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7Q2M
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BU of 7q2m by Molmil
Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with but-3-yn-2-amine hydrochloride
Descriptor: (2S)-but-3-yn-2-amine, Cholinephosphate cytidylyltransferase
Authors:Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.F.
Deposit date:2021-10-25
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors.
To Be Published
7PZX
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BU of 7pzx by Molmil
LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
Descriptor: (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-2-hydroxy-1-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
Authors:Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M.
Deposit date:2021-10-13
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
7L9Q
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BU of 7l9q by Molmil
Wild-type Pseudomonas fluorescens isocyanide hydratase (WT-1) at 274K, Refmac5-refined
Descriptor: Isonitrile hydratase InhA
Authors:Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A.
Deposit date:2021-01-04
Release date:2021-02-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.149 Å)
Cite:Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters.
Struct Dyn., 8, 2021
7Z35
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BU of 7z35 by Molmil
Crystal structure of PEX13 SH3 domain of Trypanosoma cruzi
Descriptor: Putative peroxin 13
Authors:Sonani, R.R, Dubin, G.
Deposit date:2022-03-01
Release date:2023-03-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of PEX13 SH3 domain of Trypanosoma cruzi
To Be Published
7PCU
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BU of 7pcu by Molmil
Crystal structure of YTHDF1 YTH domain in complex with ebselen
Descriptor: N-phenyl-2-selanylbenzamide, YTH domain-containing family protein 1
Authors:Dalle Vedove, A, Cazzanelli, G, Quattrone, A, Provenzani, A, Lolli, G.
Deposit date:2021-08-04
Release date:2022-12-07
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Small-Molecule Ebselen Binds to YTHDF Proteins Interfering with the Recognition of N 6 -Methyladenosine-Modified RNAs.
Acs Pharmacol Transl Sci, 5, 2022
7L9Z
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BU of 7l9z by Molmil
Pseudomonas fluorescens G150A isocyanide hydratase (G150A-1) at 274K, Refmac5-refined
Descriptor: Isonitrile hydratase InhA
Authors:Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A.
Deposit date:2021-01-05
Release date:2021-02-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters.
Struct Dyn., 8, 2021
7A78
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BU of 7a78 by Molmil
Crystal structure of RXR beta LBD in complexes with palmitic acid and GRIP-1 peptide
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Nuclear receptor coactivator 2, ...
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-08-27
Release date:2020-10-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms.
Int J Mol Sci, 21, 2020
6HEH
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BU of 6heh by Molmil
Structure of the catalytic domain of USP28 (insertion deleted)
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Ubiquitin carboxyl-terminal hydrolase 28,Ubiquitin carboxyl-terminal hydrolase 28
Authors:Gersch, M, Komander, D.
Deposit date:2018-08-20
Release date:2019-03-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Distinct USP25 and USP28 Oligomerization States Regulate Deubiquitinating Activity.
Mol.Cell, 74, 2019
7LA3
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BU of 7la3 by Molmil
Pseudomonas fluorescens G150A isocyanide hydratase (G150A-3) at 274K, Refmac5-refined
Descriptor: Isonitrile hydratase InhA
Authors:Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A.
Deposit date:2021-01-05
Release date:2021-02-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.349 Å)
Cite:Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters.
Struct Dyn., 8, 2021
7A7B
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BU of 7a7b by Molmil
Bacillithiol Disulfide Reductase Bdr (YpdA) from Staphylococcus aureus
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, YpdA family putative bacillithiol disulfide reductase Bdr
Authors:Hammerstad, M, Hersleth, H.-P.
Deposit date:2020-08-27
Release date:2020-12-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:The Crystal Structures of Bacillithiol Disulfide Reductase Bdr (YpdA) Provide Structural and Functional Insight into a New Type of FAD-Containing NADPH-Dependent Oxidoreductase.
Biochemistry, 59, 2020
7PV7
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BU of 7pv7 by Molmil
Crystal structure of dimeric Porphyromonas gingivalis PorX, a type 9 secretion system response regulator.
Descriptor: BERYLLIUM TRIFLUORIDE ION, FORMIC ACID, GLYCEROL, ...
Authors:Schmitz, C.A, Madej, M, Potempa, J, Sola, M.
Deposit date:2021-10-01
Release date:2022-12-14
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Response regulator PorX coordinates oligonucleotide signalling and gene expression to control the secretion of virulence factors.
Nucleic Acids Res., 50, 2022
6HEI
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BU of 6hei by Molmil
Structure of the catalytic domain of USP28 (insertion deleted) bound to Ubiquitin-PA
Descriptor: 1,2-ETHANEDIOL, Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 28,Ubiquitin carboxyl-terminal hydrolase 28
Authors:Gersch, M, Komander, D.
Deposit date:2018-08-20
Release date:2019-03-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Distinct USP25 and USP28 Oligomerization States Regulate Deubiquitinating Activity.
Mol.Cell, 74, 2019
8S3X
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BU of 8s3x by Molmil
LIM Domain Kinase 2 (LIMK2) bound to compound 52
Descriptor: 4-(5-cyclopropyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-~{N}-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2~{H}-pyridine-1-carboxamide, LIM domain kinase 2
Authors:Mathea, S, Chatterjee, D, Preuss, F, Ple, K, Knapp, S.
Deposit date:2024-02-20
Release date:2024-03-06
Last modified:2024-09-18
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Tetrahydropyridine LIMK inhibitors: Structure activity studies and biological characterization.
Eur.J.Med.Chem., 271, 2024
6HEU
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BU of 6heu by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT058
Descriptor: 3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H.
Deposit date:2018-08-20
Release date:2019-08-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.719 Å)
Cite:Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
7AAS
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BU of 7aas by Molmil
Crystal structure of nitrosoglutathione reductase (GSNOR) from Chlamydomonas reinhardtii
Descriptor: CHLORIDE ION, DI(HYDROXYETHYL)ETHER, S-(hydroxymethyl)glutathione dehydrogenase, ...
Authors:Fermani, S, Zaffagnini, M, Falini, G, Lemaire, S.D.
Deposit date:2020-09-04
Release date:2020-12-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural and functional insights into nitrosoglutathione reductase from Chlamydomonas reinhardtii.
Redox Biol, 38, 2020
7PK4
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BU of 7pk4 by Molmil
Tick salivary cystatin Ricistatin in complex with cathepsin V
Descriptor: 1,2-ETHANEDIOL, Cathepsin L2, DI(HYDROXYETHYL)ETHER, ...
Authors:Busa, M, Mares, M.
Deposit date:2021-08-25
Release date:2022-12-14
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Protease-bound structure of Ricistatin provides insights into the mechanism of action of tick salivary cystatins in the vertebrate host.
Cell.Mol.Life Sci., 80, 2023
7LAV
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BU of 7lav by Molmil
Pseudomonas fluorescens G150T isocyanide hydratase (G150T-1) at 274K, Refmac5-refined
Descriptor: Isonitrile hydratase InhA
Authors:Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A.
Deposit date:2021-01-06
Release date:2021-02-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.149 Å)
Cite:Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters.
Struct Dyn., 8, 2021
6BCE
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BU of 6bce by Molmil
Wild-type I-LtrI bound to cognate substrate (pre-cleavage complex)
Descriptor: CALCIUM ION, DNA (27-MER), Ribosomal protein 3/homing endonuclease-like fusion protein
Authors:Brown, C, Zhang, K, McMurrough, T.A, Gloor, G.B, Edgell, D.R, Junop, M.
Deposit date:2017-10-20
Release date:2018-10-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases.
Nucleic Acids Res., 46, 2018
7Z7C
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BU of 7z7c by Molmil
Broadly neutralizing DARPin bnD.8 in complex with the HIV-1 envelope variable loop 3 peptide V3 (BF520)
Descriptor: 1,2-ETHANEDIOL, Broadly neutralizing DARPin bnD.8, Envelope glycoprotein gp160, ...
Authors:Mittl, P.R, Gloegl, M.
Deposit date:2022-03-15
Release date:2023-03-29
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Trapping the HIV-1 V3 loop in a helical conformation enables broad neutralization.
Nat.Struct.Mol.Biol., 30, 2023
7ACH
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BU of 7ach by Molmil
CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747
Descriptor: (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ...
Authors:Kessler, D.
Deposit date:2020-09-10
Release date:2020-11-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747
To Be Published
7LAX
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BU of 7lax by Molmil
Pseudomonas fluorescens G150T isocyanide hydratase (G150T-2) at 274K, Refmac5-refined
Descriptor: Isonitrile hydratase InhA
Authors:Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A.
Deposit date:2021-01-07
Release date:2021-02-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.198 Å)
Cite:Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters.
Struct Dyn., 8, 2021
7Z7W
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BU of 7z7w by Molmil
REP-related Chom18 variant with double GC base pairing
Descriptor: Chom18-GC DNA, STRONTIUM ION
Authors:Svoboda, J, Schneider, B, Berdar, D, Kolenko, P.
Deposit date:2022-03-16
Release date:2023-03-29
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Conformation-based refinement of 18-mer DNA structures.
Acta Crystallogr D Struct Biol, 79, 2023
8S69
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BU of 8s69 by Molmil
Low pH (5.5) as-isolated MSOX movie series dataset 40 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [22.8 MGy]
Descriptor: COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION, ...
Authors:Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S.
Deposit date:2024-02-26
Release date:2024-07-24
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
7LB9
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BU of 7lb9 by Molmil
Pseudomonas fluorescens G150T isocyanide hydratase (G150T-3) at 274K, Refmac5-refined
Descriptor: Isonitrile hydratase InhA
Authors:Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A.
Deposit date:2021-01-07
Release date:2021-02-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.101 Å)
Cite:Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters.
Struct Dyn., 8, 2021
7LBI
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BU of 7lbi by Molmil
Wild-type Pseudomonas fluorescens isocyanide hydratase (WT-2) at 274K, PHENIX-refined
Descriptor: Isonitrile hydratase InhA
Authors:Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A.
Deposit date:2021-01-08
Release date:2021-02-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters.
Struct Dyn., 8, 2021

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數據於2024-11-06公開中

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