Author results

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:2017-11-01
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:2017-11-01
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
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
1SV9
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CRYSTAL STRUCTURE OF THE COMPLEX FORMED BETWEEN GROUPII PHOSPHOLIPASE A2 AND ANTI-INFLAMMATORY AGENT 2-[(2,6-DICHLOROPHENYL)AMINO] BENZENEACETIC ACID AT 2.7A RESOLUTION
Descriptor:Phospholipase A2, 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID
Authors:Senthil kumar, R., Singh, N., Ethayathulla, A.S., Prem kumar, R., Sharma, S., Singh, T.P.
Deposit date:2004-03-29
Release date:2004-04-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Crystal structure of the complex formed between group II phospholipase A2 and anti-inflammatory agent 2-[(2,6-Dichlorophenyl)amino] benzeneacetic acid at 2.7A resolution
To be Published
1SQY
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STRUCTURE OF HUMAN DIFERRIC LACTOFERRIN AT 2.5A RESOLUTION USING CRYSTALS GROWN AT PH 6.5
Descriptor:lactoferrin, N-ACETYL-D-GLUCOSAMINE, FE (III) ION, ...
Authors:Vikram, P., Prem Kumar, R., Singh, N., Kumar, J., Ethayathulla, A.S., Sharma, S., Kaur, P., Singh, T.P.
Deposit date:2004-03-22
Release date:2004-04-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of human diferric lactoferrin at 2.5A resolution using crystals grown at pH 6.5.
To be Published
1SYT
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CRYSTAL STRUCTURE OF SIGNALLING PROTEIN FROM GOAT SPG-40 IN THE PRESENSE OF N,N',N''-TRIACETYL-CHITOTRIOSE AT 2.6A RESOLUTION
Descriptor:BP40, N-ACETYL-D-GLUCOSAMINE, ALPHA-D-MANNOSE
Authors:Kumar, J., Prem Kumar, R., Srivastava, D.B., Sharma, S., Singh, T.P.
Deposit date:2004-04-02
Release date:2004-04-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of signalling protein from goat SPG-40 in the presense of N,N',N''-triacetyl-chitotriose at 2.6A resolution
to be published
1SQ0
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CRYSTAL STRUCTURE OF THE COMPLEX OF THE WILD-TYPE VON WILLEBRAND FACTOR A1 DOMAIN AND GLYCOPROTEIN IB ALPHA AT 2.6 ANGSTROM RESOLUTION
Descriptor:Von Willebrand factor (vWF) [Contains: Von Willebrand antigen II], Platelet glycoprotein Ib alpha chain (Glycoprotein Ibalpha) (GP-Ib alpha) (GPIbA) (GPIb-alpha) (CD42B-alpha) (CD42B) [Contains: Glycocalicin]
Authors:Dumas, J.J., Kumar, R., McDonagh, T., Sullivan, F., Stahl, M.L., Somers, W.S., Mosyak, L.
Deposit date:2004-03-17
Release date:2004-04-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of the wild-type von Willebrand factor A1-glycoprotein Ibalpha complex reveals conformation differences with a complex bearing von Willebrand disease mutations
J.Biol.Chem., 279, 2004
2PGH
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STRUCTURE DETERMINATION OF AQUOMET PORCINE HEMOGLOBIN AT 2.8 ANGSTROM RESOLUTION
Descriptor:HEMOGLOBIN (AQUO MET) (ALPHA CHAIN), HEMOGLOBIN (AQUO MET) (BETA CHAIN), PROTOPORPHYRIN IX CONTAINING FE
Authors:Katz, D.S., White, S.P., Huang, W., Kumar, R., Christianson, D.W.
Deposit date:1994-09-16
Release date:1994-11-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure determination of aquomet porcine hemoglobin at 2.8 A resolution.
J.Mol.Biol., 244, 1994
2DVC
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STRUCTURE OF THE BOVINE LACTOFERRIN C-LOBE COMPLEX WITH SUCROSE AT 3.0 A RESOLUTION
Descriptor:Lactotransferrin, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Mir, R., Prem Kumar, R., Bhardwaj, R., Ethayathulla, A.S., Sinha, M., Singh, N., Bhushan, A., Sharma, S., Kaur, P., Singh, T.P.
Deposit date:2006-07-31
Release date:2006-08-15
Last modified:2018-07-25
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of the bovine lactoferrin C-lobe complex with sucrose at 3.0 A resolution
To be Published
3EKK
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INSULIN RECEPTOR KINASE COMPLEXED WITH AN INHIBITOR
Descriptor:Insulin receptor, 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide
Authors:Chamberlain, S., Atkins, C., Deanda, F., Dumble, M., Gerding, R., Groy, A., Korenchuk, S., Kumar, R., Lei, H., Mook, R., Moorthy, G., Redman, A., Rowland, J., Sabbatini, P., Shewchuk, L.
Deposit date:2008-09-19
Release date:2008-12-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidines: Potent inhibitors of the IGF-1R receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3EKN
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INSULIN RECEPTOR KINASE COMPLEXED WITH AN INHIBITOR
Descriptor:Insulin receptor, 2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
Authors:Chamberlain, S., Atkins, C., Deanda, F., Dumble, M., Gerding, R., Groy, A., Korenchuk, S., Kumar, R., Lei, H., Mook, R., Moorthy, G., Redman, A., Rowland, J., Shewchuk, L.
Deposit date:2008-09-19
Release date:2008-12-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity.
Bioorg.Med.Chem.Lett., 19, 2009