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4WMO
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BU of 4wmo by Molmil
Selenomethionine derivative of Xenopus laevis embryonic epidermal lectin carbohydrate-binding domain
Descriptor: CALCIUM ION, PENTAETHYLENE GLYCOL, XEEL protein
Authors:Wangkanont, K, Kiessling, L.L, Forest, K.T.
Deposit date:2014-10-09
Release date:2016-01-20
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structures of Xenopus Embryonic Epidermal Lectin Reveal a Conserved Mechanism of Microbial Glycan Recognition.
J.Biol.Chem., 291, 2016
5ER9
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BU of 5er9 by Molmil
Structure of oxidized UDP-galactopyranose mutase from Mycobacterium smegmatis in complex with UDP in mixed conformation and closed form
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, NITRATE ION, SULFATE ION, ...
Authors:Wangkanont, K, Kiessling, L.L, Forest, K.T.
Deposit date:2015-11-13
Release date:2016-11-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.689 Å)
Cite:Structural dynamics of UDP-galactopyranose mutase from Mycobacterium smegmatis
to be published
5F3R
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BU of 5f3r by Molmil
Structure of oxidized UDP-galactopyranose mutase from Mycobacterium smegmatis in complex with magnesium ion
Descriptor: DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, ...
Authors:Wangkanont, K, Kiessling, L.L, Forest, K.T.
Deposit date:2015-12-03
Release date:2016-12-07
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Structural dynamics of UDP-galactopyranose mutase from Mycobacterium smegmatis
to be published
5EQF
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BU of 5eqf by Molmil
Crystal structure of oxidized UDP-galactopyranose mutase from Corynebacterium diphtheriae with UDP bound in closed form
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, UDP-galactopyranose mutase, ...
Authors:Wangkanont, K, Kiessling, L.L, Forest, K.T.
Deposit date:2015-11-12
Release date:2016-11-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.145 Å)
Cite:Conformational Control of UDP-Galactopyranose Mutase Inhibition.
Biochemistry, 56, 2017
5EQD
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BU of 5eqd by Molmil
Structure of oxidized UDP-galactopyranose mutase from Mycobacterium smegmatis in complex with UDP in opened and closed form
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, NITRATE ION, SULFATE ION, ...
Authors:Wangkanont, K, Kiessling, L.L, Forest, K.T.
Deposit date:2015-11-12
Release date:2016-11-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Structural dynamics of UDP-galactopyranose mutase from Mycobacterium smegmatis
to be published
6USC
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BU of 6usc by Molmil
Structure of Human Intelectin-1 in complex with KO
Descriptor: CALCIUM ION, CHLORIDE ION, Intelectin-1, ...
Authors:Windsor, I.W, Isabella, C.R, Kosma, P, Raines, R.T, Kiessling, L.L.
Deposit date:2019-10-25
Release date:2020-01-22
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Stereoelectronic Effects Impact Glycan Recognition.
J.Am.Chem.Soc., 142, 2020
2QW1
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BU of 2qw1 by Molmil
Glucose/galactose binding protein bound to 3-O-methyl D-glucose
Descriptor: 3-O-methyl-beta-D-glucopyranose, CALCIUM ION, D-galactose-binding periplasmic protein, ...
Authors:Borrok, M.J, Kiessling, L.L, Forest, K.T.
Deposit date:2007-08-09
Release date:2008-08-05
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure-based design of a periplasmic binding protein antagonist that prevents domain closure.
Acs Chem.Biol., 4, 2009
6D2E
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BU of 6d2e by Molmil
Crystal structure of Corynebacterium diphtheriae UDP-galactopyranose mutase in complex with UDP-galactopyranose (open, oxidized)
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, GALACTOSE-URIDINE-5'-DIPHOSPHATE, ISOPROPYL ALCOHOL, ...
Authors:Wangkanont, K, Kiessling, L.L, Forest, K.T.
Deposit date:2018-04-13
Release date:2019-04-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Substrate recognition by FAD in UDP-galactopyranose mutase
To be published
6D2G
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BU of 6d2g by Molmil
Crystal structure of Corynebacterium diphtheriae UDP-galactopyranose mutase in complex with UDP-galactopyranose (open, reduced)
Descriptor: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, GALACTOSE-URIDINE-5'-DIPHOSPHATE, ISOPROPYL ALCOHOL, ...
Authors:Wangkanont, K, Kiessling, L.L, Forest, K.T.
Deposit date:2018-04-13
Release date:2019-04-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Substrate recognition by FAD in UDP-galactopyranose mutase
To be published
6D9E
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BU of 6d9e by Molmil
Crystal structure of Corynebacterium diphtheriae UDP-galactopyranose mutase in complex with UDP-GlcNAc (open, reduced)
Descriptor: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, ISOPROPYL ALCOHOL, SODIUM ION, ...
Authors:Wangkanont, K, Kiessling, L.L, Forest, K.T.
Deposit date:2018-04-28
Release date:2019-05-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Substrate recognition by FAD in UDP-galactopyranose mutase
To be published
2FW0
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BU of 2fw0 by Molmil
Apo Open Form of Glucose/Galactose Binding Protein
Descriptor: CALCIUM ION, CITRIC ACID, D-galactose-binding periplasmic protein, ...
Authors:Borrok, M.J, Kiessling, L.L, Forest, K.T.
Deposit date:2006-01-31
Release date:2007-02-06
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Conformational changes of glucose/galactose-binding protein illuminated by open, unliganded, and ultra-high-resolution ligand-bound structures.
Protein Sci., 16, 2007
2FVY
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BU of 2fvy by Molmil
High Resolution Glucose Bound Crystal Structure of GGBP
Descriptor: ACETATE ION, CALCIUM ION, CARBON DIOXIDE, ...
Authors:Borrok, M.J, Kiessling, L.L, Forest, K.T.
Deposit date:2006-01-31
Release date:2007-02-06
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (0.92 Å)
Cite:Conformational changes of glucose/galactose-binding protein illuminated by open, unliganded, and ultra-high-resolution ligand-bound structures.
Protein Sci., 16, 2007
3GF4
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BU of 3gf4 by Molmil
Structure of UDP-galactopyranose mutase bound to UDP-glucose
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, UDP-galactopyranose mutase, URIDINE-5'-DIPHOSPHATE-GLUCOSE, ...
Authors:Gruber, T.D, Borrok, M.J, Kiessling, L.L, Forest, K.T.
Deposit date:2009-02-26
Release date:2009-06-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Ligand binding and substrate discrimination by UDP-galactopyranose mutase.
J.Mol.Biol., 391, 2009
4OTU
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BU of 4otu by Molmil
Crystal structure of the gamma-glutamyltranspeptidase from Bacillus licheniformis in complex with L-Glutamate
Descriptor: GLUTAMIC ACID, Gamma glutamyl transpeptidase, Gamma-glutamyltranspeptidase, ...
Authors:Merlino, A.
Deposit date:2014-02-14
Release date:2014-07-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.022 Å)
Cite:Low resolution X-ray structure of gamma-glutamyltranspeptidase from Bacillus licheniformis: Opened active site cleft and a cluster of acid residues potentially involved in the recognition of a metal ion.
Biochim.Biophys.Acta, 1844, 2014
4OTT
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BU of 4ott by Molmil
Crystal structure of the gamma-glutamyltranspeptidase from Bacillus licheniformis.
Descriptor: Gamma glutamyl transpeptidase, Gamma-glutamyltranspeptidase, MAGNESIUM ION
Authors:Merlino, A.
Deposit date:2014-02-14
Release date:2014-07-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:Low resolution X-ray structure of gamma-glutamyltranspeptidase from Bacillus licheniformis: Opened active site cleft and a cluster of acid residues potentially involved in the recognition of a metal ion.
Biochim.Biophys.Acta, 1844, 2014
6EXI
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BU of 6exi by Molmil
NAD-free crystal structure of S-adenosyl-L-homocysteine hydrolase from Bradyrhizobium elkanii complexed with adenosine
Descriptor: ADENOSINE, Adenosylhomocysteinase, DI(HYDROXYETHYL)ETHER, ...
Authors:Manszewski, T, Jaskolski, M.
Deposit date:2017-11-08
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.918 Å)
Cite:S-Adenosyl-L-Homocysteine Hydrolase Inhibition by a Synthetic Nicotinamide Cofactor Biomimetic.
Front Microbiol, 9, 2018
4KIK
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BU of 4kik by Molmil
Human IkB kinase beta
Descriptor: Inhibitor of nuclear factor kappa-B kinase subunit beta, K-252A
Authors:Liu, S, Mosyak, L.
Deposit date:2013-05-02
Release date:2013-06-26
Last modified:2013-08-28
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:Crystal Structure of a Human I kappa B Kinase beta Asymmetric Dimer.
J.Biol.Chem., 288, 2013
4KSI
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BU of 4ksi by Molmil
Crystal Structure Analysis of the Acidic Leucine Aminopeptidase of Tomato
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, GLYCEROL, ...
Authors:DuPrez, K.T, Scranton, M, Walling, L, Fan, L.
Deposit date:2013-05-17
Release date:2013-06-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of tomato wound-induced leucine aminopeptidase sheds light on substrate specificity.
Acta Crystallogr.,Sect.D, 70, 2014
4Y23
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BU of 4y23 by Molmil
Crystal structure of T399A precursor mutant protein of gamma-glutamyl transpeptidase from Bacillus licheniformis
Descriptor: Gamma glutamyl transpeptidase,Gamma-glutamyltranspeptidase, SODIUM ION
Authors:Pica, A, Merlino, A.
Deposit date:2015-02-09
Release date:2015-11-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:The maturation mechanism of gamma-glutamyl transpeptidases: Insights from the crystal structure of a precursor mimic of the enzyme from Bacillus licheniformis and from site-directed mutagenesis studies.
Biochim.Biophys.Acta, 1864, 2015
6NAO
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BU of 6nao by Molmil
Discovery of a high affinity inhibitor of cGAS
Descriptor: (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, CYCLIC GMP-AMP SYNTHASE, ZINC ION
Authors:Hall, J.
Deposit date:2018-12-06
Release date:2018-12-19
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.23 Å)
Cite:Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
5V8O
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BU of 5v8o by Molmil
Discovery of a high affinity inhibitor of cGAS
Descriptor: 5-phenyltetrazolo[1,5-a]pyrimidin-7-ol, Cyclic GMP-AMP synthase, ZINC ION
Authors:Hall, J.
Deposit date:2017-03-22
Release date:2017-09-27
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
8DPX
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BU of 8dpx by Molmil
Preligand association structure of DR5
Descriptor: Tumor necrosis factor receptor superfamily member 10B
Authors:Du, G, Zhao, L, Chou, J.J.
Deposit date:2022-07-17
Release date:2023-02-15
Method:SOLUTION NMR
Cite:Autoinhibitory structure of preligand association state implicates a new strategy to attain effective DR5 receptor activation.
Cell Res., 33, 2023
5UIS
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BU of 5uis by Molmil
Crystal structure of IRAK4 in complex with compound 12
Descriptor: 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Chang, J.S.
Deposit date:2017-01-14
Release date:2017-05-24
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIQ
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BU of 5uiq by Molmil
Crystal structure of IRAK4 in complex with compound 9
Descriptor: 2-[(propan-2-yl)oxy]benzamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Chang, J.S.
Deposit date:2017-01-14
Release date:2017-05-24
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIR
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BU of 5uir by Molmil
Crystal structure of IRAK4 in complex with compound 11
Descriptor: 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Chang, J.S.
Deposit date:2017-01-14
Release date:2017-05-24
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017

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