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7QGE
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BU of 7qge by Molmil
H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6,7,8-TETRABROMOBENZOTRIAZOLE (TBBt) AT PH 8.5
Descriptor: 4,5,6,7-TETRABROMOBENZOTRIAZOLE, CHLORIDE ION, Casein kinase II subunit alpha, ...
Authors:Winiewska-Szajewska, M, Czapinska, H, Kaus-Drobek, M, Piasecka, A, Mieczkowska, K, Dadlez, M, Bochtler, M, Poznanski, J.
Deposit date:2021-12-08
Release date:2022-10-19
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Competition between electrostatic interactions and halogen bonding in the protein-ligand system: structural and thermodynamic studies of 5,6-dibromobenzotriazole-hCK2 alpha complexes.
Sci Rep, 12, 2022
1PSV
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BU of 1psv by Molmil
COMPUTATIONALLY DESIGNED PEPTIDE WITH A BETA-BETA-ALPHA FOLD SELECTION, NMR, 32 STRUCTURES
Descriptor: PDA8D
Authors:Dahiyat, B.I, Sarisky, C.A, Mayo, S.L.
Deposit date:1997-10-29
Release date:1998-01-28
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:De novo protein design: towards fully automated sequence selection.
J.Mol.Biol., 273, 1997
1BG9
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BARLEY ALPHA-AMYLASE WITH SUBSTRATE ANALOGUE ACARBOSE
Descriptor: 1,4-ALPHA-D-GLUCAN GLUCANOHYDROLASE, 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose, 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose-(1-4)-beta-D-glucopyranose, ...
Authors:Kadziola, A, Haser, R.
Deposit date:1998-06-05
Release date:1999-06-15
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Molecular structure of a barley alpha-amylase-inhibitor complex: implications for starch binding and catalysis.
J.Mol.Biol., 278, 1998
3MX6
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BU of 3mx6 by Molmil
Crystal structure of methionine aminopeptidase from Rickettsia prowazekii bound to methionine
Descriptor: MANGANESE (II) ION, METHIONINE, Methionine aminopeptidase, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2010-05-06
Release date:2010-05-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Rickettsia prowazekii methionine aminopeptidase as a promising target for the development of antibacterial agents.
Bioorg.Med.Chem., 25, 2017
3MR1
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BU of 3mr1 by Molmil
Crystal structure of methionine aminopeptidase from Rickettsia prowazekii
Descriptor: CHLORIDE ION, MANGANESE (II) ION, Methionine aminopeptidase, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2010-04-28
Release date:2010-05-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Rickettsia prowazekii methionine aminopeptidase as a promising target for the development of antibacterial agents.
Bioorg.Med.Chem., 25, 2017
4V2W
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BU of 4v2w by Molmil
JMJD2A COMPLEXED WITH NI(II), NOG AND HISTONE H3K27me3 PEPTIDE (16-35)
Descriptor: CHLORIDE ION, GLYCEROL, HISTONE H3.1T, ...
Authors:Chowdhury, R, Zafred, D, Schofield, C.J.
Deposit date:2014-10-15
Release date:2014-11-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Studies on the Catalytic Domains of Multiple Jmjc Oxygenases Using Peptide Substrates.
Epigenetics, 9, 2014
4W4X
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BU of 4w4x by Molmil
JNK2/3 in complex with 3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide
Descriptor: 3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide, c-jun NH2-terminal kinase 3
Authors:Park, H, Iqbal, S, Hernandez, P, Mora, R, Zheng, K, Feng, Y, LoGrasso, P.
Deposit date:2014-08-15
Release date:2015-02-11
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structural Basis and Biological Consequences for JNK2/3 Isoform Selective Aminopyrazoles.
Sci Rep, 5, 2015
6U7C
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BU of 6u7c by Molmil
Human GRK2 in complex with Gbetagamma subunits and CCG258747
Descriptor: 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(2H-indazol-3-yl)methyl]benzamide, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Bouley, R, Tesmer, J.J.G.
Deposit date:2019-09-02
Release date:2020-04-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:A New Paroxetine-Based GRK2 Inhibitor Reduces Internalization of themu-Opioid Receptor.
Mol.Pharmacol., 97, 2020
7MX4
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BU of 7mx4 by Molmil
CD1c with antigen analogue 1
Descriptor: (2S)-2,3-dihydroxypropyl hexadecanoate, (4S,8R,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl (1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl hydrogen (R)-phosphate, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ...
Authors:Cao, T.P, Shahine, A, Rossjohn, J.
Deposit date:2021-05-18
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells.
J.Biol.Chem., 297, 2021
7MXF
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BU of 7mxf by Molmil
CD1c with antigen analogue 2
Descriptor: (2S)-2,3-dihydroxypropyl hexadecanoate, 2,6-anhydro-1-deoxy-1-[(S)-hydroxy{[(4R,8S,12R,16R,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ...
Authors:Cao, T.P, Shahine, A, Rossjohn, J.
Deposit date:2021-05-19
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells.
J.Biol.Chem., 297, 2021
7MXH
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BU of 7mxh by Molmil
CD1c with antigen analogue 3
Descriptor: (2S)-2,3-dihydroxypropyl hexadecanoate, 2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Cao, T.P, Shahine, A, Rossjohn, J.
Deposit date:2021-05-19
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells.
J.Biol.Chem., 297, 2021
2UUJ
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BU of 2uuj by Molmil
Thrombin-hirugen-gw473178 ternary complex at 1.32A resolution
Descriptor: CALCIUM ION, HIRUDIN I, HUMAN ALPHA THROMBIN, ...
Authors:Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R.
Deposit date:2007-03-03
Release date:2007-09-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:The Determination of Protonation States in Proteins.
Acta Crystallogr.,Sect.D, 63, 2007
2UUK
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BU of 2uuk by Molmil
Thrombin-hirugen-gw420128 ternary complex at 1.39A resolution
Descriptor: CALCIUM ION, HIRUDIN I, HUMAN ALPHA THROMBIN, ...
Authors:Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R.
Deposit date:2007-03-03
Release date:2007-09-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:The Determination of Protonation States in Proteins.
Acta Crystallogr.,Sect.D, 63, 2007
2UU8
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BU of 2uu8 by Molmil
X-ray structure of Ni, Ca concanavalin A at Ultra-high resolution (0. 94A)
Descriptor: CALCIUM ION, CONCANAVALIN, NICKEL (II) ION
Authors:Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R.
Deposit date:2007-03-01
Release date:2007-07-31
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:The Determination of Protonation States in Proteins.
Acta Crystallogr.,Sect.D, 63, 2007
4ZV6
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BU of 4zv6 by Molmil
Crystal structure of the artificial alpharep-7 octarellinV.1 complex
Descriptor: AlphaRep-7, Octarellin V.1
Authors:Figueroa, M, Sleutel, M, Urvoas, A, Valerio-Lepiniec, M, Minard, P, Martial, J.A, van de Weerdt, C.
Deposit date:2015-05-18
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:The unexpected structure of the designed protein Octarellin V.1 forms a challenge for protein structure prediction tools.
J.Struct.Biol., 195, 2016
5BOP
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BU of 5bop by Molmil
Crystal structure of the artificial nanobody octarellinV.1 complex
Descriptor: Nanobody, Octarellin V.1
Authors:Figueroa, M, Sleutel, M, Pardon, E, Steyaert, J, Martial, J.A, van de Weerdt, C.
Deposit date:2015-05-27
Release date:2016-05-25
Last modified:2016-06-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The unexpected structure of the designed protein Octarellin V.1 forms a challenge for protein structure prediction tools.
J.Struct.Biol., 195, 2016
7NBT
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BU of 7nbt by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21
Descriptor: 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Talibov, V.O.
Deposit date:2021-01-27
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7NEO
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BU of 7neo by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15
Descriptor: 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Talibov, V.O.
Deposit date:2021-02-04
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7O46
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BU of 7o46 by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17
Descriptor: 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5
Authors:Talibov, V.O.
Deposit date:2021-04-05
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7OVG
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BU of 7ovg by Molmil
The C146A variant of an amidase from Pyrococcus horikoshii with bound acetamide
Descriptor: ACETAMIDE, CHLORIDE ION, CN hydrolase domain-containing protein
Authors:Su, S, Makumire, S, Sewell, B.T.
Deposit date:2021-06-14
Release date:2021-07-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:The structures of the C146A variant of the amidase from Pyrococcus horikoshii bound to glutaramide and acetamide suggest the basis of amide recognition.
J.Struct.Biol., 214, 2022
7OO2
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BU of 7oo2 by Molmil
Crystal structure of an antibody targeting the capsular polysaccharide of serogroup X Neisseria meningitidis (MenX)
Descriptor: THIOCYANATE ION, anti-MenX Fab heavy chain, anti-MenX Fab light chain
Authors:Pietri, G.P, de Ruyck, J, Lenac, T, Adamo, R, Bouckaert, J.
Deposit date:2021-05-26
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Elucidating the Structural and Minimal Protective Epitope of the Serogroup X Meningococcal Capsular Polysaccharide.
Front Mol Biosci, 8, 2021
7P3I
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BU of 7p3i by Molmil
Crystal structure of human CD40/TNFRSF5 in complex with the anti-CD40 DARPin protein
Descriptor: Darpin, SODIUM ION, Tumor necrosis factor receptor superfamily member 5
Authors:Malvezzi, F, Mangold, S, Hospodarsch, T, Reichen, C, Iss, C, Lammens, A, Krapp, S, Domke, C.
Deposit date:2021-07-07
Release date:2022-04-06
Last modified:2022-05-11
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:A Multispecific Anti-CD40 DARPin Construct Induces Tumor-Selective CD40 Activation and Tumor Regression.
Cancer Immunol Res, 10, 2022
3K5U
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BU of 3k5u by Molmil
Identification, SAR Studies and X-ray Cocrystal Analysis of a Novel Furano-pyrimidine Aurora Kinase A Inhibitor
Descriptor: 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, Serine/threonine-protein kinase 6
Authors:Wu, J.S, Leou, J.S, Coumar, M.S, Hsieh, H.P, Wu, S.Y.
Deposit date:2009-10-08
Release date:2010-10-13
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Identification, SAR studies, and X-ray co-crystallographic analysis of a novel furanopyrimidine aurora kinase A inhibitor
Chemmedchem, 5, 2010
8VB1
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BU of 8vb1 by Molmil
Crystal structure of HIV-1 protease with GS-9770
Descriptor: (2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate, HIV-1 protease
Authors:Lansdon, E.B.
Deposit date:2023-12-11
Release date:2024-03-06
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Preclinical characterization of a non-peptidomimetic HIV protease inhibitor with improved metabolic stability.
Antimicrob.Agents Chemother., 68, 2024
7JGY
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BU of 7jgy by Molmil
Solution NMR structure of protonectin, a peptide from wasp
Descriptor: Protonectin peptide ILE-LEU-GLY-THR-ILE-LEU-GLY-LEU-LEU-LYS-GLY-LEU-NH2
Authors:Muller, J.A.I, Craik, D.J, Koehbach, J.
Deposit date:2020-07-20
Release date:2020-12-16
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Antimicrobial and Anticancer Properties of Synthetic Peptides Derived from the Wasp Parachartergus fraternus.
Chembiochem, 22, 2021

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