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8QKE
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BU of 8qke by Molmil
PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MH-13)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MH-13), ...
Authors:Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C.
Deposit date:2023-09-15
Release date:2024-03-20
Method:X-RAY DIFFRACTION (1.504 Å)
Cite:Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1
To Be Published
8QKG
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BU of 8qkg by Molmil
PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MAM-125)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MAM-125), ...
Authors:Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C.
Deposit date:2023-09-15
Release date:2024-03-20
Method:X-RAY DIFFRACTION (1.538 Å)
Cite:Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1
To Be Published
8QKJ
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BU of 8qkj by Molmil
PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MAM-133)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MAM-133), ...
Authors:Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C.
Deposit date:2023-09-15
Release date:2024-03-20
Method:X-RAY DIFFRACTION (1.767 Å)
Cite:Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1
To Be Published
5NFR
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BU of 5nfr by Molmil
Crystal structure of malate dehydrogenase from Plasmodium falciparum (PfMDH)
Descriptor: CITRIC ACID, Malate dehydrogenase
Authors:Lunev, S, Romero, A.R, Batista, F.A, Wrenger, C, Groves, M.R.
Deposit date:2017-03-15
Release date:2018-01-31
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Oligomeric interfaces as a tool in drug discovery: Specific interference with activity of malate dehydrogenase of Plasmodium falciparum in vitro.
PLoS ONE, 13, 2018
6RRQ
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BU of 6rrq by Molmil
Crystal structure of tyrosinase PvdP from Pseudomonas aeruginosa bound to copper
Descriptor: COPPER (II) ION, GLYCEROL, PvdP
Authors:Wibowo, J.P, Batista, F.A, van Oosterwijk, N, Groves, M.R, Dekker, F.J, Quax, W.J.
Deposit date:2019-05-20
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:A novel mechanism of inhibition by phenylthiourea on PvdP, a tyrosinase synthesizing pyoverdine of Pseudomonas aeruginosa.
Int.J.Biol.Macromol., 146, 2020
6RRR
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BU of 6rrr by Molmil
Crystal structure of the tyrosinase PvdP from Pseudomonas aeruginosa
Descriptor: GLYCEROL, PvdP
Authors:Wibowo, J.P, Batista, F.A, van Oosterwijk, N, Groves, M.R, Dekker, F.J, Quax, W.J.
Deposit date:2019-05-20
Release date:2020-04-15
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:A novel mechanism of inhibition by phenylthiourea on PvdP, a tyrosinase synthesizing pyoverdine of Pseudomonas aeruginosa.
Int.J.Biol.Macromol., 146, 2020
6RRP
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BU of 6rrp by Molmil
Crystal structure of tyrosinase PvdP from Pseudomonas aeruginosa bound to copper and phenylthiourea
Descriptor: COPPER (II) ION, N-PHENYLTHIOUREA, PvdP
Authors:Wibowo, J.P, Batista, F.A, van Oosterwijk, N, Groves, M.R, Dekker, F.J, Quax, W.J.
Deposit date:2019-05-20
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A novel mechanism of inhibition by phenylthiourea on PvdP, a tyrosinase synthesizing pyoverdine of Pseudomonas aeruginosa.
Int.J.Biol.Macromol., 146, 2020
6FBA
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BU of 6fba by Molmil
Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum with bound inhibitor 2,3-naphthalenediol
Descriptor: Aspartate transcarbamoylase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Lunev, S, Bosch, S.S, Batista, F.A, Wang, C, Wrenger, C, Groves, M.R.
Deposit date:2017-12-18
Release date:2018-02-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of a non-competitive inhibitor of Plasmodium falciparum aspartate transcarbamoylase.
Biochem. Biophys. Res. Commun., 497, 2018
3TKM
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BU of 3tkm by Molmil
Crystal structure PPAR delta binding GW0742
Descriptor: GLYCEROL, Peroxisome proliferator-activated receptor delta, {4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid
Authors:Trivella, D.B.B, Batista, F.H, Polikarpov, I.
Deposit date:2011-08-27
Release date:2012-07-04
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.953 Å)
Cite:Structural Insights into Human Peroxisome Proliferator Activated Receptor Delta (PPAR-Delta) Selective Ligand Binding.
Plos One, 7, 2012
6HL7
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BU of 6hl7 by Molmil
Crystal structure of truncated aspartate transcarbamoylase from Plasmodium falciparum with mutated active site (R109A/K138A) and N-carbamoyl-L-phosphate bound
Descriptor: Aspartate transcarbamoylase, PHOSPHORIC ACID MONO(FORMAMIDE)ESTER
Authors:Bosch, S.S, Lunev, S, Wrenger, C, Groves, M.R.
Deposit date:2018-09-10
Release date:2018-09-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Molecular Target Validation of Aspartate Transcarbamoylase fromPlasmodium falciparumby Torin 2.
Acs Infect Dis., 6, 2020
8COY
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BU of 8coy by Molmil
Structure of the catalytic domain of P. vivax Sub1 (triclinic crystal form) in complex with inhibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, SULFATE ION, ...
Authors:Martinez, M, Bouillon, A, Batista, F, Alzari, P.M, Barale, J.C, Haouz, A.
Deposit date:2023-03-01
Release date:2023-07-19
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.507 Å)
Cite:3D structures of the Plasmodium vivax subtilisin-like drug target SUB1 reveal conformational changes to accommodate a substrate-derived alpha-ketoamide inhibitor.
Acta Crystallogr D Struct Biol, 79, 2023
8CP0
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BU of 8cp0 by Molmil
Structure of the catalytic domain of P. vivax Sub1 (trigonal crystal form)
Descriptor: CALCIUM ION, subtilisin
Authors:Martinez, M, Bouillon, A, Batista, F, Alzari, P.M, Barale, J.C, Haouz, A.
Deposit date:2023-03-01
Release date:2023-07-19
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.251 Å)
Cite:3D structures of the Plasmodium vivax subtilisin-like drug target SUB1 reveal conformational changes to accommodate a substrate-derived alpha-ketoamide inhibitor.
Acta Crystallogr D Struct Biol, 79, 2023
8COZ
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BU of 8coz by Molmil
Structure of the catalytic domain of P. vivax Sub1 (triclinic crystal form)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, SULFATE ION, ...
Authors:Martinez, M, Bouillon, A, Batista, F, Alzari, P.M, Barale, J.C, Haouz, A.
Deposit date:2023-03-01
Release date:2023-07-19
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.438 Å)
Cite:3D structures of the Plasmodium vivax subtilisin-like drug target SUB1 reveal conformational changes to accommodate a substrate-derived alpha-ketoamide inhibitor.
Acta Crystallogr D Struct Biol, 79, 2023
6AN1
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BU of 6an1 by Molmil
Crystal structure of the complex between PPARgamma LBD and the ligand AM-879
Descriptor: 4-({2-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}methyl)benzoic acid, Peroxisome proliferator-activated receptor gamma
Authors:Veras, H, Figueira, A.C, le Maire, A.
Deposit date:2017-08-11
Release date:2018-02-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.687 Å)
Cite:Screening for PPAR Non-Agonist Ligands Followed by Characterization of a Hit, AM-879, with Additional No-Adipogenic and cdk5-Mediated Phosphorylation Inhibition Properties.
Front Endocrinol (Lausanne), 9, 2018
7KJJ
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BU of 7kjj by Molmil
Reconstructed ancestor of HIUases and Transthyretins
Descriptor: 1,2-ETHANEDIOL, 3,5,3',5'-TETRAIODO-L-THYRONINE, TTR ancestor
Authors:Nagem, R.A.P, Bleicher, L, Costa, M.A.F.
Deposit date:2020-10-26
Release date:2021-05-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Reenacting the Birth of a Function: Functional Divergence of HIUases and Transthyretins as Inferred by Evolutionary and Biophysical Studies.
J.Mol.Evol., 89, 2021
7KCN
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BU of 7kcn by Molmil
Reconstructed ancestor of HIUases and Transthyretins
Descriptor: 1,2-ETHANEDIOL, HIUase-TTR ancestor, PHOSPHATE ION
Authors:Nagem, R.A.P, Bleicher, L, Costa, M.A.F.
Deposit date:2020-10-06
Release date:2021-05-19
Last modified:2021-08-18
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Reenacting the Birth of a Function: Functional Divergence of HIUases and Transthyretins as Inferred by Evolutionary and Biophysical Studies.
J.Mol.Evol., 89, 2021
6Y91
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BU of 6y91 by Molmil
Crystal structure of malate dehydrogenase from Plasmodium Falciparum in complex with NADH
Descriptor: Malate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Romero, A.R, Calderone, V, Gentili, M, Lunev, S, Groves, M, Popowicz, G, Domling, A, Sattler, M.
Deposit date:2020-03-06
Release date:2021-03-31
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A fragment-based approach identifies an allosteric pocket that impacts malate dehydrogenase activity.
Commun Biol, 4, 2021
6R8G
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BU of 6r8g by Molmil
Crystal structure of malate dehydrogenase from Plasmodium Falciparum in complex with 4-(3,4-difluorophenyl)thiazol-2-amine
Descriptor: 4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine, Malate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Romero, A.R, Calderone, V, Gentili, M, Lunev, S, Groves, M, Popowicz, G, Domling, A, Sattler, M.
Deposit date:2019-04-01
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Fragment-Based Approach Identifies an Allosteric Pocket that Impacts Malate Dehydrogenase Activity
Commun Biol, 2021

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PDB entries from 2024-03-27

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