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7CXC
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BU of 7cxc by Molmil
Structure of mouse Galectin-3 CRD point mutant (V160A) in complex with TD-139 belonging to P121 space group.
Descriptor: 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside, Galectin-3
Authors:Kumar, A.
Deposit date:2020-09-01
Release date:2021-09-01
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3.
Glycobiology, 31, 2021
8OXX
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BU of 8oxx by Molmil
Transglutaminase 3 in complex with inhibitor Z-don and DH patient-derived Fab DH63-B02
Descriptor: 1,2-ETHANEDIOL, 5-OXO-L-NORLEUCINE, Antibody fab fragment heavy chain, ...
Authors:Heggelund, J.E, Sollid, L.M.
Deposit date:2023-05-02
Release date:2023-10-18
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Autoantibody binding and unique enzyme-substrate intermediate conformation of human transglutaminase 3.
Nat Commun, 14, 2023
6G84
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BU of 6g84 by Molmil
Structure of Cdc14 bound to CBK1 PxL motif
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, CBK1, ...
Authors:Mouilleron, S, Kataria, M, Uhlmann, F.
Deposit date:2018-04-07
Release date:2018-10-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:A PxL motif promotes timely cell cycle substrate dephosphorylation by the Cdc14 phosphatase.
Nat. Struct. Mol. Biol., 25, 2018
5VM6
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BU of 5vm6 by Molmil
The hapten triclocarban bound to the single domain camelid nanobody VHH T10
Descriptor: N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea, SODIUM ION, SULFATE ION, ...
Authors:Tabares-da Rosa, S, Gonzalez-Sapienza, G, Wilson, D.K.
Deposit date:2017-04-26
Release date:2018-05-02
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure and specificity of several triclocarban-binding single domain camelid antibody fragments.
J. Mol. Recognit., 32, 2019
6VBE
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BU of 6vbe by Molmil
Crystal structure of recombinant mutant H180R of human fumarase
Descriptor: Fumarate hydratase, mitochondrial, GLYCEROL, ...
Authors:Ajalla, M.A.A, Nonato, M.C.
Deposit date:2019-12-18
Release date:2020-12-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.899 Å)
Cite:Crystal structure of recombinant mutant H180R of human fumarase
To Be Published
8OYX
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BU of 8oyx by Molmil
De novo designed soluble GPCR-like fold GLF_18
Descriptor: De novo designed soluble GPCR-like protein, PHOSPHATE ION
Authors:Pacesa, M, Correia, B.E.
Deposit date:2023-05-05
Release date:2023-10-18
Last modified:2024-08-14
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Computational design of soluble and functional membrane protein analogues.
Nature, 631, 2024
6N6W
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BU of 6n6w by Molmil
OXA-23 mutant F110A/M221A neutral pH form
Descriptor: Beta-lactamase oxa23
Authors:Smith, C.A, Vakulenko, S.B.
Deposit date:2018-11-27
Release date:2018-12-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Role of the Hydrophobic Bridge in the Carbapenemase Activity of Class D beta-Lactamases.
Antimicrob. Agents Chemother., 63, 2019
5H62
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BU of 5h62 by Molmil
Structure of Transferase mutant-C23S,C199S
Descriptor: 1,2-ETHANEDIOL, MANGANESE (II) ION, Transferase, ...
Authors:Park, J.B, Yoo, Y, Kim, J.
Deposit date:2016-11-10
Release date:2017-12-27
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Structural basis for arginine glycosylation of host substrates by bacterial effector proteins.
Nat Commun, 9, 2018
5L8Y
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BU of 5l8y by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-937
Descriptor: 2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide, FORMIC ACID, GLYCEROL, ...
Authors:Singh, A.K, Anthonyrajah, E.S, Brown, D.G.
Deposit date:2016-06-08
Release date:2018-03-14
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
7CXD
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BU of 7cxd by Molmil
Xray structure of rat Galectin-3 CRD in complex with TD-139 belonging to P121 space group
Descriptor: 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside, BROMIDE ION, Galectin-3
Authors:Kumar, A.
Deposit date:2020-09-01
Release date:2021-09-01
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3.
Glycobiology, 31, 2021
6PJ8
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BU of 6pj8 by Molmil
Time-resolved structural snapshot of proteolysis by GlpG inside the membrane
Descriptor: Peptide aldehyde inhibitor, Rhomboid protease GlpG
Authors:Urban, S, Cho, S.
Deposit date:2019-06-28
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Ten catalytic snapshots of rhomboid intramembrane proteolysis from gate opening to peptide release.
Nat.Struct.Mol.Biol., 26, 2019
5HLY
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BU of 5hly by Molmil
Structure of Pro-Activin A Precursor at 2.3 A Resolution
Descriptor: CHLORIDE ION, Inhibin beta A chain
Authors:Wang, X, Fischer, G, Hyvonen, M.
Deposit date:2016-01-15
Release date:2016-07-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.302 Å)
Cite:Structure and activation of pro-activin A.
Nat Commun, 7, 2016
7CWP
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BU of 7cwp by Molmil
Root induced Secreted protein Tsp1 from Biocontrol fungi Trichoderma virens
Descriptor: Root induced signalling protein
Authors:Gupta, G.D.
Deposit date:2020-08-29
Release date:2021-09-01
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of root induced Secreted protein Tsp1 from Biocontrol fungi Trichoderma virens
To Be Published
6N10
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BU of 6n10 by Molmil
Crystal structure of Arabidopsis thaliana mevalonate 5-diphosphate decarboxylase 1 complexed with (R)-MVAPP
Descriptor: (3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}-3-METHYLPENTANOIC ACID, Diphosphomevalonate decarboxylase MVD1, peroxisomal, ...
Authors:Noel, J.P, Thomas, S.T, Louie, G.V.
Deposit date:2018-11-07
Release date:2019-07-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Substrate Specificity and Engineering of Mevalonate 5-Phosphate Decarboxylase.
Acs Chem.Biol., 14, 2019
6VD8
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BU of 6vd8 by Molmil
Metal-bound C-terminal domain of CzcD transporter from Pseudomonas aeruginosa
Descriptor: Probable cation efflux system protein, ZINC ION
Authors:Maher, M.J.
Deposit date:2019-12-23
Release date:2020-06-24
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and functional characterizations of the C-terminal domains of CzcD proteins.
J.Inorg.Biochem., 208, 2020
6FPG
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BU of 6fpg by Molmil
Structure of the Ustilago maydis chorismate mutase 1 in complex with a Zea mays kiwellin
Descriptor: CITRIC ACID, Chromosome 16, whole genome shotgun sequence, ...
Authors:Altegoer, F, Steinchen, W, Bange, G.
Deposit date:2018-02-09
Release date:2019-01-16
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A kiwellin disarms the metabolic activity of a secreted fungal virulence factor.
Nature, 565, 2019
6YGG
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BU of 6ygg by Molmil
NADase from Aspergillus fumigatus complexed with a substrate anologue
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, AfNADase, ...
Authors:Stromland, O, Ziegler, M, Kallio, J.P.
Deposit date:2020-03-27
Release date:2020-12-23
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of fungal surface NADases predominantly present in pathogenic species.
Nat Commun, 12, 2021
5L97
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BU of 5l97 by Molmil
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 3
Descriptor: 2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Lolli, G, Marchand, J.-R, Caflisch, A.
Deposit date:2016-06-09
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
J. Med. Chem., 59, 2016
6PJP
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BU of 6pjp by Molmil
Time-resolved structural snapshot of proteolysis by GlpG inside the membrane
Descriptor: Peptide aldehyde inhibitor, Rhomboid protease GlpG
Authors:Urban, S, Cho, S.
Deposit date:2019-06-28
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Ten catalytic snapshots of rhomboid intramembrane proteolysis from gate opening to peptide release.
Nat.Struct.Mol.Biol., 26, 2019
6N1A
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BU of 6n1a by Molmil
Crystal structure of an N-acetylgalactosamine deacetylase from F. plautii
Descriptor: CALCIUM ION, Carbohydrate-binding protein, GLYCEROL, ...
Authors:Sim, L, Rahfeld, P, Withers, S.G.
Deposit date:2018-11-08
Release date:2019-06-12
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:An enzymatic pathway in the human gut microbiome that converts A to universal O type blood.
Nat Microbiol, 4, 2019
7CX6
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BU of 7cx6 by Molmil
Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-(+)-1-Phenylethylamine
Descriptor: (1R)-1-phenylethanamine, (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, ...
Authors:Stanfield, J.K, Sugimoto, H, Shoji, O.
Deposit date:2020-09-01
Release date:2021-09-08
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-(+)-1-Phenylethylamine at 1.69 Angstrom Resolution
To Be Published
8ORK
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BU of 8ork by Molmil
cyclic 2,3-diphosphoglycerate synthetase from the hyperthermophilic archaeon Methanothermus fervidus
Descriptor: 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, ...
Authors:De Rose, S.A, Isupov, M.
Deposit date:2023-04-14
Release date:2023-12-06
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Structural characterization of a novel cyclic 2,3-diphosphoglycerate synthetase involved in extremolyte production in the archaeon Methanothermus fervidus .
Front Microbiol, 14, 2023
6FQM
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BU of 6fqm by Molmil
3.06A COMPLEX OF S.AUREUS GYRASE with imidazopyrazinone T1 AND DNA
Descriptor: 7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one, DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3'), DNA gyrase subunit A, ...
Authors:Bax, B.D, Germe, T, Basque, E, Maxwell, A.
Deposit date:2018-02-14
Release date:2018-04-04
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (3.06 Å)
Cite:A new class of antibacterials, the imidazopyrazinones, reveal structural transitions involved in DNA gyrase poisoning and mechanisms of resistance.
Nucleic Acids Res., 46, 2018
5H82
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BU of 5h82 by Molmil
HETEROYOHIMBINE SYNTHASE THAS2 FROM CATHARANTHUS ROSEUS - APO FORM
Descriptor: ZINC ION, heteroyohimbine synthase THAS2
Authors:Stavrinides, A, Tatsis, E.C, Caputi, L, Foureau, E, Stevenson, C.E.M, Lawson, D.M, Courdavault, V, O'Connor, S.E.
Deposit date:2015-12-23
Release date:2016-07-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural investigation of heteroyohimbine alkaloid synthesis reveals active site elements that control stereoselectivity.
Nat Commun, 7, 2016
5KM1
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BU of 5km1 by Molmil
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) GMP catalytic product complex
Descriptor: 1,2-ETHANEDIOL, GUANOSINE-5'-MONOPHOSPHATE, Histidine triad nucleotide-binding protein 1
Authors:Maize, K.M, Finzel, B.C.
Deposit date:2016-06-26
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017

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PDB entries from 2024-11-06

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