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5TBO
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BU of 5tbo by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM421
Descriptor: 2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
Authors:Deng, X, Phillips, M.
Deposit date:2016-09-12
Release date:2016-09-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.151 Å)
Cite:A Triazolopyrimidine-Based Dihydroorotate Dehydrogenase Inhibitor with Improved Drug-like Properties for Treatment and Prevention of Malaria.
ACS Infect Dis, 2, 2016
5V3Z
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BU of 5v3z by Molmil
Crystal Structure of the D1607N mutant form of Thioesterase domain of Mtb Pks13
Descriptor: PENTAETHYLENE GLYCOL, Polyketide synthase Pks13 (Termination polyketide synthase), SULFATE ION
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.881 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V41
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BU of 5v41 by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM5
Descriptor: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.051 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V42
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BU of 5v42 by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM3
Descriptor: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.987 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3Y
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BU of 5v3y by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM16
Descriptor: 2-(4-hydroxyphenyl)-~{N}-methyl-5-oxidanyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide, Polyketide synthase Pks13 (Termination polyketide synthase), SULFATE ION
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3W
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BU of 5v3w by Molmil
Crystal Structure of the Apo form of Thioesterase domain of Mtb Pks13
Descriptor: (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol, Polyketide synthase Pks13 (Termination polyketide synthase)
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.723 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3X
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BU of 5v3x by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM1
Descriptor: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.936 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V40
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BU of 5v40 by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM6
Descriptor: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.991 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5L8J
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BU of 5l8j by Molmil
Aurora-A kinase domain in complex with vNAR-D01 S93R
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ...
Authors:Burgess, S.G, Bayliss, R.
Deposit date:2016-06-08
Release date:2016-07-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Allosteric inhibition of Aurora-A kinase by a synthetic vNAR domain.
Open Biology, 6, 2016
5L8L
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BU of 5l8l by Molmil
Aurora-A kinase domain in complex with vNAR-D01 (crystal form 1)
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ...
Authors:Burgess, S.G, Bayliss, R.
Deposit date:2016-06-08
Release date:2016-07-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Allosteric inhibition of Aurora-A kinase by a synthetic vNAR domain.
Open Biology, 6, 2016
5L8K
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BU of 5l8k by Molmil
Aurora-A kinase domain in complex with vNAR-D01 (crystal form 2)
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ...
Authors:Burgess, S.G, Bayliss, R.
Deposit date:2016-06-08
Release date:2016-07-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Allosteric inhibition of Aurora-A kinase by a synthetic vNAR domain.
Open Biology, 6, 2016
5FB8
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BU of 5fb8 by Molmil
Structure of Interleukin-16 bound to the 14.1 antibody
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Anti-IL-16 antibody 14.1 Fab domain Heavy Chain, ...
Authors:Hall, G, Cowan, R, Bayliss, R, Carr, M.
Deposit date:2015-12-14
Release date:2016-06-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structure of a Potential Therapeutic Antibody Bound to Interleukin-16 (IL-16): MECHANISTIC INSIGHTS AND NEW THERAPEUTIC OPPORTUNITIES.
J.Biol.Chem., 291, 2016
8B3K
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BU of 8b3k by Molmil
Crystal structure of human Plexin-B1 (20-535) in the unbound state
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, Plexin-B1
Authors:Cowan, R, Hall, G, Carr, M.
Deposit date:2022-09-16
Release date:2023-05-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.685 Å)
Cite:Nanobody inhibitors of Plexin-B1 identify allostery in plexin-semaphorin interactions and signaling.
J.Biol.Chem., 299, 2023
4ORI
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BU of 4ori by Molmil
Rat dihydroorotate dehydrogenase bound with DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine)
Descriptor: Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ...
Authors:Deng, X, Phillips, M.A.
Deposit date:2014-02-11
Release date:2014-06-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Fluorine Modulates Species Selectivity in the Triazolopyrimidine Class of Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors.
J.Med.Chem., 57, 2014
4OQV
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BU of 4oqv by Molmil
High resolution crystal structure of human dihydroorotate dehydrogenase bound with DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine)
Descriptor: ACETIC ACID, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
Authors:Deng, X, Phillips, M.A.
Deposit date:2014-02-10
Release date:2014-06-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Fluorine Modulates Species Selectivity in the Triazolopyrimidine Class of Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors.
J.Med.Chem., 57, 2014
4ORM
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BU of 4orm by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine)
Descriptor: Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ...
Authors:Deng, X, Phillips, M.A.
Deposit date:2014-02-11
Release date:2014-06-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Fluorine Modulates Species Selectivity in the Triazolopyrimidine Class of Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors.
J.Med.Chem., 57, 2014
4GAY
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BU of 4gay by Molmil
Structure of the broadly neutralizing antibody AP33
Descriptor: NEUTRALIZING ANTIBODY AP33 HEAVY CHAIN, NEUTRALIZING ANTIBODY AP33 LIGHT CHAIN, TRIETHYLENE GLYCOL
Authors:Potter, J.A, Owsianka, A, Jeffery, N, Matthews, D, Keck, Z, Lau, P, Foung, S.K.H, Taylor, G.L, Patel, A.H.
Deposit date:2012-07-26
Release date:2012-10-10
Last modified:2012-11-21
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Toward a Hepatitis C Virus Vaccine: the Structural Basis of Hepatitis C Virus Neutralization by AP33, a Broadly Neutralizing Antibody.
J.Virol., 86, 2012
4GAG
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BU of 4gag by Molmil
Structure of the broadly neutralizing antibody AP33 in complex with its HCV epitope (E2 residues 412-423)
Descriptor: GLYCEROL, Genome polyprotein, NEUTRALIZING ANTIBODY AP33 HEAVY CHAIN, ...
Authors:Potter, J.A, Owsianka, A, Angus, A.G.N, Jeffery, N, Matthews, D, Keck, Z, Lau, P, Foung, S.K.H, Taylor, G.L, Patel, A.H.
Deposit date:2012-07-25
Release date:2012-10-10
Last modified:2019-12-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Toward a Hepatitis C Virus Vaccine: the Structural Basis of Hepatitis C Virus Neutralization by AP33, a Broadly Neutralizing Antibody.
J.Virol., 86, 2012
8BB7
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BU of 8bb7 by Molmil
Crystal structure of Mouse Plexin-B1 (20-535) in complex with VHH15
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Plexin-B1, VHH15 Nanobody
Authors:Cowan, R, Hall, G, Carr, M.
Deposit date:2022-10-12
Release date:2023-05-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Nanobody inhibitors of Plexin-B1 identify allostery in plexin-semaphorin interactions and signaling.
J.Biol.Chem., 299, 2023
8BF4
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BU of 8bf4 by Molmil
Crystal structure of Mouse Plexin-B1 (20-535) in complex with VHH15 and VHH14
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:Cowan, R, Hall, G, Carr, M.
Deposit date:2022-10-24
Release date:2023-05-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Nanobody inhibitors of Plexin-B1 identify allostery in plexin-semaphorin interactions and signaling.
J.Biol.Chem., 299, 2023
5CJ6
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BU of 5cj6 by Molmil
Crystal Structure of a Selective Androgen Receptor Modulator Bound to the Ligand Binding Domain of the Human Androgen Receptor
Descriptor: 2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile, Androgen receptor, small peptide
Authors:Luz, J.G, Saeed, A, Wang, Y.
Deposit date:2015-07-14
Release date:2016-01-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:2-Chloro-4-[[(1R,2R)-2-hydroxy-2-methyl-cyclopentyl]amino]-3-methyl-benzonitrile: A Transdermal Selective Androgen Receptor Modulator (SARM) for Muscle Atrophy.
J.Med.Chem., 59, 2016
5DEL
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BU of 5del by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM59
Descriptor: Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ...
Authors:Phillips, M, Deng, X.
Deposit date:2015-08-25
Release date:2015-10-07
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The X-ray structure of Plasmodium falciparum dihydroorotate dehydrogenase bound to a potent and selective N-phenylbenzamide inhibitor reveals novel binding-site interactions.
Acta Crystallogr.,Sect.F, 71, 2015
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