7AT1
 
 | | CRYSTAL STRUCTURES OF ASPARTATE CARBAMOYLTRANSFERASE LIGATED WITH PHOSPHONOACETAMIDE, MALONATE, AND CTP OR ATP AT 2.8-ANGSTROMS RESOLUTION AND NEUTRAL P*H | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, ASPARTATE CARBAMOYLTRANSFERASE (R STATE), CATALYTIC CHAIN, ... | | Authors: | Gouaux, J.E, Stevens, R.C, Lipscomb, W.N. | | Deposit date: | 1989-09-22 | | Release date: | 1990-10-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of aspartate carbamoyltransferase ligated with phosphonoacetamide, malonate, and CTP or ATP at 2.8-A resolution and neutral pH.
Biochemistry, 29, 1990
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8CDQ
 | | Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002 and Mg.ATP-gamma-S | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine, GLYCEROL, ... | | Authors: | Moussaoui, D, Robblee, J.P, Robert-Paganin, J, Auguin, D, Fisher, F, Fagnant, P.M, MacFarlane, J.E, Schaletzky, J, Wehri, E, Mueller-Dieckmann, C, Baum, J, Trybus, K.M, Houdusse, A. | | Deposit date: | 2023-01-31 | | Release date: | 2023-06-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Mechanism of small molecule inhibition of Plasmodium falciparum myosin A informs antimalarial drug design.
Nat Commun, 14, 2023
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5FNU
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | (3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2015-11-16 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5FNR
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2015-11-16 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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1QIQ
 | | ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ACmC Fe COMPLEX) | | Descriptor: | FE (III) ION, ISOPENICILLIN N SYNTHASE, N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-METHYLCYSTEINE, ... | | Authors: | Rutledge, P.J, Clifton, I.J, Burzlaff, N.I, Roach, P.L, Adlington, R.M, Baldwin, J.E. | | Deposit date: | 1999-06-15 | | Release date: | 2000-06-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Reaction Cycle of Isopenicillin N Synthase Observed by X-Ray Diffraction.
Nature, 401, 1999
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1QJF
 | | ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (Monocyclic Sulfoxide - Fe COMPLEX) | | Descriptor: | 1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-AMINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE, FE (II) ION, ISOPENICILLIN N SYNTHASE, ... | | Authors: | Rutledge, P.J, Clifton, I.J, Burzlaff, N.I, Roach, P.L, Adlington, R.M, Baldwin, J.E. | | Deposit date: | 1999-06-23 | | Release date: | 2000-06-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The Reaction Cycle of Isopenicillin N Synthase Observed by X-Ray Diffraction
Nature, 401, 1999
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5WHV
 | | Crystal structure of ArtB | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ArtB protein, CALCIUM ION, ... | | Authors: | Gao, X, Galan, J.E. | | Deposit date: | 2017-07-18 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | Evolution of host adaptation in the Salmonella typhoid toxin.
Nat Microbiol, 2, 2017
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1H8E
 | | (ADP.AlF4)2(ADP.SO4) bovine F1-ATPase (all three catalytic sites occupied) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BOVINE MITOCHONDRIAL F1-ATPASE, GLYCEROL, ... | | Authors: | Menz, R.I, Walker, J.E, Leslie, A.G.W. | | Deposit date: | 2001-02-02 | | Release date: | 2001-08-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of Bovine Mitochondrial F1-ATPase with Nucleotide Bound to All Three Catalytic Sites: Implications for the Mechanism of Rotary Catalysis
Cell(Cambridge,Mass.), 106, 2001
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4UMQ
 | | Structure of MELK in complex with inhibitors | | Descriptor: | 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | | Deposit date: | 2014-05-20 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
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4UMT
 | | Structure of MELK in complex with inhibitors | | Descriptor: | 1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium, DIMETHYL SULFOXIDE, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | | Deposit date: | 2014-05-21 | | Release date: | 2014-10-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase.
Acs Med.Chem.Lett., 6, 2015
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4UMU
 | | Structure of MELK in complex with inhibitors | | Descriptor: | (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | | Deposit date: | 2014-05-21 | | Release date: | 2014-10-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase.
Acs Med.Chem.Lett., 6, 2015
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4UMP
 | | Structure of MELK in complex with inhibitors | | Descriptor: | 3-(isoquinolin-7-yl)prop-2-yn-1-ol, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | | Deposit date: | 2014-05-20 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
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4UMR
 | | Structure of MELK in complex with inhibitors | | Descriptor: | 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | | Deposit date: | 2014-05-20 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
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1H8H
 | | Bovine mitochondrial F1-ATPase crystallised in the presence of 5mm AMPPNP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, BOVINE MITOCHONDRIAL F1-ATPASE, ... | | Authors: | Braig, K, Menz, R.I, Montgomery, M.G, Leslie, A.G.W, Walker, J.E. | | Deposit date: | 2001-02-06 | | Release date: | 2001-04-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The Structure and Nucleotide Occupancy of Bovine Mitochondrial F(1)-ATPase are not Influenced by Crystallisation at High Concentrations of Nucleotide
FEBS Lett., 494, 2001
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6AT1
 | | STRUCTURAL CONSEQUENCES OF EFFECTOR BINDING TO THE T STATE OF ASPARTATE CARBAMOYLTRANSFERASE. CRYSTAL STRUCTURES OF THE UNLIGATED AND ATP-, AND CTP-COMPLEXED ENZYMES AT 2.6-ANGSTROMS RESOLUTION | | Descriptor: | ASPARTATE CARBAMOYLTRANSFERASE (T STATE), CATALYTIC CHAIN, ASPARTATE CARBAMOYLTRANSFERASE REGULATORY CHAIN, ... | | Authors: | Stevens, R.C, Gouaux, J.E, Lipscomb, W.N. | | Deposit date: | 1990-04-26 | | Release date: | 1990-10-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural consequences of effector binding to the T state of aspartate carbamoyltransferase: crystal structures of the unligated and ATP- and CTP-complexed enzymes at 2.6-A resolution.
Biochemistry, 29, 1990
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1HB3
 | | ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (OXYGEN EXPOSED PRODUCT FROM ANAEROBIC ACOV FE COMPLEX) | | Descriptor: | FE (II) ION, ISOPENICILLIN N SYNTHASE, N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE, ... | | Authors: | Ogle, J.M, Clifton, I.J, Rutledge, P.J, Elkins, J.M, Burzlaff, N.I, Adlington, R.M, Roach, P.L, Baldwin, J.E. | | Deposit date: | 2001-04-11 | | Release date: | 2001-11-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Alternative Oxidation by Isopenicillin N Synthase Observed by X-Ray Diffraction.
Chem.Biol., 8, 2001
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1HB4
 | | ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (OXYGEN EXPOSED PRODUCT FROM ANAEROBIC ACOV FE COMPLEX) | | Descriptor: | FE (II) ION, ISOPENICILLIN N SYNTHASE, N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE, ... | | Authors: | Ogle, J.M, Clifton, I.J, Rutledge, P.J, Elkins, J.M, Burzlaff, N.I, Adlington, R.M, Roach, P.L, Baldwin, J.E. | | Deposit date: | 2001-04-11 | | Release date: | 2001-11-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Alternative Oxidation by Isopenicillin N Synthase Observed by X-Ray Diffraction.
Chem.Biol., 8, 2001
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1HB2
 | | ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (OXYGEN EXPOSED PRODUCT FROM ANAEROBIC ACOV FE COMPLEX) | | Descriptor: | FE (II) ION, ISOPENICILLIN N SYNTHASE, N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE, ... | | Authors: | Ogle, J.M, Clifton, I.J, Rutledge, P.J, Elkins, J.M, Burzlaff, N.I, Adlington, R.M, Roach, P.L, Baldwin, J.E. | | Deposit date: | 2001-04-11 | | Release date: | 2001-11-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Alternative Oxidation by Isopenicillin N Synthase Observed by X-Ray Diffraction.
Chem.Biol., 8, 2001
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204D
 | | THE SOLUTION STRUCTURES OF PSORALEN MONOADDUCTED AND CROSSLINKED DNA OLIGOMERS BY NMR SPECTROSCOPY AND RESTRAINED MOLECULAR DYNAMICS | | Descriptor: | 4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN, DNA (5'-D(*GP*CP*GP*TP*AP*CP*GP*C)-3') | | Authors: | Spielmann, H.P, Dwyer, T.J, Hearst, J.E, Wemmer, D.E. | | Deposit date: | 1995-04-06 | | Release date: | 1995-09-15 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structures of psoralen monoadducted and cross-linked DNA oligomers by NMR spectroscopy and restrained molecular dynamics.
Biochemistry, 34, 1995
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203D
 | | THE SOLUTION STRUCTURES OF PSORALEN MONOADDUCTED AND CROSSLINKED DNA OLIGOMERS BY NMR SPECTROSCOPY AND RESTRAINED MOLECULAR DYNAMICS | | Descriptor: | 4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN, DNA (5'-D(*GP*CP*GP*TP*AP*CP*GP*C)-3') | | Authors: | Spielmann, H.P, Dwyer, T.J, Hearst, J.E, Wemmer, D.E. | | Deposit date: | 1995-04-06 | | Release date: | 1995-09-15 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structures of psoralen monoadducted and cross-linked DNA oligomers by NMR spectroscopy and restrained molecular dynamics.
Biochemistry, 34, 1995
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1QO1
 | | Molecular Architecture of the Rotary Motor in ATP Synthase from Yeast Mitochondria | | Descriptor: | ATP SYNTHASE ALPHA CHAIN, ATP SYNTHASE BETA CHAIN, ATP SYNTHASE DELTA CHAIN, ... | | Authors: | Stock, D, Leslie, A.G.W, Walker, J.E. | | Deposit date: | 1999-11-01 | | Release date: | 1999-11-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.9 Å) | | Cite: | Molecular Architecture of the Rotary Motor in ATP Synthase
Science, 286, 1999
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8AT1
 | | CRYSTAL STRUCTURES OF ASPARTATE CARBAMOYLTRANSFERASE LIGATED WITH PHOSPHONOACETAMIDE, MALONATE, AND CTP OR ATP AT 2.8-ANGSTROMS RESOLUTION AND NEUTRAL P*H | | Descriptor: | ASPARTATE CARBAMOYLTRANSFERASE (R STATE), CATALYTIC CHAIN, ASPARTATE CARBAMOYLTRANSFERASE REGULATORY CHAIN, ... | | Authors: | Gouaux, J.E, Stevens, R.C, Lipscomb, W.N. | | Deposit date: | 1989-09-22 | | Release date: | 1990-10-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of aspartate carbamoyltransferase ligated with phosphonoacetamide, malonate, and CTP or ATP at 2.8-A resolution and neutral pH.
Biochemistry, 29, 1990
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3R2Q
 | | Crystal Structure Analysis of yibF from E. Coli | | Descriptor: | 1,2-ETHANEDIOL, GLUTATHIONE, PHOSPHATE ION, ... | | Authors: | Ladner, J.E, Harp, J, Schaab, M, Stournan, N.V, Armstrong, R.N. | | Deposit date: | 2011-03-14 | | Release date: | 2012-03-14 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Structural and Functional Genomics of YibF, a Glutathione Transferase Homologue from Escherichia coli
to be published
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3RKP
 | | Crystal structure of BcpA*(D312A), the major pilin subunit of Bacillus cereus | | Descriptor: | Collagen adhesion protein | | Authors: | Hendrickx, A.P, Poor, C.B, Jureller, J.E, Budzik, J.M, He, C, Schneewind, O. | | Deposit date: | 2011-04-18 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.243 Å) | | Cite: | Isopeptide bonds of the major pilin protein BcpA influence pilus structure and bundle formation on the surface of Bacillus cereus.
Mol.Microbiol., 85, 2012
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4UXJ
 | | Leishmania major Thymidine Kinase in complex with dTTP | | Descriptor: | MAGNESIUM ION, THYMIDINE KINASE, THYMIDINE-5'-TRIPHOSPHATE, ... | | Authors: | Timm, J, Bosch-Navarrete, C, Recio, E, Nettleship, J.E, Rada, H, Gonzalez-Pacanowska, D, Wilson, K.S. | | Deposit date: | 2014-08-22 | | Release date: | 2015-05-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural and Kinetic Characterization of Thymidine Kinase from Leishmania Major.
Plos Negl Trop Dis, 9, 2015
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