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7AT1
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BU of 7at1 by Molmil
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
8CDQ
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BU of 8cdq by Molmil
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
5FNU
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BU of 5fnu by Molmil
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
5FNR
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BU of 5fnr by Molmil
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
1QIQ
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BU of 1qiq by Molmil
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
1QJF
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BU of 1qjf by Molmil
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
5WHV
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BU of 5whv by Molmil
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
1H8E
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BU of 1h8e by Molmil
(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
4UMQ
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BU of 4umq by Molmil
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
4UMT
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BU of 4umt by Molmil
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
4UMU
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BU of 4umu by Molmil
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
4UMP
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BU of 4ump by Molmil
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
4UMR
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BU of 4umr by Molmil
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
1H8H
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BU of 1h8h by Molmil
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
6AT1
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BU of 6at1 by Molmil
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
1HB3
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BU of 1hb3 by Molmil
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
1HB4
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BU of 1hb4 by Molmil
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
1HB2
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BU of 1hb2 by Molmil
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
204D
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BU of 204d by Molmil
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
203D
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BU of 203d by Molmil
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
1QO1
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BU of 1qo1 by Molmil
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
8AT1
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BU of 8at1 by Molmil
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
3R2Q
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BU of 3r2q by Molmil
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
3RKP
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BU of 3rkp by Molmil
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
4UXJ
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BU of 4uxj by Molmil
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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