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7S7P
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BU of 7s7p by Molmil
NMR solution structure of a neurotoxic thionin from Urtica ferox
Descriptor: urthionin-Uf1a
Authors:Durek, T, Harvey, P.J, Craik, D.J.
Deposit date:2021-09-16
Release date:2022-07-27
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Neurotoxic and cytotoxic peptides underlie the painful stings of the tree nettle Urtica ferox.
J.Biol.Chem., 298, 2022
6NNJ
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BU of 6nnj by Molmil
Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to CH31 scFv in Complex with Crystallization Chaperones 3H109L Fab and 35O22 scFv at 3.1 Angstrom
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 35O22 scFv heavy chain, ...
Authors:Lai, Y.-T, Kwong, P.D.
Deposit date:2019-01-15
Release date:2019-02-27
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Improvement of antibody functionality by structure-guided paratope engraftment.
Nat Commun, 10, 2019
7S0J
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BU of 7s0j by Molmil
Crystal structure of Epstein-Barr virus gH/gL targeting antibody 769B10
Descriptor: 769B10 Fab Heavy chain, 769B10 Fab Light chain, GLYCEROL
Authors:Chen, W.-H, Kanekiyo, M, Cohen, J.I, Joyce, M.G.
Deposit date:2021-08-30
Release date:2022-11-09
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Epstein-Barr virus gH/gL has multiple sites of vulnerability for virus neutralization and fusion inhibition.
Immunity, 55, 2022
7S08
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BU of 7s08 by Molmil
Crystal structure of Epstein-Barr virus gH/gL targeting antibody 770F7
Descriptor: 770F7 Fab Heavy chain, 770F7 Fab Light chain, GLYCEROL
Authors:Chen, W.-H, Joyce, M.G.
Deposit date:2021-08-30
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Epstein-Barr virus gH/gL has multiple sites of vulnerability for virus neutralization and fusion inhibition.
Immunity, 55, 2022
7S1B
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BU of 7s1b by Molmil
Crystal structure of Epstein-Barr virus glycoproteins gH/gL/gp42-peptide in complex with human neutralizing antibodies 769C2 and 770F7
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 769C2 Fab heavy chain, 769C2 Fab light chain, ...
Authors:Chen, W.-H, Cohen, J.I, Kanekiyo, M, Joyce, M.G.
Deposit date:2021-09-02
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.03 Å)
Cite:Epstein-Barr virus gH/gL has multiple sites of vulnerability for virus neutralization and fusion inhibition.
Immunity, 55, 2022
7RX9
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BU of 7rx9 by Molmil
Structure of autoinhibited P-Rex1
Descriptor: Phosphatidylinositol 3,4,5-trisphosphate-dependent Rac exchanger 1 protein, Endolysin chimera, SULFATE ION
Authors:Ellisdon, A.M, Chang, Y.
Deposit date:2021-08-22
Release date:2022-08-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.22 Å)
Cite:Structure of the metastatic factor P-Rex1 reveals a two-layered autoinhibitory mechanism.
Nat.Struct.Mol.Biol., 29, 2022
6NNF
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BU of 6nnf by Molmil
Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to VRC01 FR3-03 scFv in Complex with Crystallization Chaperones 3H109L Fab and 35O22 scFv at 3.5 Angstrom
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 35O22 scFv heavy chain, ...
Authors:Lai, Y.-T, Kwong, P.D.
Deposit date:2019-01-14
Release date:2019-02-27
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.762 Å)
Cite:Improvement of antibody functionality by structure-guided paratope engraftment.
Nat Commun, 10, 2019
7S07
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BU of 7s07 by Molmil
Crystal structure of Epstein-Barr virus glycoprotein gH/gL/gp42-peptide in complex with human neutralizing antibodies 769B10 and 769C2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 769B10 Fab heavy chain, 769B10 Fab light chain, ...
Authors:Chen, W.-H, Kanekiyo, M, Cohen, J.I, Joyce, M.G.
Deposit date:2021-08-30
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.29 Å)
Cite:Epstein-Barr virus gH/gL has multiple sites of vulnerability for virus neutralization and fusion inhibition.
Immunity, 55, 2022
6NF2
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BU of 6nf2 by Molmil
Cryo-EM structure of vaccine-elicited antibody 0PV-c.01 in complex with HIV-1 Env BG505 DS-SOSIP and antibodies VRC03 and PGT122
Descriptor: 0PV-c.01 Heavy Chain, 0PV-c.01 Light Chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Gorman, J, Kwong, P.D.
Deposit date:2018-12-18
Release date:2019-07-24
Last modified:2024-10-30
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:Antibody Lineages with Vaccine-Induced Antigen-Binding Hotspots Develop Broad HIV Neutralization.
Cell, 178, 2019
6NJJ
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BU of 6njj by Molmil
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN14770
Descriptor: (4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Fox III, D, Fairman, J.W, Gurney, M.E.
Deposit date:2019-01-03
Release date:2019-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders.
J.Med.Chem., 62, 2019
7SAW
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BU of 7saw by Molmil
Mu-conotoxin KIIIA isomer 2
Descriptor: Mu-conotoxin KIIIA
Authors:Schroeder, C.I, Tran, H.N.T.
Deposit date:2021-09-23
Release date:2022-05-25
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structural and functional insights into the inhibition of human voltage-gated sodium channels by mu-conotoxin KIIIA disulfide isomers.
J.Biol.Chem., 298, 2022
6NSL
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BU of 6nsl by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound-6c AKA 6-((1-(4-CYANOPHENY L)-2-OXO-1,2-DIHYDRO-3-PYRIDINYL)AMINO)-N-CYCLOPROPYL-8-(M ETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBOXAMIDE
Descriptor: 6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
Authors:Muckelbauer, J.M, Khan, J.A.
Deposit date:2019-01-25
Release date:2020-01-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Identification of Imidazo[1,2-b]pyridazine Derivatives as Potent, Selective, and Orally Active Tyk2 JH2 Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6NJI
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BU of 6nji by Molmil
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49
Descriptor: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol, MAGNESIUM ION, ZINC ION, ...
Authors:Fox III, D, Fairman, J.W, Gurney, M.E.
Deposit date:2019-01-03
Release date:2019-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders.
J.Med.Chem., 62, 2019
6NM6
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BU of 6nm6 by Molmil
Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to N6 FR3-03 scFv in Complex with Crystallization Chaperones 3H109L Fab and 35O22 scFv at 3.2 Angstrom
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 35O22 scFv heavy chain, ...
Authors:Lai, Y.-T, Kwong, P.D.
Deposit date:2019-01-10
Release date:2019-02-27
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.739 Å)
Cite:Improvement of antibody functionality by structure-guided paratope engraftment.
Nat Commun, 10, 2019
6NF5
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BU of 6nf5 by Molmil
BG505 MD64 N332-GT5 SOSIP trimer in complex with BG18-like precursor HMP1 fragmentantigen binding and base-binding RM20A3 fragment antigen binding
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BG18-like precursor HMP1 fragment antigen binding heavy chain, ...
Authors:Ozorowski, G, Torres, J.L, Steichen, J.M, Schief, W.R, Ward, A.B.
Deposit date:2018-12-18
Release date:2019-11-06
Last modified:2020-07-29
Method:ELECTRON MICROSCOPY (3.71 Å)
Cite:A generalized HIV vaccine design strategy for priming of broadly neutralizing antibody responses.
Science, 366, 2019
1RW8
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BU of 1rw8 by Molmil
Crystal Structure of TGF-beta receptor I kinase with ATP site inhibitor
Descriptor: 3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE, TGF-beta receptor type I
Authors:Zhang, F, Sawyer, J.S.
Deposit date:2003-12-16
Release date:2005-02-01
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Synthesis and activity of new aryl- and heteroaryl-substituted 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole inhibitors of the transforming growth factor-beta type I receptor kinase domain.
Bioorg.Med.Chem.Lett., 14, 2004
6NSI
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BU of 6nsi by Molmil
Crystal structure of Fe(III)-bound YtgA from Chlamydia trachomatis
Descriptor: CALCIUM ION, FE (III) ION, Manganese-binding protein, ...
Authors:Luo, Z, Campbell, R, Begg, S.L, Kobe, B, McDevitt, C.A.
Deposit date:2019-01-24
Release date:2019-10-30
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.00006342 Å)
Cite:Structure and Metal Binding Properties of Chlamydia trachomatis YtgA.
J.Bacteriol., 202, 2019
7TB4
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BU of 7tb4 by Molmil
Cryo-EM structure of the spike of SARS-CoV-2 Omicron variant of concern
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Surface glycoprotein
Authors:Zhou, T, Tsybovsky, T, Kwong, P.D.
Deposit date:2021-12-21
Release date:2022-01-12
Last modified:2024-10-23
Method:ELECTRON MICROSCOPY (3.29 Å)
Cite:Antibodies with potent and broad neutralizing activity against antigenically diverse and highly transmissible SARS-CoV-2 variants.
Biorxiv, 2021
6NXL
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BU of 6nxl by Molmil
Ubiquitin binding variants
Descriptor: Polyubiquitin-B
Authors:Miller, D.J, Watson, E.R.
Deposit date:2019-02-08
Release date:2020-01-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.803 Å)
Cite:Protein engineering of a ubiquitin-variant inhibitor of APC/C identifies a cryptic K48 ubiquitin chain binding site.
Proc.Natl.Acad.Sci.USA, 116, 2019
7T79
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BU of 7t79 by Molmil
CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND AKA DIETHYL {[3-(3-{[5-(AZETIDINE-1-CARBON YL)PYRAZIN-2-YL]OXY}-5-(PROPAN-2-YLOXY)BENZAMIDO)-1H- PYRAZOL-1-YL]METHYL}PHOSPHONATE
Descriptor: Isoform 2 of Hexokinase-4, alpha-D-glucopyranose, diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate
Authors:Muckelbauer, J.K.
Deposit date:2021-12-14
Release date:2022-03-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1 H -pyrazol-1-yl)methyl)phosphonate (BMS-820132).
J.Med.Chem., 65, 2022
6NUJ
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BU of 6nuj by Molmil
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor BI-224436
Descriptor: (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid, Integrase
Authors:Lindenberger, J.J, Kvaratskhelia, M.
Deposit date:2019-02-01
Release date:2019-12-11
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.100027 Å)
Cite:HIV-1 integrase tetramers are the antiviral target of pyridine-based allosteric integrase inhibitors.
Elife, 8, 2019
7T78
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BU of 7t78 by Molmil
CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND DIETHYL ({2-[3-(4-METHANESULFONYLPHENO XY)-5-{[(2S)-1-METHOXYPROPAN-2-YL]OXY}BENZAMIDO]-1,3-THIAZ OL-4-YL}METHYL)PHOSPHONATE
Descriptor: 1,2-ETHANEDIOL, Isoform 2 of Hexokinase-4, SODIUM ION, ...
Authors:Muckelbauer, J.K.
Deposit date:2021-12-14
Release date:2022-03-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1 H -pyrazol-1-yl)methyl)phosphonate (BMS-820132).
J.Med.Chem., 65, 2022
1S1F
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BU of 1s1f by Molmil
Crystal Structure of Streptomyces Coelicolor A3(2) CYP158A2 from antibiotic biosynthetic pathways
Descriptor: 4-PHENYL-1H-IMIDAZOLE, GLYCEROL, MALONIC ACID, ...
Authors:Zhao, B, Lamb, D.C, Lei, L, Sundaramoorthy, M, Podust, L.M, Waterman, M.R.
Deposit date:2004-01-06
Release date:2005-01-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Binding of Two Flaviolin Substrate Molecules, Oxidative Coupling, and Crystal Structure of Streptomyces coelicolor A3(2) Cytochrome P450 158A2
J.Biol.Chem., 280, 2005
7TBF
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BU of 7tbf by Molmil
Locally refined region of SARS-CoV-2 spike in complex with antibodies B1-182.1 and A19-61.1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of SARS-CoV-2 antibody A19-61.1, Heavy chain of SARS-CoV-2 antibody B1-182.1, ...
Authors:Zhou, T, Tsybovsky, T, Kwong, P.D.
Deposit date:2021-12-21
Release date:2022-03-30
Last modified:2024-10-09
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural basis for potent antibody neutralization of SARS-CoV-2 variants including B.1.1.529.
Science, 376, 2022
7TB8
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BU of 7tb8 by Molmil
Cryo-EM structure of SARS-CoV-2 spike in complex with antibodies B1-182.1 and A19-61.1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zhou, T, Tsybovsky, T, Kwong, P.D.
Deposit date:2021-12-21
Release date:2022-03-30
Last modified:2022-10-19
Method:ELECTRON MICROSCOPY (2.83 Å)
Cite:Structural basis for potent antibody neutralization of SARS-CoV-2 variants including B.1.1.529.
Science, 376, 2022

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