3NBK
 
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3NBA
 | | Phosphopantetheine Adenylyltranferase from Mycobacterium tuberculosis in complex with adenosine-5'-[(alpha,beta)-methyleno]triphosphate (AMPCPP) | | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, MAGNESIUM ION, Phosphopantetheine adenylyltransferase | | Authors: | Wubben, T.J, Mesecar, A.D. | | Deposit date: | 2010-06-03 | | Release date: | 2010-09-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Kinetic, thermodynamic, and structural insight into the mechanism of phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis.
J.Mol.Biol., 404, 2010
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3NFR
 | | Casimiroin analog inhibitor of quinone reductase 2 | | Descriptor: | 6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Sturdy, M, Mesecar, A.D, Jermihov, K, Cushman, M, Maiti, A. | | Deposit date: | 2010-06-10 | | Release date: | 2012-01-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | X-ray Crystallographic Structure Activity Relationship (SAR) of Casimiroin and its Analogs Bound to Human Quinone Reductase 2
To be Published
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3OX2
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | Descriptor: | 2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Pegan, S.D, Sturdy, M, Mesecar, A.D. | | Deposit date: | 2010-09-21 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3OWX
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | Descriptor: | 2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D. | | Deposit date: | 2010-09-20 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3OX3
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D. | | Deposit date: | 2010-09-21 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3OX1
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D. | | Deposit date: | 2010-09-21 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3OWH
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, ... | | Authors: | Pegan, S.D, Sturdy, M, Mesecar, A.D. | | Deposit date: | 2010-09-18 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3PNB
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3QUL
 | | Crystal structures of the murine class I major histocompatibility complex H-2Db in complex with LCMV-derived gp33 altered peptide ligand (Y4S) | | Descriptor: | Beta-2-microglobulin, H-2 class I histocompatibility antigen, D-B alpha chain, ... | | Authors: | Allerbring, E, Duru, A.D, Uchtenhagen, H, Madhurantakam, C, Grimm, S, Tomek, M.B, Mazumdar, P.A, Spetz, A, Friemann, R, Sandalova, T, Uhlin, M, Nygren, P, Achour, A. | | Deposit date: | 2011-02-24 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Unexpected T-cell recognition of an altered peptide ligand is driven by reversed thermodynamics.
Eur.J.Immunol., 42, 2012
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3QUK
 | | Crystal structures of the murine class I major histocompatibility complex H-2Db in complex with LCMV-derived gp33 altered peptide ligand (Y4A) | | Descriptor: | Beta-2-microglobulin, H-2 class I histocompatibility antigen, D-B alpha chain, ... | | Authors: | Allerbring, E, Duru, A.D, Uchtenhagen, H, Madhurantakam, C, Grimm, S, Tomek, M.B, Mazumdar, P.A, Spetz, A, Friemann, R, Sandalova, T, Uhlin, M, Nygren, P, Achour, A. | | Deposit date: | 2011-02-24 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Unexpected T-cell recognition of an altered peptide ligand is driven by reversed thermodynamics.
Eur.J.Immunol., 42, 2012
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3RLE
 | | Crystal Structure of GRASP55 GRASP domain (residues 7-208) | | Descriptor: | Golgi reassembly-stacking protein 2 | | Authors: | Truschel, S.T, Sengupta, D, Foote, A, Heroux, A, Macbeth, M.R, Linstedt, A.D. | | Deposit date: | 2011-04-19 | | Release date: | 2011-05-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.649 Å) | | Cite: | Structure of the Membrane-tethering GRASP Domain Reveals a Unique PDZ Ligand Interaction That Mediates Golgi Biogenesis.
J.Biol.Chem., 286, 2011
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3ROL
 | | Murine class I major histocompatibility complex H-2Kb in complex with post-translationally modified LCMV-derived gp34-41 peptide, comprising a nitrotyrosine at position 3 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Madhurantakam, C, Duru, A.D, Leong, C, Sandalova, T, Webb, J.R, Achour, A. | | Deposit date: | 2011-04-26 | | Release date: | 2012-04-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Nitro-tyrosination of the immunodominant LCMV epitope gp34-41 alters both its capacity to stabilize H-2Kb and the molecular surface of the MHC complex, affecting TCR recognition
PLoS ONE, 2012
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3ROO
 | | Murine class I major histocompatibility complex H-2Kb in complex with immunodominant LCMV-derived gp34-41 peptide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Madhurantakam, C, Duru, A.D, Leong, C, Sandalova, T, Webb, J.R, Achour, A. | | Deposit date: | 2011-04-26 | | Release date: | 2012-04-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Nitro-tyrosination of the immunodominant LCMV epitope gp34-41 alters both its capacity to stabilize H-2Kb and the molecular surface of the MHC complex, affecting TCR recognition
PLoS ONE, 2012
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3S7F
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3S26
 | | Crystal Structure of Murine Siderocalin (Lipocalin 2, 24p3) | | Descriptor: | Neutrophil gelatinase-associated lipocalin, alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Correnti, C, Bandaranayake, A.D, Strong, R.K. | | Deposit date: | 2011-05-16 | | Release date: | 2011-09-28 | | Last modified: | 2021-03-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Daedalus: a robust, turnkey platform for rapid production of decigram quantities of active recombinant proteins in human cell lines using novel lentiviral vectors.
Nucleic Acids Res., 39, 2011
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3S7D
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3S7B
 | | Structural Basis of Substrate Methylation and Inhibition of SMYD2 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide, N-lysine methyltransferase SMYD2, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2011-05-26 | | Release date: | 2011-08-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Structural Basis of Substrate Methylation and Inhibition of SMYD2.
Structure, 19, 2011
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3S7J
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6VH1
 | | 2.30 A resolution structure of MERS 3CL protease in complex with inhibitor 6h | | Descriptor: | N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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6VGZ
 | | 2.25 A resolution structure of MERS 3CL protease in complex with inhibitor 6d | | Descriptor: | N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-L-leucinamide, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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3HCU
 | | Crystal structure of TRAF6 in complex with Ubc13 in the C2 space group | | Descriptor: | TNF receptor-associated factor 6, Ubiquitin-conjugating enzyme E2 N, ZINC ION | | Authors: | Yin, Q, Lin, S.-C, Lamothe, B, Lu, M, Lo, Y.-C, Hura, G, Zheng, L, Rich, R.L, Campos, A.D, Myszka, D.G, Lenardo, M.J, Darnay, B.G, Wu, H. | | Deposit date: | 2009-05-06 | | Release date: | 2009-05-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | E2 interaction and dimerization in the crystal structure of TRAF6.
Nat.Struct.Mol.Biol., 16, 2009
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3HCT
 | | Crystal structure of TRAF6 in complex with Ubc13 in the P1 space group | | Descriptor: | TNF receptor-associated factor 6, Ubiquitin-conjugating enzyme E2 N, ZINC ION | | Authors: | Yin, Q, Lin, S.-C, Lamothe, B, Lu, M, Lo, Y.-C, Hura, G, Zheng, L, Rich, R.L, Campos, A.D, Myszka, D.G, Lenardo, M.J, Darnay, B.G, Wu, H. | | Deposit date: | 2009-05-06 | | Release date: | 2009-05-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | E2 interaction and dimerization in the crystal structure of TRAF6.
Nat.Struct.Mol.Biol., 16, 2009
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6W5H
 | | 1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5d | | Descriptor: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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6W2A
 | | 1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j | | Descriptor: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1a, [4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Authors: | Kashipathy, M.M, Lovell, S, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-05 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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