6AW5
 
 | | 1.90A resolution structure of catechol O-methyltransferase (COMT) L136M (hexagonal form) from Nannospalax galili | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, GLYCEROL, ... | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
To be published
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6AW4
 | | 1.50A resolution structure of catechol O-methyltransferase (COMT) from Nannospalax galili | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Catechol O-methyltransferase, GLYCEROL, ... | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
To be published
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6AW9
 | | 2.55A resolution structure of SAH bound catechol O-methyltransferase (COMT) L136M from Nannospalax galili | | Descriptor: | CALCIUM ION, Catechol O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
To be published
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6AW7
 | | 2.15A resolution structure of SAH bound catechol O-methyltransferase (COMT) from Nannospalax galili | | Descriptor: | CALCIUM ION, Catechol O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
To be published
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6BIC
 | | 2.25 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor | | Descriptor: | (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate, 3C-like protease | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Weerawarna, P.M, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-11-01 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.
Proteins, 87, 2019
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6BIB
 | | 1.95 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor | | Descriptor: | 3C-like protease, benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Weerawarna, P.M, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-11-01 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.
Proteins, 87, 2019
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6BID
 | | 1.15 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor | | Descriptor: | 3C-like protease, benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Weerawarna, P.M, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-11-01 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.
Proteins, 87, 2019
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4DCD
 | | 1.6A resolution structure of PolioVirus 3C Protease Containing a covalently bound dipeptidyl inhibitor | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Genome polyprotein, ... | | Authors: | Lovell, S, Battaile, K.P, Kim, Y, Tiew, K.-C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.O. | | Deposit date: | 2012-01-17 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.
J.Virol., 86, 2012
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5T6F
 | | 1.90 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (orthorhombic P form) | | Descriptor: | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide, Genome polyprotein | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Damalanka, V.C, Weerawarna, P.M, Doyle, S.T, Alsoudi, A.F, Dissanayake, D.M.P, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2016-09-01 | | Release date: | 2016-11-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.
Eur J Med Chem, 126, 2016
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5T6D
 | | 2.10 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (hexagonal form) | | Descriptor: | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide, Genome polyprotein | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Damalanka, V.C, Weerawarna, P.M, Doyle, S.T, Alsoudi, A.F, Dissanayake, D.M.P, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2016-09-01 | | Release date: | 2016-11-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.
Eur J Med Chem, 126, 2016
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5T6G
 | | 2.45 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7m (hexagonal form) | | Descriptor: | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide, Genome polyprotein | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Damalanka, V.C, Weerawarna, P.M, Doyle, S.T, Alsoudi, A.F, Dissanayake, D.M.P, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2016-09-01 | | Release date: | 2016-11-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.
Eur J Med Chem, 126, 2016
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5TG1
 | | 1.40 A resolution structure of Norovirus 3CL protease in complex with the a m-chlorophenyl substituted macrocyclic inhibitor (17-mer) | | Descriptor: | (4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione, 3C-LIKE PROTEASE, CHLORIDE ION | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Kankanamalage, A.C.G, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2016-09-27 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.
Eur J Med Chem, 127, 2016
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5TG2
 | | 1.75 A resolution structure of Norovirus 3CL protease in complex with the a n-pentyl substituted macrocyclic inhibitor (17-mer) | | Descriptor: | (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Kankanamalage, A.C.G, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2016-09-27 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.
Eur J Med Chem, 127, 2016
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4E6K
 | | 2.0 A resolution structure of Pseudomonas aeruginosa bacterioferritin (BfrB) in complex with bacterioferritin associated ferredoxin (Bfd) | | Descriptor: | Bacterioferritin, FE2/S2 (INORGANIC) CLUSTER, PHOSPHATE ION, ... | | Authors: | Lovell, S, Battaile, K.P, Yao, H, Wang, Y, Kumar, R, Ruvinsky, A, Vasker, I, Rivera, M. | | Deposit date: | 2012-03-15 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Structure of the BfrB-Bfd Complex Reveals Protein-Protein Interactions Enabling Iron Release from Bacterioferritin.
J.Am.Chem.Soc., 134, 2012
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4F49
 | | 2.25A resolution structure of Transmissible Gastroenteritis Virus Protease containing a covalently bound Dipeptidyl Inhibitor | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S, Battaile, K.P, Kim, Y, Tiew, K.-C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O. | | Deposit date: | 2012-05-10 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.
J.Virol., 86, 2012
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4FA0
 | | Crystal structure of human AdPLA to 2.65 A resolution | | Descriptor: | Group XVI phospholipase A1/A2 | | Authors: | Lovell, S, Battaile, K.P, Addington, L, Zhang, N, Rao, J.L.U.M, Moise, A.R. | | Deposit date: | 2012-05-21 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure/Function relationships of adipose phospholipase A2 containing a cys-his-his catalytic triad.
J.Biol.Chem., 287, 2012
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4FP7
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5VXJ
 | | 2.50 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-E3 | | Descriptor: | Invasin IpaD, single-domain antibody JMK-E3 | | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | | Deposit date: | 2017-05-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 2.50 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-E3
To Be Published
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5VXL
 | | 2.80 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JPS-G3 | | Descriptor: | Invasin IpaD, single-domain antibody JPS-G3 | | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | | Deposit date: | 2017-05-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 2.80 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JPS-G3
To Be Published
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5VXK
 | | 2.55 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-H2 | | Descriptor: | Invasin IpaD, single-domain antibody JMK-H2 | | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | | Deposit date: | 2017-05-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | 2.55 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-H2
To Be Published
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5VXM
 | | 2.05 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody 20ipaD | | Descriptor: | Invasin IpaD, Single-domain antibody 20ipaD | | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | | Deposit date: | 2017-05-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 2.05 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody 20ipaD
To Be Published
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5W38
 | | 1.80A resolution structure of human IgG3 Fc (N392K) | | Descriptor: | CITRATE ANION, Immunoglobulin heavy constant gamma 3, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Shah, I, Tolbert, T.J. | | Deposit date: | 2017-06-07 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural characterization of the Man5 glycoform of human IgG3 Fc.
Mol. Immunol., 92, 2017
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5WEJ
 | | 1.95 A resolution structure of Norovirus 3CL protease in complex with a dipeptidyl oxazolidinone-based inhibitor | | Descriptor: | (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide, Genome polyprotein | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Kankanamalage, A.C.G, Rathnayake, A.D, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-07-10 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease.
Eur J Med Chem, 143, 2017
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5WKL
 | | 1.85 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 17 | | Descriptor: | (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, Orf1a protein | | 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 | | Last modified: | 2023-10-04 | | 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
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4GQM
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