7S3J
 
 | | Crystal Structure of AspB P450 in complex with brevianamide F substrates | | Descriptor: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, AspB, GLYCEROL, ... | | Authors: | Newmister, S.A, Shende, V.V, Harris, N.R, Sanders, J.N, Khatri, Y, Movassaghi, M, Houk, K.N, Sherman, D.H. | | Deposit date: | 2021-09-07 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases.
Angew.Chem.Int.Ed.Engl., 62, 2023
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2MRB
 | | THREE-DIMENSIONAL STRUCTURE OF RABBIT LIVER CD-7 METALLOTHIONEIN-2A IN AQUEOUS SOLUTION DETERMINED BY NUCLEAR MAGNETIC RESONANCE | | Descriptor: | CADMIUM ION, CD7 METALLOTHIONEIN-2A | | Authors: | Braun, W, Arseniev, A, Schultze, P, Woergoetter, E, Wagner, G, Vasak, M, Kaegi, J.H.R, Wuthrich, K. | | Deposit date: | 1990-05-14 | | Release date: | 1991-04-15 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Three-dimensional structure of rabbit liver [Cd7]metallothionein-2a in aqueous solution determined by nuclear magnetic resonance.
J.Mol.Biol., 201, 1988
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2MRT
 | | CONFORMATION OF CD-7 METALLOTHIONEIN-2 FROM RAT LIVER IN AQUEOUS SOLUTION DETERMINED BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY | | Descriptor: | CADMIUM ION, CD7 METALLOTHIONEIN-2 | | Authors: | Braun, W, Schultze, P, Woergoetter, E, Wagner, G, Vasak, M, Kaegi, J.H.R, Wuthrich, K. | | Deposit date: | 1990-05-14 | | Release date: | 1991-04-15 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Conformation of [Cd7]-metallothionein-2 from rat liver in aqueous solution determined by nuclear magnetic resonance spectroscopy.
J.Mol.Biol., 203, 1988
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1MHU
 | | THE THREE-DIMENSIONAL STRUCTURE OF HUMAN [113CD7] METALLOTHIONEIN-2 IN SOLUTION DETERMINED BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY | | Descriptor: | CADMIUM ION, CD7 METALLOTHIONEIN-2 | | Authors: | Braun, W, Messerle, B.A, Schaeffer, A, Vasak, M, Kaegi, J.H.R, Wuthrich, K. | | Deposit date: | 1990-05-14 | | Release date: | 1991-04-15 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Three-dimensional structure of human [113Cd7]metallothionein-2 in solution determined by nuclear magnetic resonance spectroscopy.
J.Mol.Biol., 214, 1990
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5FV9
 | | Crystal structure of GalNAc-T2 in complex with compound 16d | | Descriptor: | 1,2-ETHANEDIOL, GALNAC-T2, GLYCEROL, ... | | Authors: | Ghirardello, M, Rivas, M, Lacetera, A, Delso, I, Lira-Navarrete, E, Tejero, T, Martin-Santamaria, S, Hurtado-Guerrero, R, Merino, P. | | Deposit date: | 2016-02-03 | | Release date: | 2016-03-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Glycomimetics Targeting Glycosyltransferases: Synthetic, Computational and Structural Studies of Less-Polar Conjugates.
Chemistry, 22, 2016
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6MG0
 | | Crystal structure of a 5-domain construct of LgrA in the thiolation state | | Descriptor: | 5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine, Linear gramicidin synthase subunit A | | Authors: | Reimer, J.M, Eivaskhani, M, Harb, I, Schmeing, T.M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-11-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Structures of a dimodular nonribosomal peptide synthetase reveal conformational flexibility.
Science, 366, 2019
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6MFW
 | | Crystal structure of a 4-domain construct of LgrA in the substrate donation state | | Descriptor: | (2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, Linear gramicidin synthase subunit A, ... | | Authors: | Reimer, J.M, Eivaskhani, M, Schmeing, T.M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-11-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structures of a dimodular nonribosomal peptide synthetase reveal conformational flexibility.
Science, 366, 2019
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6MFY
 | | Crystal structure of a 5-domain construct of LgrA in the substrate donation state | | Descriptor: | 4'-PHOSPHOPANTETHEINE, Linear gramicidin synthase subunit A, PHOSPHATE ION | | Authors: | Reimer, J.M, Eivaskhani, M, Harb, I, Schmeing, T.M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structures of a dimodular nonribosomal peptide synthetase reveal conformational flexibility.
Science, 366, 2019
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6MFX
 | | Crystal structure of a 4-domain construct of a mutant of LgrA in the substrate donation state | | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, Linear gramicidin synthase subunit A, N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | | Authors: | Reimer, J.M, Eivaskhani, M, Schmeing, T.M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-11-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structures of a dimodular nonribosomal peptide synthetase reveal conformational flexibility.
Science, 366, 2019
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6MFZ
 | | Crystal structure of dimodular LgrA in a condensation state | | Descriptor: | 4'-PHOSPHOPANTETHEINE, Linear gramicidin synthase subunit A | | Authors: | Reimer, J.M, Eivaskhani, M, Harb, I, Schmeing, T.M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Structures of a dimodular nonribosomal peptide synthetase reveal conformational flexibility.
Science, 366, 2019
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5WDA
 | | Structure of the PulG pseudopilus | | Descriptor: | CALCIUM ION, General secretion pathway protein G | | Authors: | Lopez-Castilla, A, Thomassin, J.L, Bardiaux, B, Zheng, W, Nivaskumar, M, Yu, X, Nilges, M, Egelman, E.H, Izadi-Pruneyre, N, Francetic, O. | | Deposit date: | 2017-07-04 | | Release date: | 2017-10-25 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (5 Å) | | Cite: | Structure of the calcium-dependent type 2 secretion pseudopilus.
Nat Microbiol, 2, 2017
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6H0B
 | | Crystal structure of the human GalNAc-T4 in complex with UDP, manganese and the diglycopeptide 6. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-galactopyranose, ALA-THR-GLY-ALA-GLY-ALA-GLY-ALA-GLY-THR-THR-PRO-GLY-PRO-GLY, ... | | Authors: | de las Rivas, M, Daniel, E.J.P, Coelho, H, Lira-Navarrete, E, Raich, L, Companon, I, Diniz, A, Lagartera, L, Jimenez-Barbero, J, Clausen, H, Rovira, C, Marcelo, F, Corzana, F, Gerken, T.A, Hurtado-Guerrero, R. | | Deposit date: | 2018-07-08 | | Release date: | 2018-10-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Mechanistic Insights into the Catalytic-Domain-Mediated Short-Range Glycosylation Preferences of GalNAc-T4.
ACS Cent Sci, 4, 2018
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6YUG
 | | Crystal structure of C. parvum GNA1 in complex with acetyl-CoA and glucose 6P. | | Descriptor: | 6-O-phosphono-alpha-D-glucopyranose, ACETYL COENZYME *A, Diamine acetyltransferase | | Authors: | Chi, J, Cova, M, de las Rivas, M, Medina, A, Borges, R, Leivar, P, Planas, A, Uson, I, Hurtado-Guerrero, R, Izquierdo, L. | | Deposit date: | 2020-04-27 | | Release date: | 2020-09-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Plasmodium falciparum Apicomplexan-Specific Glucosamine-6-Phosphate N -Acetyltransferase Is Key for Amino Sugar Metabolism and Asexual Blood Stage Development.
Mbio, 11, 2020
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5TRU
 | | Structure of the first-in-class checkpoint inhibitor Ipilimumab bound to human CTLA-4 | | Descriptor: | Cytotoxic T-lymphocyte protein 4, Ipilimumab Fab heavy chain, Ipilimumab Fab light chain | | Authors: | Ramagopal, U.A, Liu, W, Garrett-Thomson, S.C, Yan, Q, Srinivasan, M, Wong, S.C, Bell, A, Mankikar, S, Rangan, V.S, Deshpande, S, Bonanno, J.B, Korman, A.J, Almo, S.C. | | Deposit date: | 2016-10-27 | | Release date: | 2017-05-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for cancer immunotherapy by the first-in-class checkpoint inhibitor ipilimumab.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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3ZBU
 | | Ferredoxin-NADP Reductase Mutant with SER 80 Replaced by ALA (S80A) | | Descriptor: | FERREDOXIN-NADP REDUCTASE, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Martinez-Julvez, M, Herguedas, B, Sanchez-Azqueta, A, Hervas, M, Navarro, J.A, Medina, M. | | Deposit date: | 2012-11-13 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | A Hydrogen Bond Network in the Active Site of Anabaena Ferredoxin-Nadp(+) Reductase Modulates its Catalytic Efficiency.
Biochim.Biophys.Acta, 1837, 2013
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3ZBT
 | | Ferredoxin-NADP Reductase Mutant with SER 59 Replaced by ALA (S59A) | | Descriptor: | FERREDOXIN-NADP REDUCTASE, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Martinez-Julvez, M, Herguedas, B, Sanchez-Azqueta, A, Hervas, M, Navarro, J.A, Medina, M. | | Deposit date: | 2012-11-13 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | A Hydrogen Bond Network in the Active Site of Anabaena Ferredoxin-Nadp(+) Reductase Modulates its Catalytic Efficiency.
Biochim.Biophys.Acta, 1837, 2013
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4BPR
 | | FERREDOXIN-NADP REDUCTASE MUTANT WITH TYR 79 REPLACED BY PHE (Y79F) | | Descriptor: | FERREDOXIN-NADP REDUCTASE, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Herguedas, B, Martinez-Julvez, M, Sanchez-Azqueta, A, Hervas, M, Navarro, J.A, Medina, M. | | Deposit date: | 2013-05-28 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Hydrogen Bond Network in the Active Site of Anabaena Ferredoxin-Nadp(+) Reductase Modulates its Catalytic Efficiency.
Biochim.Biophys.Acta, 1837, 2013
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4C43
 | | FERREDOXIN NADP REDUCTASE MUTANT WITH GLU 103 REPLACED BY TYR, TYR 104 REPLACED BY PHE, SER 109 REPLACED BY PHE AND GLY 110 REPLACED BY PRO (E103Y-Y104F-S109F-G110P) | | Descriptor: | FERREDOXIN--NADP REDUCTASE, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Martinez-Julvez, M, Herguedas, B, Sanchez-Azqueta, A, Hervas, M, Navarro, J.A, Medina, M. | | Deposit date: | 2013-08-29 | | Release date: | 2013-12-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | External Loops at the Ferredoxin-Nadp(+) Reductase Protein-Partner Binding Cavity Contribute to Substrates Allocation.
Biochim.Biophys.Acta, 1837, 2013
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3ZC3
 | | FERREDOXIN-NADP REDUCTASE (MUTATION S80A) COMPLEXED WITH NADP BY COCRYSTALLIZATION | | Descriptor: | FERREDOXIN-NADP REDUCTASE, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Martinez-Julvez, M, Hurtado-Guerrero, R, Herguedas, B, Sanchez-Azqueta, A, Hervas, M, Navarro, J.A, Medina, M. | | Deposit date: | 2012-11-15 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A Hydrogen Bond Network in the Active Site of Anabaena Ferredoxin-Nadp(+) Reductase Modulates its Catalytic Efficiency.
Biochim.Biophys.Acta, 1837, 2013
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2MHU
 | | THE THREE-DIMENSIONAL STRUCTURE OF HUMAN [113CD7] METALLOTHIONEIN-2 IN SOLUTION DETERMINED BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY | | Descriptor: | CADMIUM ION, CD7 METALLOTHIONEIN-2 | | Authors: | Braun, W, Messerle, B.A, Schaeffer, A, Vasak, M, Kaegi, J.H.R, Wuthrich, K. | | Deposit date: | 1990-05-14 | | Release date: | 1991-04-15 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Three-dimensional structure of human [113Cd7]metallothionein-2 in solution determined by nuclear magnetic resonance spectroscopy.
J.Mol.Biol., 214, 1990
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6S24
 | | Crystal structure of the TgGalNAc-T3 in complex with UDP, manganese and the peptide 3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALA-THR-GLY-ALA-GLY-ALA-GLY-ALA-GLY-THR-THR-PRO-GLY-PRO, ... | | Authors: | de las Rivas, M, Daniel, E.J.P, Narimatsu, Y, Companon, I, Kato, K, Hermosilla, P, Thureau, A, Ceballos-Laita, L, Coelho, H, Bernado, P, Marcelo, F, Hansen, L, Lostao, A, Corzana, F, Clausen, H, Gerken, T.A, Hurtado-Guerrero, R. | | Deposit date: | 2019-06-20 | | Release date: | 2019-12-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Molecular basis for fibroblast growth factor 23 O-glycosylation by GalNAc-T3.
Nat.Chem.Biol., 16, 2020
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4AQD
 | | Crystal structure of fully glycosylated human butyrylcholinesterase | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Wandhammer, M, Ronco, C, Trovaslet, M, Jean, L, Lockridge, O, Renard, P.Y, Nachon, F. | | Deposit date: | 2012-04-16 | | Release date: | 2012-07-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Human butyrylcholinesterase produced in insect cells: huprine-based affinity purification and crystal structure.
FEBS J., 279, 2012
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4AU8
 | | Crystal structure of compound 4a in complex with cdk5, showing an unusual binding mode to the hinge region via a water molecule | | Descriptor: | 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide, CYCLIN-DEPENDENT KINASE 5, IMIDAZOLE, ... | | Authors: | Malmstrom, J, Viklund, J, Slivo, C, Costa, A, Maudet, M, Sandelin, C, Hiller, G, Olsson, L.L, Aagaard, A, Geschwindner, S, Xue, Y, Vasange, M. | | Deposit date: | 2012-05-14 | | Release date: | 2013-03-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and Structure-Activity Relationship of 4-(1,3-Benzothiazol-2-Yl)-Thiophene-2-Sulfonamides as Cyclin-Dependent Kinase 5 (Cdk5)/P25 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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6S22
 | | Crystal structure of the TgGalNAc-T3 in complex with UDP, manganese and FGF23c | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | de las Rivas, M, Daniel, E.J.P, Narimatsu, Y, Companon, I, Kato, K, Hermosilla, P, Thureau, A, Ceballos-Laita, L, Coelho, H, Bernado, P, Marcelo, F, Hansen, L, Lostao, A, Corzana, F, Clausen, H, Gerken, T.A, Hurtado-Guerrero, R. | | Deposit date: | 2019-06-20 | | Release date: | 2019-12-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Molecular basis for fibroblast growth factor 23 O-glycosylation by GalNAc-T3.
Nat.Chem.Biol., 16, 2020
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6EGS
 | | Crystal structure of the GalNAc-T2 F104S mutant in complex with UDP-GalNAc | | Descriptor: | MANGANESE (II) ION, Polypeptide N-acetylgalactosaminyltransferase 2, URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE | | Authors: | de las Rivas, M, Coelho, H, Diniz, A, Lira-Navarrete, E, Jimenez-Barbero, J, Schjoldager, K.T, Bennett, E.P, Vakhrushev, S.Y, Clausen, H, Corzana, F, Marcelo, F, Hurtado-Guerrero, R. | | Deposit date: | 2017-09-12 | | Release date: | 2018-04-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Analysis of a GalNAc-T2 Mutant Reveals an Induced-Fit Catalytic Mechanism for GalNAc-Ts.
Chemistry, 24, 2018
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