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5CEQ
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BU of 5ceq by Molmil
DLK in complex with inhibitor 2-((1-cyclopentyl-5-(1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-3-yl)amino)isonicotinonitrile
Descriptor: 2-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile, Mitogen-activated protein kinase kinase kinase 12
Authors:HARRIS, S.F, YIN, J.
Deposit date:2015-07-07
Release date:2015-10-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.911 Å)
Cite:Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
4F56
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BU of 4f56 by Molmil
The bicyclic intermediate structure provides insights into the desuccinylation mechanism of SIRT5
Descriptor: 3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid, NAD-dependent lysine demalonylase and desuccinylase sirtuin-5, mitochondrial, ...
Authors:Zhou, Y, Hao, Q.
Deposit date:2012-05-11
Release date:2012-06-20
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The Bicyclic Intermediate Structure Provides Insights into the Desuccinylation Mechanism of Human Sirtuin 5 (SIRT5)
J.Biol.Chem., 287, 2012
8T4C
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BU of 8t4c by Molmil
Membrane-associated thioredoxin oxidoreductase FetE from Campylobacter jejuni
Descriptor: GLYCEROL, SULFATE ION, Thioredoxin oxidoreductase
Authors:Chan, A.C, Murphy, M.E.
Deposit date:2023-06-09
Release date:2023-08-09
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Dissecting components of the Campylobacter jejuni fetMP-fetABCDEF gene cluster in iron scavenging.
Biorxiv, 2023
6UK1
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BU of 6uk1 by Molmil
Crystal structure of nucleotide-binding domain 2 (NBD2) of the human Cystic Fibrosis Transmembrane Conductance Regulator (CFTR)
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION
Authors:Wang, C, Vorobiev, S.M, Vernon, R.M, Khazanov, N, Senderowitz, H, Forman-Kay, J.D, Hunt, J.F.
Deposit date:2019-10-03
Release date:2020-10-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.693 Å)
Cite:A thermodynamically stabilized form of the second nucleotide binding domain from human CFTR shows a catalytically inactive conformation
To Be Published
3RIG
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BU of 3rig by Molmil
Sirt5 is an NAD-dependent protein lysine demalonylase and desuccinylase
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, NAD-dependent deacetylase sirtuin-5, ZINC ION, ...
Authors:Zhou, Y.
Deposit date:2011-04-13
Release date:2011-11-23
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Sirt5 is a NAD-dependent protein lysine demalonylase and desuccinylase
Science, 334, 2011
3RIY
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BU of 3riy by Molmil
Sirt5 is an NAD-dependent protein lysine demalonylase and desuccinylase
Descriptor: NAD-dependent deacetylase sirtuin-5, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION, ...
Authors:Zhou, Y, Hao, Q.
Deposit date:2011-04-14
Release date:2011-11-23
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Sirt5 is a NAD-dependent protein lysine demalonylase and desuccinylase
Science, 334, 2011
2QIC
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BU of 2qic by Molmil
Crystal Structure of the ING1 PHD Finger in complex with a Histone H3K4ME3 peptide
Descriptor: H3K4ME3 PEPTIDE, Inhibitor of growth protein 1, ZINC ION
Authors:Pena, P.V, Champagne, K, Zhao, R, Kutateladze, T.G.
Deposit date:2007-07-03
Release date:2008-05-13
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Histone H3K4me3 binding is required for the DNA repair and apoptotic activities of ING1 tumor suppressor.
J.Mol.Biol., 380, 2008
7BTN
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BU of 7btn by Molmil
Crystal structure of human inorganic pyrophosphatase with metal ions
Descriptor: Inorganic pyrophosphatase, MAGNESIUM ION
Authors:Hu, F, Huang, Z, Li, L.
Deposit date:2020-04-02
Release date:2020-10-21
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.382 Å)
Cite:Structural and biochemical characterization of inorganic pyrophosphatase from Homo sapiens.
Biochem.Biophys.Res.Commun., 533, 2020
2RPN
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BU of 2rpn by Molmil
A crucial role for high intrinsic specificity in the function of yeast SH3 domains
Descriptor: Actin-binding protein, Actin-regulating kinase 1
Authors:Stollar, E.J, Garcia, B, Chong, A, Forman-Kay, J, Davidson, A.
Deposit date:2008-06-12
Release date:2009-06-16
Last modified:2022-03-16
Method:SOLUTION NMR
Cite:Structural, functional, and bioinformatic studies demonstrate the crucial role of an extended peptide binding site for the SH3 domain of yeast Abp1p
J.Biol.Chem., 284, 2009
7CMO
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BU of 7cmo by Molmil
Crystal structure of human inorganic pyrophosphatase
Descriptor: Inorganic pyrophosphatase
Authors:Hu, F, Huang, Z, Li, L.
Deposit date:2020-07-28
Release date:2020-10-21
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Structural and biochemical characterization of inorganic pyrophosphatase from Homo sapiens.
Biochem.Biophys.Res.Commun., 533, 2020
7S5S
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BU of 7s5s by Molmil
CTX-M-15 WT in complex with BLIP WT
Descriptor: Beta-lactamase, Beta-lactamase inhibitory protein
Authors:Lu, S, Palzkill, T, Hu, L.Y, Prasad, B.V.V, Sankaran, B.
Deposit date:2021-09-11
Release date:2022-11-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:An active site loop toggles between conformations to control antibiotic hydrolysis and inhibition potency for CTX-M beta-lactamase drug-resistance enzymes.
Nat Commun, 13, 2022
3ZG6
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BU of 3zg6 by Molmil
The novel de-long chain fatty acid function of human sirt6
Descriptor: ADENOSINE-5-DIPHOSPHORIBOSE, GLYCEROL, NAD-DEPENDENT PROTEIN DEACETYLASE SIRTUIN-6, ...
Authors:Wang, Y, Hao, Q.
Deposit date:2012-12-15
Release date:2013-04-03
Last modified:2013-04-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Sirt6 Regulates Tnf-Alpha Secretion Through Hydrolysis of Long-Chain Fatty Acyl Lysine
Nature, 496, 2013
5UGM
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BU of 5ugm by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Edaglitazone
Descriptor: (5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione, Peroxisome proliferator-activated receptor gamma, nonanoic acid
Authors:Shang, J, Kojetin, D.J.
Deposit date:2017-01-09
Release date:2018-01-17
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Elife, 7, 2018
5UV1
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BU of 5uv1 by Molmil
Crystal Structure of (+)-Limonene Synthase Complexed with 2-Fluorogeranyl Diphosphate
Descriptor: (+)-limonene synthase, (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, MANGANESE (II) ION
Authors:Prem Kumar, R, Malik, K, Oprian, D.D.
Deposit date:2017-02-17
Release date:2017-03-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Characterization of Early Michaelis Complexes in the Reaction Catalyzed by (+)-Limonene Synthase from Citrus sinensis Using Fluorinated Substrate Analogues.
Biochemistry, 56, 2017
5UV2
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BU of 5uv2 by Molmil
Crystal Structure of (+)-Limonene Synthase Complexed with 2-Fluoroneryl Diphosphate
Descriptor: (+)-limonene synthase, (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, MANGANESE (II) ION
Authors:Prem Kumar, R, Malik, K, Oprian, D.D.
Deposit date:2017-02-17
Release date:2017-03-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Characterization of Early Michaelis Complexes in the Reaction Catalyzed by (+)-Limonene Synthase from Citrus sinensis Using Fluorinated Substrate Analogues.
Biochemistry, 56, 2017
8I1N
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BU of 8i1n by Molmil
Crystal structure of APSK2 domain from human PAPSS2 in complex with endogenous APS and ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-PHOSPHOSULFATE, Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2
Authors:Zhang, L, Song, W.Y, Zhang, L.
Deposit date:2023-01-13
Release date:2023-06-28
Last modified:2023-07-19
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Redox switching mechanism of the adenosine 5'-phosphosulfate kinase domain (APSK2) of human PAPS synthase 2.
Structure, 31, 2023
8I1O
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BU of 8i1o by Molmil
Crystal structure of APSK2 domain from human PAPSS2 in complex with exogenous APS and ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-PHOSPHOSULFATE, Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2
Authors:Zhang, L, Song, W.Y, Zhang, L.
Deposit date:2023-01-13
Release date:2023-06-28
Last modified:2023-07-19
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Redox switching mechanism of the adenosine 5'-phosphosulfate kinase domain (APSK2) of human PAPS synthase 2.
Structure, 31, 2023
2HEN
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BU of 2hen by Molmil
Crystal Structure of the EphB2 Receptor Kinase domain in complex with ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Ephrin type-B receptor 2, MAGNESIUM ION
Authors:Wybenga-Groot, L.E, Sicheri, F, Pawson, T.
Deposit date:2006-06-21
Release date:2007-02-13
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A change in conformational dynamics underlies the activation of Eph receptor tyrosine kinases
EMBO J., 25, 2006
2GZR
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BU of 2gzr by Molmil
Enterobactin and Salmochelin Hydrolase IroE
Descriptor: IroE protein
Authors:Larsen, N.A, Walsh, C.T.
Deposit date:2006-05-11
Release date:2006-09-05
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Characterization of Enterobactin Hydrolase IroE.
Biochemistry, 45, 2006
2HEL
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BU of 2hel by Molmil
Crystal structure of a mutant EphA4 kinase domain (Y742A)
Descriptor: Eph receptor A4
Authors:Wybenga-Groot, L.E, Sicheri, F, Pawson, T.
Deposit date:2006-06-21
Release date:2007-02-13
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:A change in conformational dynamics underlies the activation of Eph receptor tyrosine kinases.
EMBO J., 25, 2006
2GZS
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BU of 2gzs by Molmil
Enterobactin Hydolase IroE Complex with DFP
Descriptor: DIISOPROPYL PHOSPHONATE, IroE protein
Authors:Larsen, N.A, Walsh, C.T.
Deposit date:2006-05-12
Release date:2006-09-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural Characterization of Enterobactin Hydrolase IroE.
Biochemistry, 45, 2006
3U3D
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BU of 3u3d by Molmil
Plasmodium falciparum Sir2A preferentially hydrolyzes medium and long chain fatty acyl lysine
Descriptor: GLYCEROL, Transcriptional regulatory protein sir2 homologue, ZINC ION, ...
Authors:Zhou, Y, Hao, Q.
Deposit date:2011-10-05
Release date:2011-11-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Plasmodium falciparum Sir2A Preferentially Hydrolyzes Medium and Long Chain Fatty Acyl Lysine
Acs Chem.Biol., 2011
5Y2F
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BU of 5y2f by Molmil
Human SIRT6 in complex with allosteric activator MDL-801
Descriptor: 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid, 9-mer peptide QTARKSTGG, DI(HYDROXYETHYL)ETHER, ...
Authors:Zhang, J, Huang, Z, Song, K.
Deposit date:2017-07-25
Release date:2018-11-07
Last modified:2018-11-28
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Identification of a cellularly active SIRT6 allosteric activator.
Nat. Chem. Biol., 14, 2018
3U31
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BU of 3u31 by Molmil
Plasmodium falciparum Sir2A preferentially hydrolyzes medium and long chain fatty acyl lysine
Descriptor: GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Transcriptional regulatory protein sir2 homologue, ...
Authors:Zhou, Y, Hao, Q.
Deposit date:2011-10-04
Release date:2011-11-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Plasmodium falciparum Sir2A Preferentially Hydrolyzes Medium and Long Chain Fatty Acyl Lysine
Acs Chem.Biol., 2011
7E1Q
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BU of 7e1q by Molmil
Crystal structure of dehydrogenase/isomerase FabX from Helicobacter pylori
Descriptor: 2-nitropropane dioxygenase, CHLORIDE ION, FLAVIN MONONUCLEOTIDE, ...
Authors:Zhou, J.S, Zhang, L, Zhang, L.
Deposit date:2021-02-03
Release date:2021-12-01
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Helicobacter pylori FabX contains a [4Fe-4S] cluster essential for unsaturated fatty acid synthesis.
Nat Commun, 12, 2021

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