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7M5L
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BU of 7m5l by Molmil
PCNA bound to peptide mimetic with linker
Descriptor: PROPANE, Peptide mimetic (ACE)RQCSMTCFYHSK(NH2) with linker, Proliferating cell nuclear antigen
Authors:Vandborg, B.A, Bruning, J.B.
Deposit date:2021-03-24
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3 Å)
Cite:A cell permeable bimane-constrained PCNA-interacting peptide.
Rsc Chem Biol, 2, 2021
7P2F
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BU of 7p2f by Molmil
Green-type copper-nitrite reductase from Sinorhizobium meliloti 2011
Descriptor: COPPER (II) ION, Copper-containing nitrite reductase
Authors:Tolmie, C, Opperman, D.J, Ferroni, F.M.
Deposit date:2021-07-05
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Copper nitrite reductase from Sinorhizobium meliloti 2011: Crystal structure and interaction with the physiological versus a nonmetabolically related cupredoxin-like mediator.
Protein Sci., 30, 2021
5FLS
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BU of 5fls by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
Descriptor: (E)-3-(4-chlorophenyl)but-2-enoic acid, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ...
Authors:Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
Deposit date:2015-10-28
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
7XSI
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BU of 7xsi by Molmil
SdnG, a Diels Alderase catalyzed the formation of norbornene skeleton in Sordarin biosynthetic pathway
Descriptor: Sordarin/hypoxysordarin biosynthesis cluster protein G
Authors:Zhang, B, Ge, H.M.
Deposit date:2022-05-14
Release date:2022-12-28
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Biosynthesis of Sordarin Revealing a Diels-Alderase for the Formation of the Norbornene Skeleton.
Angew.Chem.Int.Ed.Engl., 61, 2022
6MEH
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BU of 6meh by Molmil
Crystal structure of broadly neutralizing antibody HEPC74 in complex with Hepatitis C virus envelope glycoprotein E2 ectodomain
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, E2 glycoprotein, ...
Authors:Flyak, A.I, Bjorkman, P.J.
Deposit date:2018-09-06
Release date:2018-11-21
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:HCV Broadly Neutralizing Antibodies Use a CDRH3 Disulfide Motif to Recognize an E2 Glycoprotein Site that Can Be Targeted for Vaccine Design.
Cell Host Microbe, 24, 2018
7OWD
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BU of 7owd by Molmil
Structure of CYLD CAP-Gly3 (467-552) bound to Ub; tetragonal space group
Descriptor: Ubiquitin, Ubiquitin carboxyl-terminal hydrolase CYLD
Authors:Elliott, P.R, Komander, D.
Deposit date:2021-06-17
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Regulation of CYLD activity and specificity by phosphorylation and ubiquitin-binding CAP-Gly domains.
Cell Rep, 37, 2021
6LXT
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BU of 6lxt by Molmil
Structure of post fusion core of 2019-nCoV S2 subunit
Descriptor: Spike protein S2, TETRAETHYLENE GLYCOL, ZINC ION
Authors:Zhu, Y, Sun, F.
Deposit date:2020-02-11
Release date:2020-02-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Inhibition of SARS-CoV-2 (previously 2019-nCoV) infection by a highly potent pan-coronavirus fusion inhibitor targeting its spike protein that harbors a high capacity to mediate membrane fusion.
Cell Res., 30, 2020
8K5N
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BU of 8k5n by Molmil
Discovery of Novel PD-L1 Inhibitors That Induce Dimerization and Degradation of PD-L1 Based on Fragment Coupling Strategy
Descriptor: 3-[(1~{S})-1-[6-methoxy-3-methyl-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]oxy-2,3-dihydro-1~{H}-inden-4-yl]-2-methyl-~{N}-[5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]benzamide, Programmed cell death 1 ligand 1
Authors:Cheng, Y, Xiao, Y.B.
Deposit date:2023-07-22
Release date:2024-01-03
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Novel PD-L1 Inhibitors That Induce the Dimerization, Internalization, and Degradation of PD-L1 Based on the Fragment Coupling Strategy.
J.Med.Chem., 66, 2023
5C4R
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BU of 5c4r by Molmil
CobK precorrin-6A reductase
Descriptor: Precorrin-6A reductase
Authors:Gu, S, Pickersgill, R.W.
Deposit date:2015-06-18
Release date:2016-11-16
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (3.17 Å)
Cite:Crystal structure of CobK reveals strand-swapping between Rossmann-fold domains and molecular basis of the reduced precorrin product trap.
Sci Rep, 5, 2015
5TFT
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BU of 5tft by Molmil
Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex
Descriptor: (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Hsu, M.H, Johnson, E.F.
Deposit date:2016-09-26
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
5TGJ
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BU of 5tgj by Molmil
Structure of the SNX5 PX domain in complex with chlamydial protein IncE in space group I2
Descriptor: IncE, Sorting nexin-5
Authors:Collins, B, Paul, B.
Deposit date:2016-09-28
Release date:2017-10-11
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of the SNX5 PX domain in complex with chlamydial protein IncE
To Be Published
7P9C
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BU of 7p9c by Molmil
Escherichia coli type II L-asparaginase
Descriptor: L-asparaginase 2
Authors:Maggi, M, Scotti, C.
Deposit date:2021-07-27
Release date:2021-10-20
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Revealing Escherichia coli type II L-asparaginase active site flexible loop in its open, ligand-free conformation.
Sci Rep, 11, 2021
7TO8
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BU of 7to8 by Molmil
BRD3-BD1 in complex with RaPID linear peptide 2xAcK.1 (diAcK.1)
Descriptor: 2xAcK.1 (diAcK.1), Bromodomain-containing protein 3, GLYCEROL
Authors:Patel, K, Low, J.K.K, Mackay, J.P.
Deposit date:2022-01-23
Release date:2023-01-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:mRNA display reveals a class of high-affinity bromodomain-binding motifs that are not found in the human proteome.
J.Biol.Chem., 299, 2023
5FLF
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BU of 5flf by Molmil
DISEASE LINKED MUTATION IN FGFR
Descriptor: ACETATE ION, CHLORIDE ION, FIBROBLAST GROWTH FACTOR RECEPTOR 1, ...
Authors:Thiyagarajan, N, Bunney, T.D, Katan, M.
Deposit date:2015-10-26
Release date:2016-03-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Landscape of Activating Cancer Mutations in Fgfr Kinases and Their Differential Responses to Inhibitors in Clinical Use.
Oncotarget, 7, 2016
5FJS
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BU of 5fjs by Molmil
Bacterial beta-glucosidase reveals the structural and functional basis of genetic defects in human glucocerebrosidase 2 (GBA2)
Descriptor: CALCIUM ION, GLUCOSYLCERAMIDASE
Authors:Charoenwattanasatien, R, Pengthaisong, S, Breen, I, Mutoha, R, Sansenya, S, Hua, Y, Tankrathok, A, Wu, L, Songsiriritthigul, C, Tanaka, H, Williams, S.J, Davies, G.J, Kurisu, G, Ketudat Cairns, J.R.
Deposit date:2015-10-12
Release date:2016-05-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Bacterial Beta-Glucosidase Reveals the Structural and Functional Basis of Genetic Defects in Human Glucocerebrosidase 2 (Gba2)
Acs Chem.Biol., 11, 2016
7MU3
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BU of 7mu3 by Molmil
human carbonic anhydrase 9 mimic with compound
Descriptor: Carbonic anhydrase 2, GLYCEROL, IMIDAZOLE, ...
Authors:Peat, T.S.
Deposit date:2021-05-14
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Privileged scaffolds in medicinal chemistry: Studies on pyrazolo[1,5-a]pyrimidines on sulfonamide containing Carbonic Anhydrase inhibitors.
Bioorg.Med.Chem.Lett., 49, 2021
8OE2
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BU of 8oe2 by Molmil
Structure of hyperstable haloalkane dehalogenase variant DhaA223
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ...
Authors:Marek, M.
Deposit date:2023-03-10
Release date:2024-01-17
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Advancing Enzyme's Stability and Catalytic Efficiency through Synergy of Force-Field Calculations, Evolutionary Analysis, and Machine Learning.
Acs Catalysis, 13, 2023
7OWC
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BU of 7owc by Molmil
Structure of CYLD CAP-Gly3 (467-565) bound to Ub; orthorhobic space group
Descriptor: Deubiquitinating enzyme CYLD, Ubiquitin-60S ribosomal protein L40
Authors:Elliott, P.R, Komander, D.
Deposit date:2021-06-17
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Regulation of CYLD activity and specificity by phosphorylation and ubiquitin-binding CAP-Gly domains.
Cell Rep, 37, 2021
5C8V
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BU of 5c8v by Molmil
Lucilia cuprina alpha esterase 7: Gly137Asp
Descriptor: Carboxylic ester hydrolase
Authors:Correy, G.J, Mabbitt, P.D, Jackson, C.J.
Deposit date:2015-06-26
Release date:2016-03-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Conformational Disorganization within the Active Site of a Recently Evolved Organophosphate Hydrolase Limits Its Catalytic Efficiency.
Biochemistry, 55, 2016
5FJ1
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BU of 5fj1 by Molmil
Structure of the standard kink turn HmKt-7 as stem loop in P212121 space group
Descriptor: HMKT-7, MAGNESIUM ION, SODIUM ION
Authors:Huang, L, Lilley, D.M.J.
Deposit date:2015-10-05
Release date:2016-05-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:A Critical Base Pair in K-Turns Determines the Conformational Class Adopted, and Correlates with Biological Function.
Nucleic Acids Res., 44, 2016
8QME
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BU of 8qme by Molmil
Structural characterization of beta-xyloxidase XynB2 from Geobacillus stearothermophilus CECT43
Descriptor: ACETATE ION, Beta-xylosidase, GLYCEROL, ...
Authors:Gavira, J.A, Martinez-Rodriguez, S.
Deposit date:2023-09-22
Release date:2024-03-27
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural Characterization of beta-Xylosidase XynB2 from Geobacillus stearothermophilus CECT43: A Member of the Glycoside Hydrolase Family GH52
Crystals, 14, 2024
7M7K
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BU of 7m7k by Molmil
Crystal structure of uridine bound to Geobacillus thermoglucosidasius pyrimidine nucleoside phosphorylase PyNP
Descriptor: Pyrimidine-nucleoside phosphorylase, SULFATE ION, URIDINE
Authors:Pausch, P, Bange, G.
Deposit date:2021-03-28
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Diversification of 4'-Methylated Nucleosides by Nucleoside Phosphorylases
Acs Catalysis, 2021
5FNI
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BU of 5fni by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
Descriptor: 5-[[3,4-bis(chloranyl)phenoxy]methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ...
Authors:Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
Deposit date:2015-11-15
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5THQ
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BU of 5thq by Molmil
Comprehensive Analysis of a Novel Ketoreductase for Pentangular Polyphenol Biosynthesis
Descriptor: 3-oxoacyl-ACP reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Valentic, T.R, Tsai, S.C, Brady, S.F.
Deposit date:2016-09-30
Release date:2016-11-09
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Comprehensive Analysis of a Novel Ketoreductase for Pentangular Polyphenol Biosynthesis.
ACS Chem. Biol., 11, 2016
5FRN
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BU of 5frn by Molmil
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ419 (compound 4c)
Descriptor: 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide, 5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP *TP*CP*GP*CP*A)-3', 5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP *AP*CP*A)-3', ...
Authors:Maskell, D.P, Pye, V.E, Cherepanov, P.
Deposit date:2015-12-18
Release date:2016-02-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:HIV-1 Integrase Strand Transfer Inhibitors with Reduced Susceptibility to Drug Resistant Mutant Integrases.
Acs Chem.Biol., 11, 2016

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PDB entries from 2024-10-30

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