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6NPI
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BU of 6npi by Molmil
Crystal structure of Epstein-Barr Virus Nuclear Antigen-1, EBNA1, bound to fragments
Descriptor: ({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid, 2-pyrrol-1-ylbenzoic acid, Epstein-Barr nuclear antigen 1
Authors:Messick, T.E.
Deposit date:2019-01-17
Release date:2019-03-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.501 Å)
Cite:Structure-based design of small-molecule inhibitors of EBNA1 DNA binding blocks Epstein-Barr virus latent infection and tumor growth.
Sci Transl Med, 11, 2019
7F54
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BU of 7f54 by Molmil
Cryo-EM structure of afamelanotide-MC4R-Gs_Nb35 complex
Descriptor: CALCIUM ION, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
Authors:Zhang, H, Chen, L, Mao, C, Shen, Q, Yang, D, Shen, D, Qin, J.
Deposit date:2021-06-21
Release date:2021-11-03
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structural insights into ligand recognition and activation of the melanocortin-4 receptor.
Cell Res., 31, 2021
6NM3
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BU of 6nm3 by Molmil
NMR structure of WW295
Descriptor: WW295 peptide
Authors:Wang, G, Zarena, D.
Deposit date:2019-01-10
Release date:2020-07-15
Last modified:2020-09-09
Method:SOLUTION NMR
Cite:Two distinct amphipathic peptide antibiotics with systemic efficacy.
Proc.Natl.Acad.Sci.USA, 117, 2020
7F53
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BU of 7f53 by Molmil
Cryo-EM structure of a-MSH-MC4R-Gs_Nb35 complex
Descriptor: CALCIUM ION, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
Authors:Zhang, H, Chen, L, Mao, C, Shen, Q, Yang, D, Shen, D, Qin, J.
Deposit date:2021-06-21
Release date:2021-11-03
Last modified:2022-02-16
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structural insights into ligand recognition and activation of the melanocortin-4 receptor.
Cell Res., 31, 2021
3VF7
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BU of 3vf7 by Molmil
Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031
Descriptor: (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ...
Authors:Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T.
Deposit date:2012-01-09
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
8I92
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BU of 8i92 by Molmil
ACE2-B0AT1 complex bound with glutamine
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ...
Authors:Li, Y.N, Zhang, Y.Y, Shen, Y.P, Yan, R.H.
Deposit date:2023-02-06
Release date:2023-09-27
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Structural insight into the substrate recognition and transport mechanism of amino acid transporter complex ACE2-B 0 AT1 and ACE2-SIT1.
Cell Discov, 9, 2023
3VFA
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BU of 3vfa by Molmil
Crystal Structure of HIV-1 Protease Mutant V82A with novel P1'-Ligands GRL-02031
Descriptor: (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, SODIUM ION, ...
Authors:Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T.
Deposit date:2012-01-09
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
4PSQ
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BU of 4psq by Molmil
Crystal Structure of Retinol-Binding Protein 4 (RBP4) in complex with a non-retinoid ligand
Descriptor: (1-benzyl-1H-imidazol-4-yl)[4-(2-chlorophenyl)piperazin-1-yl]methanone, 1,2-ETHANEDIOL, PHOSPHATE ION, ...
Authors:Wang, Z, Johnstone, S, Walker, N.
Deposit date:2014-03-07
Release date:2014-07-02
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-assisted discovery of the first non-retinoid ligands for Retinol-Binding Protein 4.
Bioorg.Med.Chem.Lett., 24, 2014
8IA7
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BU of 8ia7 by Molmil
Structural insights into human brain gut peptide cholecystokinin receptors
Descriptor: CCK-8, Gastrin/cholecystokinin type B receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Ding, Y, Zhang, H, Liao, Y, Chen, L, Ji, S.
Deposit date:2023-02-08
Release date:2023-12-06
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural insights into human brain-gut peptide cholecystokinin receptors.
Cell Discov, 8, 2022
3S27
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BU of 3s27 by Molmil
The crystal structure of sucrose synthase-1 from Arabidopsis thaliana and its functional implications.
Descriptor: MALONIC ACID, POTASSIUM ION, SULFATE ION, ...
Authors:Zheng, Y, Garavito, R.M.
Deposit date:2011-05-16
Release date:2011-08-24
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:The Structure of Sucrose Synthase-1 from Arabidopsis thaliana and Its Functional Implications.
J.Biol.Chem., 286, 2011
6NZR
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BU of 6nzr by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_12 AKA 4-[(2-methanesulfonylphenyl)amino]-N-(H3)methyl-6-[(pyridin-2- yl)amino]pyridazine-3-carboxamide
Descriptor: N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
Authors:Khan, J.A.
Deposit date:2019-02-14
Release date:2019-07-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019
6NZQ
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BU of 6nzq by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE
Descriptor: 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Khan, J.A.
Deposit date:2019-02-14
Release date:2019-07-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019
6NZF
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BU of 6nzf by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE
Descriptor: 6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
Authors:Muckelbauer, J.M.
Deposit date:2019-02-13
Release date:2019-07-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Identification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).
J.Med.Chem., 62, 2019
6NZH
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BU of 6nzh by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_40 AKA 6-cyclopropaneamido-4-[(2-methanesulfonylphenyl)amino]-N-methylpyridine-3-carboxamide
Descriptor: 6-[(cyclopropanecarbonyl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Muckelbauer, J.M.
Deposit date:2019-02-13
Release date:2019-07-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Identification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).
J.Med.Chem., 62, 2019
6NWZ
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BU of 6nwz by Molmil
Crystal structure of Agd3 a novel carbohydrate deacetylase
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:Bamford, N.C, Howell, P.L.
Deposit date:2019-02-07
Release date:2020-02-12
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural and biochemical characterization of the exopolysaccharide deacetylase Agd3 required for Aspergillus fumigatus biofilm formation.
Nat Commun, 11, 2020
4Q2Q
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BU of 4q2q by Molmil
ZO1 PDZ3 in Complex with a Phage-Derived Peptide
Descriptor: Tight junction protein ZO-1
Authors:Appleton, B.A, Wiesmann, C.
Deposit date:2014-04-09
Release date:2014-09-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:A structural portrait of the PDZ domain family.
J.Mol.Biol., 426, 2014
3VFB
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BU of 3vfb by Molmil
Crystal Structure of HIV-1 Protease Mutant N88D with novel P1'-Ligands GRL-02031
Descriptor: (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ...
Authors:Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T.
Deposit date:2012-01-09
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
8H5D
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BU of 8h5d by Molmil
Crystal structure of YojK mutant in complex with UDP
Descriptor: GLYCEROL, Glycosyltransferase, URIDINE-5'-DIPHOSPHATE
Authors:Hou, X.D, Yang, S, Yin, D.J, Rao, Y.J.
Deposit date:2022-10-12
Release date:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Improving the Thermostability of Glycosyltransferase YojK by Targeting Mutagenesis for Highly Efficient Biosynthesis of Rebaudioside D
To Be Published
4Q2O
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BU of 4q2o by Molmil
PDLIM4 PDZ in Complex with a Phage-Derived Peptide
Descriptor: PDZ and LIM domain protein 4
Authors:Appleton, B.A, Wiesmann, C.
Deposit date:2014-04-09
Release date:2014-09-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A structural portrait of the PDZ domain family.
J.Mol.Biol., 426, 2014
6NZE
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BU of 6nze by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE
Descriptor: 4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
Authors:Muckelbauer, J.M.
Deposit date:2019-02-13
Release date:2019-07-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Identification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).
J.Med.Chem., 62, 2019
6NZP
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BU of 6nzp by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE
Descriptor: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide, CHLORIDE ION, Non-receptor tyrosine-protein kinase TYK2
Authors:Khan, J.A.
Deposit date:2019-02-14
Release date:2019-07-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019
7WRY
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BU of 7wry by Molmil
Local structure of BD55-3546 Fab and SARS-COV2 Delta RBD complex
Descriptor: BD55-3546H, BD55-3546L, Spike protein S1, ...
Authors:Zhang, Z.Z, Xiao, J.J.
Deposit date:2022-01-27
Release date:2022-09-28
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.28 Å)
Cite:Rational identification of potent and broad sarbecovirus-neutralizing antibody cocktails from SARS convalescents.
Cell Rep, 41, 2022
8HQT
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BU of 8hqt by Molmil
The complex structure of COPI cargo sorting module with SARS-CoV-2 Spike KxHxx sorting motif
Descriptor: Coatomer subunit beta', SARS-CoV-2 Spike KxHxx motif
Authors:Ma, W.F, Nan, Y.N, Yang, M.R, Li, Y.Q.
Deposit date:2022-12-14
Release date:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Tighter ER retention of SARS-CoV-2 Omicron spike caused by a constellation of folding disruptive mutations
To Be Published
6OJ1
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BU of 6oj1 by Molmil
Crystal Structure of Aspergillus fumigatus Ega3
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Bamford, N.C, Subramanian, A.S, Millan, C, Uson, I, Howell, P.L.
Deposit date:2019-04-10
Release date:2019-08-14
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Ega3 from the fungal pathogenAspergillus fumigatusis an endo-alpha-1,4-galactosaminidase that disrupts microbial biofilms.
J.Biol.Chem., 294, 2019
8HQW
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BU of 8hqw by Molmil
The complex structure of COPI cargo sorting module with MHV Spike Hxx sorting motif
Descriptor: Coatomer subunit beta',MHV Spike Hxx sorting motif
Authors:Ma, W.F, Nan, Y.N, Yang, M.R, Li, Y.Q.
Deposit date:2022-12-14
Release date:2023-12-20
Method:X-RAY DIFFRACTION (1.405 Å)
Cite:Tighter ER retention of SARS-CoV-2 Omicron spike caused by a constellation of folding disruptive mutations
To Be Published

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