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3U1K
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BU of 3u1k by Molmil
Crystal structure of human PNPase
Descriptor: CITRIC ACID, Polyribonucleotide nucleotidyltransferase 1, mitochondrial
Authors:Lin, C.L, Yuan, H.S.
Deposit date:2011-09-30
Release date:2012-02-01
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Crystal structure of human polynucleotide phosphorylase: insights into its domain function in RNA binding and degradation
Nucleic Acids Res., 40, 2012
1TSI
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BU of 1tsi by Molmil
STRUCTURE OF THE COMPLEX BETWEEN TRYPANOSOMAL TRIOSEPHOSPHATE ISOMERASE AND N-HYDROXY-4-PHOSPHONO-BUTANAMIDE: BINDING AT THE ACTIVE SITE DESPITE AN "OPEN" FLEXIBLE LOOP
Descriptor: N-HYDROXY-4-PHOSPHONO-BUTANAMIDE, TRIOSEPHOSPHATE ISOMERASE
Authors:Verlinde, C.L.M.J.
Deposit date:1992-11-19
Release date:1994-01-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Structure of the complex between trypanosomal triosephosphate isomerase and N-hydroxy-4-phosphono-butanamide: binding at the active site despite an "open" flexible loop conformation.
Protein Sci., 1, 1992
6MBY
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BU of 6mby by Molmil
Carbonic Anhydrase II in complex with Ferulic Acid
Descriptor: 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Lomelino, C.L, McKenna, R.
Deposit date:2018-08-30
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.496 Å)
Cite:Carbonic anhydrase II in complex with carboxylic acid-based inhibitors.
Acta Crystallogr F Struct Biol Commun, 75, 2019
6MBV
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BU of 6mbv by Molmil
Carbonic Anhydrase II in complex with Nicotinic Acid
Descriptor: Carbonic anhydrase 2, GLYCEROL, NICOTINIC ACID, ...
Authors:Lomelino, C.L, McKenna, R.
Deposit date:2018-08-30
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.695 Å)
Cite:Carbonic anhydrase II in complex with carboxylic acid-based inhibitors.
Acta Crystallogr F Struct Biol Commun, 75, 2019
1AG1
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BU of 1ag1 by Molmil
MONOHYDROGEN PHOSPHATE BINDING TO TRYPANOSOMAL TRIOSEPHOSPHATE ISOMERASE
Descriptor: PHOSPHATE ION, TRIOSEPHOSPHATE ISOMERASE
Authors:Verlinde, C.L.M.J, Hol, W.G.J.
Deposit date:1997-03-28
Release date:1997-06-16
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Anion binding at the active site of trypanosomal triosephosphate isomerase. Monohydrogen phosphate does not mimic sulphate.
Eur.J.Biochem., 198, 1991
5EIJ
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BU of 5eij by Molmil
Carbonic Anhydrase II in complex with Sulfonamide Inhibitor
Descriptor: 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Lomelino, C.L, Mahon, B.P, McKenna, R.
Deposit date:2015-10-29
Release date:2016-11-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Kinetic and X-ray crystallographic investigations on carbonic anhydrase isoforms I, II, IX and XII of a thioureido analog of SLC-0111.
Bioorg. Med. Chem., 24, 2016
6CJV
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BU of 6cjv by Molmil
Carbonic anhydrase IX-mimic in complex with sucralose
Descriptor: 4-chloro-4-deoxy-alpha-D-galactopyranose-(1-2)-1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose, Carbonic anhydrase 2, ZINC ION
Authors:Lomelino, C.L, Murray, A.B, McKenna, R.
Deposit date:2018-02-26
Release date:2018-08-08
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.547 Å)
Cite:Sweet Binders: Carbonic Anhydrase IX in Complex with Sucralose.
ACS Med Chem Lett, 9, 2018
5DMA
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BU of 5dma by Molmil
Crystal structure of C-terminal tudor domain in PcrA/UvrD helicase
Descriptor: ATP-dependent DNA helicase PcrA
Authors:Lin, C.L, Dillingham, M, Wigley, D.
Deposit date:2015-09-08
Release date:2016-09-28
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:The structure and function of an RNA polymerase interaction domain in the PcrA/UvrD helicase.
Nucleic Acids Res., 45, 2017
4ZWI
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BU of 4zwi by Molmil
Surface Lysine Acetylated Human Carbonic Anhydrase II in Complex with a Sulfamate-Based Inhibitor
Descriptor: (6R)-1-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Lomelino, C.L, Mahon, B.P, McKenna, M.
Deposit date:2015-05-19
Release date:2015-08-26
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Observed surface lysine acetylation of human carbonic anhydrase II expressed in Escherichia coli.
Protein Sci., 24, 2015
6B5A
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BU of 6b5a by Molmil
Carbonic anhydrase IX-mimic in complex with nitrogenous base-bearing benezenesulfonamide
Descriptor: 2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide, Carbonic anhydrase 2, ZINC ION
Authors:Lomelino, C.L, McKenna, R.M.
Deposit date:2017-09-28
Release date:2018-09-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.622 Å)
Cite:Discovery of New Sulfonamide Carbonic Anhydrase IX Inhibitors Incorporating Nitrogenous Bases.
ACS Med Chem Lett, 8, 2017
6B59
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BU of 6b59 by Molmil
Carbonic anhydrase II in complex with nitrogenous base-bearing benezenesulfonamide
Descriptor: 2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Lomelino, C.L, McKenna, R.M.
Deposit date:2017-09-28
Release date:2018-09-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.638 Å)
Cite:Discovery of New Sulfonamide Carbonic Anhydrase IX Inhibitors Incorporating Nitrogenous Bases.
ACS Med Chem Lett, 8, 2017
5WLU
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BU of 5wlu by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
Descriptor: 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic Anhydrase IX-mimic, ZINC ION
Authors:Lomelino, C.L, Andring, J.T, McKenna, R.
Deposit date:2017-07-27
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs
To Be Published
5WLV
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BU of 5wlv by Molmil
Carbonic Anhydrase II in complex with aryloxy-2-hydroxypropylammine sulfonamide
Descriptor: 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Lomelino, C.L, Andring, J.T, McKenna, R.
Deposit date:2017-07-27
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
5WLR
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BU of 5wlr by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
Descriptor: 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic Anhydrase IX-mimic, GLYCEROL, ...
Authors:Lomelino, C.L, Andring, J.T, McKenna, R.
Deposit date:2017-07-27
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs
To Be Published
5WLT
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BU of 5wlt by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
Descriptor: 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Lomelino, C.L, Andring, J.T, McKenna, R.
Deposit date:2017-07-27
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
1GYP
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BU of 1gyp by Molmil
CRYSTAL STRUCTURE OF GLYCOSOMAL GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE FROM LEISHMANIA MEXICANA: IMPLICATIONS FOR STRUCTURE-BASED DRUG DESIGN AND A NEW POSITION FOR THE INORGANIC PHOSPHATE BINDING SITE
Descriptor: GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PHOSPHATE ION
Authors:Kim, H, Feil, I.K, Verlinde, C.L.M.J, Petra, P.H, Hol, W.G.J.
Deposit date:1995-08-01
Release date:1995-12-07
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of glycosomal glyceraldehyde-3-phosphate dehydrogenase from Leishmania mexicana: implications for structure-based drug design and a new position for the inorganic phosphate binding site.
Biochemistry, 34, 1995
1EII
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BU of 1eii by Molmil
NMR STRUCTURE OF HOLO CELLULAR RETINOL-BINDING PROTEIN II
Descriptor: CELLULAR RETINOL-BINDING PROTEIN II, RETINOL
Authors:Lu, J, Lin, C.L, Tang, C, Ponder, J.W, Kao, J.L, Cistola, D.P, Li, E.
Deposit date:2000-02-25
Release date:2000-08-09
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Binding of retinol induces changes in rat cellular retinol-binding protein II conformation and backbone dynamics.
J.Mol.Biol., 300, 2000
4ZWZ
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BU of 4zwz by Molmil
Engineered Carbonic Anhydrase IX mimic in complex with a glucosyl sulfamate inhibitor
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ...
Authors:Mahon, B.P, Lomelino, C.L, Driscoll, J.M, McKenna, R.
Deposit date:2015-05-19
Release date:2015-08-05
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates.
J.Med.Chem., 58, 2015
4ZWY
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BU of 4zwy by Molmil
Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor
Descriptor: (6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Mahon, B.P, Lomelino, C.L, Driscoll, J.M, McKenna, R.
Deposit date:2015-05-19
Release date:2015-08-05
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates.
J.Med.Chem., 58, 2015
4ZX1
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BU of 4zx1 by Molmil
Engineered Carbonic Anhydrase IX mimic in complex with a glucosyl sulfamate inhibitor
Descriptor: (6R)-5-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Mahon, B.P, Lomelino, C.L, Salguero, A.L, McKenna, R.
Deposit date:2015-05-20
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.501 Å)
Cite:Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates
J. Med. Chem., 58, 2015
4ZX0
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BU of 4zx0 by Molmil
Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor
Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
Authors:Mahon, B.P, Lomelino, C.L, Pinard, M.A, McKenna, R.
Deposit date:2015-05-19
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates
J. Med. Chem., 58, 2015
4ZWX
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BU of 4zwx by Molmil
Engineered Carbonic Anhydrase IX mimic in complex with glucosyl sulfamate inhibitor
Descriptor: (1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Mahon, B.P, Lomelino, C.L, Salguero, A.L, McKenna, R.
Deposit date:2015-05-19
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.696 Å)
Cite:Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates.
J.Med.Chem., 58, 2015
1RDP
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BU of 1rdp by Molmil
Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV3
Descriptor: 1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBU TENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO-PROPANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, TRIETHYLENE GLYCOL, ...
Authors:Pickens, J.C, Mitchell, D.D, Liu, J, Tan, X, Zhang, Z, Verlinde, C.L, Hol, W.G, Fan, E.
Deposit date:2003-11-05
Release date:2004-10-26
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Nonspanning bivalent ligands as improved surface receptor binding inhibitors of the cholera toxin B pentamer.
Chem.Biol., 11, 2004
1RD9
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BU of 1rd9 by Molmil
Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV2
Descriptor: 1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONYLOXY)-2-AMINO-PROPANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HEXAETHYLENE GLYCOL, ...
Authors:Pickens, J.C, Mitchell, D.D, Liu, J, Tan, X, Zhang, Z, Verlinde, C.L, Hol, W.G, Fan, E.
Deposit date:2003-11-05
Release date:2004-10-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Nonspanning bivalent ligands as improved surface receptor binding inhibitors of the cholera toxin B pentamer.
Chem.Biol., 11, 2004
1RCV
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BU of 1rcv by Molmil
Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV1
Descriptor: [3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NITRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPERAZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE, cholera toxin B protein (CTB)
Authors:Pickens, J.C, Mitchell, D.D, Liu, J, Tan, X, Zhang, Z, Verlinde, C.L, Hol, W.G, Fan, E.
Deposit date:2003-11-04
Release date:2004-10-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Nonspanning bivalent ligands as improved surface receptor binding inhibitors of the cholera toxin B pentamer.
Chem.Biol., 11, 2004

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