2016-02-10
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Structure of endo-glucanase GsCelA P1 at 1.62 Angstroms
To Be Published
4XZW
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BU of 4xzw by Molmil
Endo-glucanase chimera C10
Descriptor: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Lee, C.C, Chang, C.J, Ho, T.H.D, Chao, Y.C, Wang, A.H.J.
Deposit date:2015-02-05
Release date:2016-02-10
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Endo-glucanase chimera C10
To Be Published
1N4C
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BU of 1n4c by Molmil
NMR Structure of the J-Domain and Clathrin Substrate Binding Domain of Bovine Auxilin
Descriptor: Auxilin
Authors:Gruschus, J.M, Han, C.J, Greener, T, Greene, L.E, Ferretti, J.A, Eisenberg, E.
Deposit date:2002-10-30
Release date:2003-11-11
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Structure of the functional fragment of auxilin required for catalytic uncoating of clathrin-coated vesicles.
Biochemistry, 43, 2004
7QUR
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BU of 7qur by Molmil
SARS-CoV-2 Spike with ethylbenzamide-tri-iodo Siallyllactose, C3 symmetry
Descriptor: 2,3,5-tris(iodanyl)benzamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Naismith, J.H, Yang, Y, Liu, J.W.
Deposit date:2022-01-18
Release date:2022-06-01
Last modified:2022-08-03
Method:ELECTRON MICROSCOPY (2.27 Å)
Cite:Pathogen-sugar interactions revealed by universal saturation transfer analysis.
Science, 377, 2022
7QUS
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BU of 7qus by Molmil
SARS-CoV-2 Spike, C3 symmetry
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LINOLEIC ACID, ...
Authors:Naismith, J.H, Yang, Y, Liu, J.W.
Deposit date:2022-01-18
Release date:2022-06-08
Last modified:2022-08-03
Method:ELECTRON MICROSCOPY (2.39 Å)
Cite:Pathogen-sugar interactions revealed by universal saturation transfer analysis.
Science, 377, 2022
8QXC
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BU of 8qxc by Molmil
Crystal structure of antibody Fab MIL-3 with PenG-Lys
Descriptor: (2R,4S)-2-[(1R)-2-[[(5S)-5-acetamido-6-oxidanyl-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Heavy chain of FAB MIL-3, Light chain of FAB MIL-3
Authors:Moynie, L, Naismith, J.H.
Deposit date:2023-10-24
Release date:2024-07-31
Last modified:2024-08-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Covalent penicillin-protein conjugates elicit anti-drug antibodies that are clonally and functionally restricted.
Nat Commun, 15, 2024
5JRS
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BU of 5jrs by Molmil
CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH 4-[2-FLUORO-3-(4-OXO -3,4-DIHYDROQUINAZOLIN-3-YL)PHENYL]-7-(2-HYDROXYPROPAN-2-Y L)-9H-CARBAZOLE-1-CARBOXAMIDE
Descriptor: 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide, Tyrosine-protein kinase BTK
Authors:Muckelbauer, J.K.
Deposit date:2016-05-06
Release date:2016-08-31
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Small Molecule Reversible Inhibitors of Bruton's Tyrosine Kinase (BTK): Structure-Activity Relationships Leading to the Identification of 7-(2-Hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamide (BMS-935177).
J.Med.Chem., 59, 2016
8JF4
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BU of 8jf4 by Molmil
The crystal structure of human AURKA kinase domain in complex with AURKA-compound 9
Descriptor: 2-[4-[4-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]carbonylpiperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-prop-2-ynyl-pyrimidine-4-carboxamide, Aurora kinase A
Authors:Zhu, C.J.
Deposit date:2023-05-17
Release date:2024-02-14
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.89288354 Å)
Cite:Global Reactivity Profiling of the Catalytic Lysine in Human Kinome for Covalent Inhibitor Development.
Angew.Chem.Int.Ed.Engl., 63, 2024
8JG8
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BU of 8jg8 by Molmil
The crystal structure of human aurka kinase domain in the complex with aurka-compound 25
Descriptor: 4-[5-[3-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine, Aurora kinase A
Authors:Zhu, C.J, Zhang, Z.M.
Deposit date:2023-05-19
Release date:2024-04-17
Method:X-RAY DIFFRACTION (2.90002346 Å)
Cite:Global Reactivity Profiling of the Catalytic Lysine in Human Kinome for Covalent Inhibitor Development.
Angew.Chem.Int.Ed.Engl., 63, 2024
7YXU
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BU of 7yxu by Molmil
Crystal structure of agonistic antibody 1618 fab domain bound to human 4-1BB.
Descriptor: MANGANESE (II) ION, Tumor necrosis factor receptor superfamily member 9, heavy chain of Fab, ...
Authors:Hakansson, M, Rose, N, Petersson, J, Enell Smith, K, Thorolfsson, M, von Schantz, L.
Deposit date:2022-02-16
Release date:2023-01-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:The Bispecific Tumor Antigen-Conditional 4-1BB x 5T4 Agonist, ALG.APV-527, Mediates Strong T-Cell Activation and Potent Antitumor Activity in Preclinical Studies.
Mol.Cancer Ther., 22, 2023
8DAI
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BU of 8dai by Molmil
E. coli DHFR complex with NADP+ and 10-methylfolate
Descriptor: Dihydrofolate reductase, MANGANESE (II) ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Greisman, J.B, Brookner, D.E, Hekstra, D.R.
Deposit date:2022-06-13
Release date:2023-06-21
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism.
Proc.Natl.Acad.Sci.USA, 121, 2024
8DL3
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BU of 8dl3 by Molmil
Crystal structure of the human queuine salvage enzyme DUF2419, complexed with queuine
Descriptor: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, Queuosine salvage protein
Authors:Hung, S.-H, Swairjo, M.A.
Deposit date:2022-07-06
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Structural basis of Qng1-mediated salvage of the micronutrient queuine from queuosine-5'-monophosphate as the biological substrate.
Nucleic Acids Res., 51, 2023
7RIN
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BU of 7rin by Molmil
Apo PTP1B by Native S-SAD at Room Temperature
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Greisman, J.B, Dalton, K.M, Hekstra, D.R.
Deposit date:2021-07-20
Release date:2021-07-28
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Native SAD phasing at room temperature.
Acta Crystallogr D Struct Biol, 78, 2022
2O7N
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BU of 2o7n by Molmil
CD11A (LFA1) I-domain complexed with 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile
Descriptor: 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile, Integrin alpha-L
Authors:Sheriff, S.
Deposit date:2006-12-11
Release date:2007-03-20
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Design of LFA-1 antagonists based on a 2,3-dihydro-1H-pyrrolizin-5(7aH)-one scaffold.
Bioorg.Med.Chem.Lett., 17, 2007
8JF3
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BU of 8jf3 by Molmil
C-Src in complex with compound 9
Descriptor: 2-[4-[4-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]carbonylpiperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-prop-2-ynyl-pyrimidine-4-carboxamide, Proto-oncogene tyrosine-protein kinase Src
Authors:Zhang, Z.M, Huang, H.S.
Deposit date:2023-05-17
Release date:2024-02-14
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.84647632 Å)
Cite:Global Reactivity Profiling of the Catalytic Lysine in Human Kinome for Covalent Inhibitor Development.
Angew.Chem.Int.Ed.Engl., 63, 2024
7U07
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BU of 7u07 by Molmil
Crystal structure of queuine salvage enzyme DUF2419, apo form
Descriptor: Queuine salvage enzyme DUF2419
Authors:Hung, S.-H, Swairjo, M.A.
Deposit date:2022-02-17
Release date:2022-12-21
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis of Qng1-mediated salvage of the micronutrient queuine from queuosine-5'-monophosphate as the biological substrate.
Nucleic Acids Res., 51, 2023
7U91
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BU of 7u91 by Molmil
Crystal structure of queuine salvage enzyme DUF2419, in complex with queuosine-5'-monophosphate
Descriptor: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, AMMONIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Hung, S.-H, Swairjo, M.A.
Deposit date:2022-03-09
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural basis of Qng1-mediated salvage of the micronutrient queuine from queuosine-5'-monophosphate as the biological substrate.
Nucleic Acids Res., 51, 2023
7U1O
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BU of 7u1o by Molmil
Crystal structure of queuine salvage enzyme DUF2419 complexed with queuosine
Descriptor: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-beta-D-ribofuranosyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MALONATE ION, ...
Authors:Hung, S.-H, Swairjo, M.A.
Deposit date:2022-02-21
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural basis of Qng1-mediated salvage of the micronutrient queuine from queuosine-5'-monophosphate as the biological substrate.
Nucleic Acids Res., 51, 2023
7U5A
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BU of 7u5a by Molmil
Crystal structure of queuine salvage enzyme DUF2419 mutant K199C, complexed with queuosine
Descriptor: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-beta-D-ribofuranosyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, MALONATE ION, Queuine salvage enzyme DUF2419
Authors:Hung, S.-H, Swairjo, M.A.
Deposit date:2022-03-01
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis of Qng1-mediated salvage of the micronutrient queuine from queuosine-5'-monophosphate as the biological substrate.
Nucleic Acids Res., 51, 2023
4NFN
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BU of 4nfn by Molmil
Human tau tubulin kinase 1 (TTBK1) complexed with 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol
Descriptor: 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol, SULFATE ION, Tau-tubulin kinase 1
Authors:Sheriff, S.
Deposit date:2013-10-31
Release date:2014-02-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:The structure of human tau-tubulin kinase 1 both in the apo form and in complex with an inhibitor.
Acta Crystallogr F Struct Biol Commun, 70, 2014
7UGK
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BU of 7ugk by Molmil
Crystal structure of the human queuine salvage enzyme DUF2419, wild-type apo form
Descriptor: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Queuosine salvage protein DUF2419
Authors:Hung, S.-H, Swairjo, M.A.
Deposit date:2022-03-24
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structural basis of Qng1-mediated salvage of the micronutrient queuine from queuosine-5'-monophosphate as the biological substrate.
Nucleic Acids Res., 51, 2023
7UK3
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BU of 7uk3 by Molmil
Crystal structure of queuine salvage enzyme DUF2419, wild-type (non-His6x tagged)
Descriptor: Queuosine salvage protein DUF2419
Authors:Hung, S.-H, Swairjo, M.A.
Deposit date:2022-03-31
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Structural basis of Qng1-mediated salvage of the micronutrient queuine from queuosine-5'-monophosphate as the biological substrate.
Nucleic Acids Res., 51, 2023
7ULC
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BU of 7ulc by Molmil
Crystal structure of queuine salvage enzyme DUF2419 mutant D231N, in complex with queuosine-5'-monophosphate
Descriptor: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, Queuosine salvage protein DUF2419
Authors:Hung, S.-H, Swairjo, M.A.
Deposit date:2022-04-04
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structural basis of Qng1-mediated salvage of the micronutrient queuine from queuosine-5'-monophosphate as the biological substrate.
Nucleic Acids Res., 51, 2023
4NFM
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BU of 4nfm by Molmil
Human tau tubulin kinase 1 (TTBK1)
Descriptor: GLYCEROL, Tau-tubulin kinase 1
Authors:Sheriff, S.
Deposit date:2013-10-31
Release date:2014-02-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:The structure of human tau-tubulin kinase 1 both in the apo form and in complex with an inhibitor.
Acta Crystallogr F Struct Biol Commun, 70, 2014
8G4Z
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BU of 8g4z by Molmil
E. coli DHFR complex with NADP+ and folate: EF-X off model by Laue diffraction (no electric field)
Descriptor: Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ...
Authors:Greisman, J.B, Dalton, K.M, Brookner, D.E, Klureza, M.A, Hekstra, D.R.
Deposit date:2023-02-10
Release date:2024-01-03
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism.
Proc.Natl.Acad.Sci.USA, 121, 2024

 

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