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4JER
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1.1A RESOLUTION APO STRUCTURE OF THE HEMOPHORE HASA FROM YERSINIA PESTIS (TETRAGONAL FORM)
Descriptor:Hemophore HasA, SODIUM ION
Authors:Kumar, R., Lovell, S., Battaile, K.P., Rivera, M.
Deposit date:2013-02-27
Release date:2013-04-24
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change.
Biochemistry, 52, 2013
4JES
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1.6A RESOLUTION APO STRUCTURE OF THE HEMOPHORE HASA FROM YERSINIA PESTIS (HEXAGONAL FORM)
Descriptor:Hemophore HasA, MALONATE ION, HEXAETHYLENE GLYCOL, ...
Authors:Kumar, R., Lovell, S., Battaile, K.P., Rivera, M.
Deposit date:2013-02-27
Release date:2013-04-24
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change.
Biochemistry, 52, 2013
4JET
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2.2A RESOLUTION STRUCTURE OF HOLO HEMOPHORE HASA FROM YERSINIA PESTIS
Descriptor:Hemophore HasA, PROTOPORPHYRIN IX CONTAINING FE, CHLORIDE ION
Authors:Kumar, R., Lovell, S., Battaile, K.P., Rivera, M.
Deposit date:2013-02-27
Release date:2013-04-24
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change.
Biochemistry, 52, 2013
5IQW
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1.95A RESOLUTION STRUCTURE OF APO HASAP (R33A) FROM PSEUDOMONAS AERUGINOSA
Descriptor:Heme acquisition protein HasAp, ACETATE ION, CADMIUM ION
Authors:Kumar, R., Lovell, S., Battaile, K.P., Yao, H., Rivera, M.
Deposit date:2016-03-11
Release date:2016-04-20
Last modified:2019-11-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Replacing Arginine 33 for Alanine in the Hemophore HasA from Pseudomonas aeruginosa Causes Closure of the H32 Loop in the Apo-Protein.
Biochemistry, 55, 2016
5IQX
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1.05A RESOLUTION STRUCTURE OF HOLO HASAP (R33A) FROM PSEUDOMONAS AERUGINOSA
Descriptor:Heme acquisition protein HasAp, PROTOPORPHYRIN IX CONTAINING FE, D-MALATE, ...
Authors:Kumar, R., Lovell, S., Battaile, K.P., Yao, H., Rivera, M.
Deposit date:2016-03-11
Release date:2016-04-20
Last modified:2019-11-27
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Replacing Arginine 33 for Alanine in the Hemophore HasA from Pseudomonas aeruginosa Causes Closure of the H32 Loop in the Apo-Protein.
Biochemistry, 55, 2016
5NJX
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HUMAN FKBP51 PROTEIN IN COMPLEX WITH C-TERMINAL PEPTIDE OF HUMAN HSP 90-ALPHA
Descriptor:Peptidyl-prolyl cis-trans isomerase FKBP5, HSP90AA1 protein, SULFATE ION
Authors:Kumar, R., Moche, M., Winblad, B., Pavlov, P.
Deposit date:2017-03-30
Release date:2017-11-08
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Combined x-ray crystallography and computational modeling approach to investigate the Hsp90 C-terminal peptide binding to FKBP51.
Sci Rep, 7, 2017
5OMP
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HUMAN FKBP5 PROTEIN
Descriptor:Peptidyl-prolyl cis-trans isomerase FKBP5, SULFATE ION
Authors:Kumar, R., Moche, M., Winblad, B., Pavlov, P.
Deposit date:2017-08-01
Release date:2017-11-08
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Combined x-ray crystallography and computational modeling approach to investigate the Hsp90 C-terminal peptide binding to FKBP51.
Sci Rep, 7, 2017
6I74
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GALECTIN-3C IN COMPLEX WITH SUBSTITUTED POLYFLUOROARYL MONOTHIOGALACTOSIDE DERIVATIVE 1
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (0.959 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6I75
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GALECTIN-3C IN COMPLEX WITH SUBSTITUTED POLYFLUOROARYL MONOTHIOGALACTOSIDE DERIVATIVE 2
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (1.171 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6I76
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GALECTIN-3C IN COMPLEX WITH SUBSTITUTED POLYFLUOROARYL MONOTHIOGALACTOSIDE DERIVATIVE-3
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azido-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6I77
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GALECTIN-3C IN COMPLEX WITH SUBSTITUTED POLYFLUOROARYL MONOTHIOGALACTOSIDE DERIVATIVE-4
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (1.219 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6I78
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GALECTIN-3C IN COMPLEX WITH SUBSTITUTED POLYFLUOROARYL MONOTHIOGALACTOSIDE DERIVATIVE 5
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6QLN
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GALECTIN-3C IN COMPLEX WITH FLUOROARYL TRIAZOLE MONOTHIOGALACTOSIDE DERIVATIVE 2
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2019-08-28
Method:X-RAY DIFFRACTION (1 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLO
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GALECTIN-3C IN COMPLEX WITH SUBSTITUTED FLUOROARYLTRIAZOLE MONOTHIOGALACTOSIDE DERIVATIVE 1
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, CHLORIDE ION
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2019-08-28
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLP
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GALECTIN-3C IN COMPLEX WITH SUBSTITUTED POLYFLUOROARYL MONOTHIOGALACTOSIDE DERIVATIVE 3
Descriptor:Galectin-3, TRIETHYLENE GLYCOL, (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, ...
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2019-08-28
Method:X-RAY DIFFRACTION (1.081 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLQ
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GALECTIN-3C IN COMPLEX WITH FLUOROARYLTRIAZOLE MONOTHIOGALACTOSIDE DERIVATIVE 4
Descriptor:Galectin-3, DI(HYDROXYETHYL)ETHER, (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, ...
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2019-08-28
Method:X-RAY DIFFRACTION (1.079 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLR
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GALECTIN-3C IN COMPLEX WITH FLUOROARYLTRIAZOLE MONOTHIOGALACTOSIDE DERIVATIVE 5
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, CHLORIDE ION
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2019-08-28
Method:X-RAY DIFFRACTION (0.97 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLS
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GALECTIN-3C IN COMPLEX WITH FLUOROARYLTRIAZOLE MONOTHIOGALACTOSIDE DERIVATIVE 6
Descriptor:Galectin-3, (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol, CHLORIDE ION
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2019-08-28
Method:X-RAY DIFFRACTION (1.047 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLT
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GALECTIN-3C IN COMPLEX WITH FLUOROARYLTRIAZOLE MONOTHIOGALACTOSIDE DERIVATIVE-7
Descriptor:Galectin-3, DI(HYDROXYETHYL)ETHER, (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2019-08-28
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLU
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GALECTIN-3C IN COMPLEX WITH FLUOROARYLTRIAZOLE MONOTHIOGALACTOSIDE DERIVATIVE-8
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluoranyl-3-methyl-phenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, CHLORIDE ION
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2019-08-28
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
4O6Q
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0.95A RESOLUTION STRUCTURE OF THE HEMOPHORE HASA FROM PSEUDOMONAS AERUGINOSA (Y75A MUTANT)
Descriptor:HasAp, FORMIC ACID, PROTOPORPHYRIN IX CONTAINING FE
Authors:Lovell, S., Kumar, R., Battaile, K.P., Matsumura, H., Yao, H., Rodriguez, J.C., Moenne-Loccoz, P., Rivera, M.
Deposit date:2013-12-23
Release date:2014-03-26
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Replacing the Axial Ligand Tyrosine 75 or Its Hydrogen Bond Partner Histidine 83 Minimally Affects Hemin Acquisition by the Hemophore HasAp from Pseudomonas aeruginosa.
Biochemistry, 53, 2014
4O6S
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1.32A RESOLUTION STRUCTURE OF THE HEMOPHORE HASA FROM PSEUDOMONAS AERUGINOSA (H83A MUTANT, ZINC BOUND)
Descriptor:HasAp, 1,2-ETHANEDIOL, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Lovell, S., Kumar, R., Battaile, K.P., Matsumura, H., Yao, H., Rodriguez, J.C., Moenne-Loccoz, P., Rivera, M.
Deposit date:2013-12-23
Release date:2014-03-26
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Replacing the Axial Ligand Tyrosine 75 or Its Hydrogen Bond Partner Histidine 83 Minimally Affects Hemin Acquisition by the Hemophore HasAp from Pseudomonas aeruginosa.
Biochemistry, 53, 2014
4O6T
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1.25A RESOLUTION STRUCTURE OF THE HEMOPHORE HASA FROM PSEUDOMONAS AERUGINOSA (H83A MUTANT, PH 5.4)
Descriptor:HasAp, 1,2-ETHANEDIOL, PROTOPORPHYRIN IX CONTAINING FE
Authors:Lovell, S., Kumar, R., Battaile, K.P., Matsumura, H., Yao, H., Rodriguez, J.C., Moenne-Loccoz, P., Rivera, M.
Deposit date:2013-12-23
Release date:2014-03-26
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Replacing the Axial Ligand Tyrosine 75 or Its Hydrogen Bond Partner Histidine 83 Minimally Affects Hemin Acquisition by the Hemophore HasAp from Pseudomonas aeruginosa.
Biochemistry, 53, 2014
4O6U
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0.89A RESOLUTION STRUCTURE OF THE HEMOPHORE HASA FROM PSEUDOMONAS AERUGINOSA (H83A MUTANT)
Descriptor:HasAp, 1,2-ETHANEDIOL, PROTOPORPHYRIN IX CONTAINING FE
Authors:Lovell, S., Kumar, R., Battaile, K.P., Matsumura, H., Yao, H., Rodriguez, J.C., Moenne-Loccoz, P., Rivera, M.
Deposit date:2013-12-23
Release date:2014-03-26
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (0.89 Å)
Cite:Replacing the Axial Ligand Tyrosine 75 or Its Hydrogen Bond Partner Histidine 83 Minimally Affects Hemin Acquisition by the Hemophore HasAp from Pseudomonas aeruginosa.
Biochemistry, 53, 2014
5ODY
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GALECTIN-3C IN COMPLEX WITH DITHIOGALACTOSIDE DERIVATIVE
Descriptor:Galectin-3, 5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2017-07-07
Release date:2018-05-23
Method:X-RAY DIFFRACTION (1.149 Å)
Cite:Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.
J. Med. Chem., 61, 2018