Author results

5IBO
  • Download 5ibo
  • View 5ibo
Molmil generated image of 5ibo
1.95A RESOLUTION STRUCTURE OF NANOLUC LUCIFERASE
Descriptor:Oplophorus-luciferin 2-monooxygenase catalytic subunit, DECANOIC ACID
Authors:Lovell, S., Mehzabeen, N., Battaile, K.P., Wood, M.G., Encell, L.P., Wood, K.V.
Deposit date:2016-02-22
Release date:2016-04-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:To be determined
To be published
4HIL
  • Download 4hil
  • View 4hil
Molmil generated image of 4hil
1.25A RESOLUTION STRUCTURE OF RAT TYPE B CYTOCHROME B5
Descriptor:Cytochrome b5 type B, PROTOPORPHYRIN IX CONTAINING FE, SODIUM ION
Authors:Lovell, S., Battaile, K.P., Parthasarathy, S., Sun, N., Terzyan, S., Zhang, X., Rivera, M., Kuczera, K., Benson, D.R.
Deposit date:2012-10-11
Release date:2013-10-16
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:1.25A Resolution Structure of Rat Type B Cytochrome b5
To be Published
4HIN
  • Download 4hin
  • View 4hin
Molmil generated image of 4hin
2.4A RESOLUTION STRUCTURE OF BOVINE CYTOCHROME B5 (S71L)
Descriptor:Cytochrome b5, PROTOPORPHYRIN IX CONTAINING FE, COPPER (II) ION
Authors:Lovell, S., Battaile, K.P., Parthasarathy, S., Sun, N., Terzyan, S., Zhang, X., Rivera, M., Kuczera, K., Benson, D.R.
Deposit date:2012-10-11
Release date:2013-10-16
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:2.4A Resolution Structure of Bovine Cytochrome b5 (S71L)
To be Published
4JBG
  • Download 4jbg
  • View 4jbg
Molmil generated image of 4jbg
1.75A RESOLUTION STRUCTURE OF A THERMOSTABLE ALCOHOL DEHYDROGENASE FROM PYROBACULUM AEROPHILUM
Descriptor:Alcohol dehydrogenase (Zinc), ZINC ION, PHOSPHATE ION, ...
Authors:Lovell, S., Battaile, K.P., Vitale, A., Throne, N., Hu, X., Shen, M., D'Auria, S., Auld, D.S.
Deposit date:2013-02-19
Release date:2013-06-19
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.
Plos One, 8, 2013
4JBH
  • Download 4jbh
  • View 4jbh
Molmil generated image of 4jbh
2.2A RESOLUTION STRUCTURE OF COBALT AND ZINC BOUND THERMOSTABLE ALCOHOL DEHYDROGENASE FROM PYROBACULUM AEROPHILUM
Descriptor:Alcohol dehydrogenase (Zinc), ZINC ION, COBALT (II) ION, ...
Authors:Lovell, S., Battaile, K.P., Vitale, A., Throne, N., Hu, X., Shen, M., D'Auria, S., Auld, D.S.
Deposit date:2013-02-19
Release date:2013-06-19
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.
Plos One, 8, 2013
4JBI
  • Download 4jbi
  • View 4jbi
Molmil generated image of 4jbi
2.35A RESOLUTION STRUCTURE OF NADPH BOUND THERMOSTABLE ALCOHOL DEHYDROGENASE FROM PYROBACULUM AEROPHILUM
Descriptor:Alcohol dehydrogenase (Zinc), NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ZINC ION
Authors:Lovell, S., Battaile, K.P., Vitale, A., Throne, N., Hu, X., Shen, M., D'Auria, S., Auld, D.S.
Deposit date:2013-02-19
Release date:2013-06-19
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.
Plos One, 8, 2013
4JBU
  • Download 4jbu
  • View 4jbu
Molmil generated image of 4jbu
1.65A STRUCTURE OF THE T3SS TIP PROTEIN LCRV (G28-D322, C273S) FROM YERSINIA PESTIS
Descriptor:Virulence-associated V antigen, TETRAETHYLENE GLYCOL
Authors:Lovell, S., Chaudhury, S., Battaile, K.P., Plano, G., De Guzman, R.N.
Deposit date:2013-02-20
Release date:2013-05-08
Last modified:2013-07-10
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure of the Yersinia pestis tip protein LcrV refined to 1.65A resolution
Acta Crystallogr.,Sect.F, 69, 2013
4JPO
  • Download 4jpo
  • View 4jpo
Molmil generated image of 4jpo
5A RESOLUTION STRUCTURE OF PROTEASOME ASSEMBLY CHAPERONE HSM3 IN COMPLEX WITH A C-TERMINAL FRAGMENT OF RPT1
Descriptor:DNA mismatch repair protein HSM3, 26S protease regulatory subunit 7 homolog
Authors:Lovell, S., Battaile, K.P., Singh, R., Roelofs, J.
Deposit date:2013-03-19
Release date:2013-04-10
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (5 Å)
Cite:Reconfiguration of the proteasome during chaperone-mediated assembly.
Nature, 497, 2013
4MLO
  • Download 4mlo
  • View 4mlo
Molmil generated image of 4mlo
1.65A RESOLUTION STRUCTURE OF TOXT FROM VIBRIO CHOLERAE (P21 FORM)
Descriptor:TCP pilus virulence regulatory protein, CHLORIDE ION, PALMITOLEIC ACID
Authors:Lovell, S., Wehmeyer, G., Battaile, K.P., Li, J., Egan, S.
Deposit date:2013-09-06
Release date:2016-04-20
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:1.65 angstrom resolution structure of the AraC-family transcriptional activator ToxT from Vibrio cholerae.
Acta Crystallogr F Struct Biol Commun, 72, 2016
4O8H
  • Download 4o8h
  • View 4o8h
Molmil generated image of 4o8h
0.85A RESOLUTION STRUCTURE OF PEG 400 BOUND CYCLOPHILIN D
Descriptor:Peptidyl-prolyl cis-trans isomerase F, mitochondrial, DI(HYDROXYETHYL)ETHER, ...
Authors:Lovell, S., Valasani, K.R., Battaile, K.P., Wang, C., Yan, S.S.
Deposit date:2013-12-27
Release date:2014-06-11
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (0.85 Å)
Cite:High-resolution crystal structures of two crystal forms of human cyclophilin D in complex with PEG 400 molecules.
Acta Crystallogr F Struct Biol Commun, 70, 2014
4O8I
  • Download 4o8i
  • View 4o8i
Molmil generated image of 4o8i
1.45A RESOLUTION STRUCTURE OF PEG 400 BOUND CYCLOPHILIN D
Descriptor:Peptidyl-prolyl cis-trans isomerase F, mitochondrial, PENTAETHYLENE GLYCOL
Authors:Lovell, S., Valasani, K.R., Battaile, K.P., Wang, C., Yan, S.S.
Deposit date:2013-12-27
Release date:2014-06-11
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:High-resolution crystal structures of two crystal forms of human cyclophilin D in complex with PEG 400 molecules.
Acta Crystallogr F Struct Biol Commun, 70, 2014
5WKJ
  • Download 5wkj
  • View 5wkj
Molmil generated image of 5wkj
2.05 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR GC376
Descriptor:Orf1a protein, CALCIUM ION, (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, ...
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Kim, Y., Rathnayake, A.D., Chang, K.O., Groutas, W.C.
Deposit date:2017-07-25
Release date:2018-04-04
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
5WKK
  • Download 5wkk
  • View 5wkk
Molmil generated image of 5wkk
1.55 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR GC813
Descriptor:Orf1a protein, TETRAETHYLENE GLYCOL, MAGNESIUM ION, ...
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Kim, Y., Rathnayake, A.D., Chang, K.O., Groutas, W.C.
Deposit date:2017-07-25
Release date:2018-04-04
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
5WKL
  • Download 5wkl
  • View 5wkl
Molmil generated image of 5wkl
1.85 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH PIPERIDINE-BASED PEPTIDOMIMETIC INHIBITOR 17
Descriptor:Orf1a protein, (1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Kim, Y., Rathnayake, A.D., Chang, K.O., Groutas, W.C.
Deposit date:2017-07-25
Release date:2018-04-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
5WKM
  • Download 5wkm
  • View 5wkm
Molmil generated image of 5wkm
2.25 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH PIPERIDINE-BASED PEPTIDOMIMETIC INHIBITOR 21
Descriptor:Orf1a protein, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Kim, Y., Rathnayake, A.D., Chang, K.O., Groutas, W.C.
Deposit date:2017-07-25
Release date:2018-04-04
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
6NLF
  • Download 6nlf
  • View 6nlf
Molmil generated image of 6nlf
1.45 A RESOLUTION STRUCTURE OF APO BFRB FROM PSEUDOMONAS AERUGINOSA
Descriptor:Ferroxidase, POTASSIUM ION
Authors:Lovell, S., Punchi-Hewage, A., Battaile, K.P., Yao, H., Nammalwar, B., Gnanasekaran, K.K., Bunce, R.A., Reitz, A.B., Rivera, M.
Deposit date:2019-01-08
Release date:2019-05-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Small molecule inhibitors of the BfrB-Bfd interaction decrease Pseudomonas aeruginosa fitness and potentiate fluoroquinolone activity.
J.Am.Chem.Soc., 2019
6NLG
  • Download 6nlg
  • View 6nlg
Molmil generated image of 6nlg
1.50 A RESOLUTION STRUCTURE OF BFRB (C89S/K96C) FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A SMALL MOLECULE FRAGMENT (ANALOG 1)
Descriptor:Bacterioferritin, 5-hydroxy-1H-isoindole-1,3(2H)-dione, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Lovell, S., Punchi-Hewage, A., Battaile, K.P., Yao, H., Nammalwar, B., Gnanasekaran, K.K., Bunce, R.A., Reitz, A.B., Rivera, M.
Deposit date:2019-01-08
Release date:2019-05-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Small molecule inhibitors of the BfrB-Bfd interaction decrease Pseudomonas aeruginosa fitness and potentiate fluoroquinolone activity.
J.Am.Chem.Soc., 2019
6NLI
  • Download 6nli
  • View 6nli
Molmil generated image of 6nli
1.90 A RESOLUTION STRUCTURE OF WT BFRB FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A PROTEIN-PROTEIN INTERACTION INHIBITOR (ANALOG 11)
Descriptor:Ferroxidase, FE (II) ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Lovell, S., Punchi-Hewage, A., Battaile, K.P., Yao, H., Nammalwar, B., Gnanasekaran, K.K., Bunce, R.A., Reitz, A.B., Rivera, M.
Deposit date:2019-01-08
Release date:2019-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Small molecule inhibitors of the BfrB-Bfd interaction decrease Pseudomonas aeruginosa fitness and potentiate fluoroquinolone activity.
J.Am.Chem.Soc., 2019
6NLJ
  • Download 6nlj
  • View 6nlj
Molmil generated image of 6nlj
1.65 A RESOLUTION STRUCTURE OF APO BFRB FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A PROTEIN-PROTEIN INTERACTION INHIBITOR (ANALOG 12)
Descriptor:Ferroxidase, POTASSIUM ION, 4-{[(3-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
Authors:Lovell, S., Punchi-Hewage, A., Battaile, K.P., Yao, H., Nammalwar, B., Gnanasekaran, K.K., Bunce, R.A., Reitz, A.B., Rivera, M.
Deposit date:2019-01-08
Release date:2019-05-08
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Small molecule inhibitors of the BfrB-Bfd interaction decrease Pseudomonas aeruginosa fitness and potentiate fluoroquinolone activity.
J.Am.Chem.Soc., 2019
6NLK
  • Download 6nlk
  • View 6nlk
Molmil generated image of 6nlk
1.85 A RESOLUTION STRUCTURE OF WT BFRB FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A PROTEIN-PROTEIN INTERACTION INHIBITOR (ANALOG 13)
Descriptor:Ferroxidase, FE (II) ION, 4-{[3-(4-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, ...
Authors:Lovell, S., Punchi-Hewage, A., Battaile, K.P., Yao, H., Nammalwar, B., Gnanasekaran, K.K., Bunce, R.A., Reitz, A.B., Rivera, M.
Deposit date:2019-01-08
Release date:2019-05-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Small molecule inhibitors of the BfrB-Bfd interaction decrease Pseudomonas aeruginosa fitness and potentiate fluoroquinolone activity.
J.Am.Chem.Soc., 2019
6NLL
  • Download 6nll
  • View 6nll
Molmil generated image of 6nll
1.80 A RESOLUTION STRUCTURE OF WT BFRB FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A PROTEIN-PROTEIN INTERACTION INHIBITOR (ANALOG 14)
Descriptor:Ferroxidase, 4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, TETRAETHYLENE GLYCOL, ...
Authors:Lovell, S., Punchi-Hewage, A., Battaile, K.P., Yao, H., Nammalwar, B., Gnanasekaran, K.K., Bunce, R.A., Reitz, A.B., Rivera, M.
Deposit date:2019-01-08
Release date:2019-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Small molecule inhibitors of the BfrB-Bfd interaction decrease Pseudomonas aeruginosa fitness and potentiate fluoroquinolone activity.
J.Am.Chem.Soc., 2019
6NLM
  • Download 6nlm
  • View 6nlm
Molmil generated image of 6nlm
1.90 A RESOLUTION STRUCTURE OF WT BFRB FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A PROTEIN-PROTEIN INTERACTION INHIBITOR (ANALOG 15)
Descriptor:Ferroxidase, FE (II) ION, 4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, ...
Authors:Lovell, S., Punchi-Hewage, A., Battaile, K.P., Yao, H., Nammalwar, B., Gnanasekaran, K.K., Bunce, R.A., Reitz, A.B., Rivera, M.
Deposit date:2019-01-08
Release date:2019-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Small molecule inhibitors of the BfrB-Bfd interaction decrease Pseudomonas aeruginosa fitness and potentiate fluoroquinolone activity.
J.Am.Chem.Soc., 2019
6NLN
  • Download 6nln
  • View 6nln
Molmil generated image of 6nln
1.60 A RESOLUTION STRUCTURE OF WT BFRB FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A PROTEIN-PROTEIN INTERACTION INHIBITOR (ANALOG 16)
Descriptor:Ferroxidase, FE (II) ION, 4-{[3-(3-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, ...
Authors:Lovell, S., Punchi-Hewage, A., Battaile, K.P., Yao, H., Nammalwar, B., Gnanasekaran, K.K., Bunce, R.A., Reitz, A.B., Rivera, M.
Deposit date:2019-01-08
Release date:2019-05-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Small molecule inhibitors of the BfrB-Bfd interaction decrease Pseudomonas aeruginosa fitness and potentiate fluoroquinolone activity.
J.Am.Chem.Soc., 2019
2RHH
  • Download 2rhh
  • View 2rhh
Molmil generated image of 2rhh
SYNTHETIC GENE ENCODED BACILLUS SUBTILIS FTSZ WITH BOUND SULFATE ION
Descriptor:Cell Division Protein ftsZ, SULFATE ION
Authors:Lovell, S., Halloran, Z., Hjerrild, K., Sheridan, D., Burgin, A., Stewart, L., Accelerated Technologies Center for Gene to 3D Structure (ATCG3D)
Deposit date:2007-10-09
Release date:2008-10-21
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer.
BMC Biotechnol., 9, 2009
2RHJ
  • Download 2rhj
  • View 2rhj
Molmil generated image of 2rhj
SYNTHETIC GENE ENCODED BACILLUS SUBTILIS FTSZ WITH TWO SULFATE IONS AND SODIUM ION IN THE NUCLEOTIDE POCKET
Descriptor:Cell Division Protein ftsZ, ACETATE ION, SULFATE ION, ...
Authors:Lovell, S., Halloran, Z., Hjerrild, K., Sheridan, D., Burgin, A., Stewart, L., Accelerated Technologies Center for Gene to 3D Structure (ATCG3D)
Deposit date:2007-10-09
Release date:2008-10-21
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.761 Å)
Cite:Combined protein construct and synthetic gene engineering for heterologous protein expression and crystallization using Gene Composer.
BMC Biotechnol., 9, 2009