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5SQJ
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BU of 5sqj by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5021668601
Descriptor: (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
4W87
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BU of 4w87 by Molmil
Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from metagenomic library, in complex with a xyloglucan oligosaccharide
Descriptor: MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase, alpha-D-xylopyranose-(1-6)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose
Authors:Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T.
Deposit date:2014-08-22
Release date:2015-03-11
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family.
Biochemistry, 54, 2015
5SQQ
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BU of 5sqq by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014649046
Descriptor: 4-(2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbonyl)-N-methylfuran-2-sulfonamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
8HHK
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BU of 8hhk by Molmil
Crystal structure of a triple-helix region of human collagen type III
Descriptor: PRO-HYP-GLY-PRO-HYP-GLY-PRO-HYP-GLY-PHE-ASP-GLY-ARG-ASN-GLY-GLU-LYS-GLY, SULFATE ION
Authors:Yan, Z.C, Zhang, D, Qin, B.
Deposit date:2022-11-16
Release date:2023-01-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of a triple-helix region of human collagen type III
To Be Published
2RO9
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BU of 2ro9 by Molmil
Solution structure of calcium bound soybean calmodulin isoform 1 C-terminal domain
Descriptor: CALCIUM ION, Calmodulin-2
Authors:Ishida, H, Huang, H, Yamniuk, A.P, Takaya, Y, Vogel, H.J.
Deposit date:2008-03-14
Release date:2008-04-08
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:The solution structures of two soybean calmodulin isoforms provide a structural basis for their selective target activation properties
J.Biol.Chem., 283, 2008
5SS3
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BU of 5ss3 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnu000001eLaQ
Descriptor: N-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
8HC8
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BU of 8hc8 by Molmil
SARS-CoV-2 Omicron BA.1 spike trimer (6P) in complex with YB13-292 Fab, focused refinement of Fab region
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of YB13-292 Fab, Light chain of YB13-292 Fab, ...
Authors:Liu, B, Gao, X, Chen, Q, Li, Z, Su, M, He, J, Xiong, X.
Deposit date:2022-11-01
Release date:2023-01-25
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (3.95 Å)
Cite:Somatically hypermutated antibodies isolated from SARS-CoV-2 Delta infected patients cross-neutralize heterologous variants.
Nat Commun, 14, 2023
4W97
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BU of 4w97 by Molmil
Structure of ketosteroid transcriptional regulator KstR2 of Mycobacterium tuberculosis
Descriptor: CHLORIDE ION, HTH-type transcriptional repressor KstR2, S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-[(3aS,4S,7aS)-7a-methyl-1,5-bis(oxidanylidene)-2,3,3a,4,6,7-hexahydroinden-4-yl]propanethioate
Authors:Stogios, P.J, Evdokimova, E, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2014-08-27
Release date:2014-11-26
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural and Functional Characterization of a Ketosteroid Transcriptional Regulator of Mycobacterium tuberculosis.
J.Biol.Chem., 290, 2015
2ROO
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BU of 2roo by Molmil
Solution structure of Magi4, a spider toxin from Macrothele gigas
Descriptor: Neurotoxin magi-4
Authors:Yamaji, N.
Deposit date:2008-04-04
Release date:2009-04-07
Last modified:2022-03-16
Method:SOLUTION NMR
Cite:Chemical synthesis and solution structure of a spider toxin that affects the inactivation of mammalian sodium channels
To be Published
4W9H
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BU of 4w9h by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 7)
Descriptor: N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ...
Authors:Gadd, M.S, Soares, P, Galdeano, C, van Molle, I, Ciulli, A.
Deposit date:2014-08-27
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
J.Med.Chem., 57, 2014
5SSK
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BU of 5ssk by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCkk00000cjQyM - (R,S) isomer
Descriptor: (1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
8H7A
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BU of 8h7a by Molmil
Crystal structure of the dimer form KAT6A WH domain with its bound double stranded DNA
Descriptor: DNA (5'-D(*GP*GP*TP*CP*CP*GP*AP*CP*GP*GP*AP*CP*C)-3'), DNA (5'-D(*GP*GP*TP*CP*CP*GP*TP*CP*GP*GP*AP*CP*C)-3'), Histone acetyltransferase KAT6A, ...
Authors:Wang, Z, Cao, Y.
Deposit date:2022-10-19
Release date:2023-01-18
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:The histone acetyltransferase KAT6A is recruited to unmethylated CpG islands via a DNA binding winged helix domain.
Nucleic Acids Res., 51, 2023
2ROZ
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BU of 2roz by Molmil
Structure of the C-terminal PID Domain of Fe65L1 Complexed with the Cytoplasmic Tail of APP Reveals a Novel Peptide Binding Mode
Descriptor: Amyloid beta A4 precursor protein-binding family B member 2, peptide from Amyloid beta A4 protein
Authors:Li, H, Koshiba, S, Tochio, N, Watanabe, S, Harada, T, Inoue, M, Kigawa, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2008-04-25
Release date:2008-07-22
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Structure of the C-terminal phosphotyrosine interaction domain of Fe65L1 complexed with the cytoplasmic tail of amyloid precursor protein reveals a novel peptide binding mode
J.Biol.Chem., 283, 2008
4W9S
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BU of 4w9s by Molmil
2-(4-(1H-tetrazol-5-yl)phenyl)-5-hydroxypyrimidin-4(3H)-one bound to influenza 2009 H1N1 endonuclease
Descriptor: 5-hydroxy-2-[4-(1H-tetrazol-5-yl)phenyl]pyrimidin-4(3H)-one, MANGANESE (II) ION, Polymerase acidic protein, ...
Authors:Bauman, J.D, Patel, D, Das, K, Arnold, E.
Deposit date:2014-08-27
Release date:2014-10-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Phenyl Substituted 4-Hydroxypyridazin-3(2H)-ones and 5-Hydroxypyrimidin-4(3H)-ones: Inhibitors of Influenza A Endonuclease.
J.Med.Chem., 57, 2014
5SS5
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BU of 5ss5 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpE000000mAwk - (S) isomer
Descriptor: (3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
8HCB
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BU of 8hcb by Molmil
SARS-CoV-2 Omicron BA.1 spike trimer (6P) in complex with 3 YB13-292 Fabs (2 RBD up)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of YB13-292 Fab, ...
Authors:Liu, B, Gao, X, Chen, Q, Li, Z, Su, M, He, J, Xiong, X.
Deposit date:2022-11-01
Release date:2023-01-25
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (4.18 Å)
Cite:Somatically hypermutated antibodies isolated from SARS-CoV-2 Delta infected patients cross-neutralize heterologous variants.
Nat Commun, 14, 2023
8GXX
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BU of 8gxx by Molmil
3 nucleotide-bound V1EG of V/A-ATPase from Thermus thermophilus.
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Nakanishi, A, Kishikawa, J, Mitsuoka, K, Yokoyama, K.
Deposit date:2022-09-21
Release date:2023-01-25
Last modified:2024-07-03
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Cryo-EM analysis of V/A-ATPase intermediates reveals the transition of the ground-state structure to steady-state structures by sequential ATP binding.
J.Biol.Chem., 299, 2023
5SQN
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BU of 5sqn by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649780 - (S) isomer
Descriptor: 3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]propanoic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
2RPP
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BU of 2rpp by Molmil
Solution structure of Tandem zinc finger domain 12 in Muscleblind-like protein 2
Descriptor: Muscleblind-like protein 2, ZINC ION
Authors:Abe, C, Dang, W, Tsuda, K, Muto, Y, Inoue, M, Kigawa, T, Terada, T, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2008-06-24
Release date:2009-05-12
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Solution structure of the RNA binding domain in the human muscleblind-like protein 2
Protein Sci., 18, 2009
4V74
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BU of 4v74 by Molmil
70S-fMetVal-tRNAVal-tRNAfMet complex in hybrid pre-translocation state (pre5b)
Descriptor: 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ...
Authors:Blau, C, Bock, L.V, Schroder, G.F, Davydov, I, Fischer, N, Stark, H, Rodnina, M.V, Vaiana, A.C, Grubmuller, H.
Deposit date:2013-10-14
Release date:2014-07-09
Last modified:2019-12-18
Method:ELECTRON MICROSCOPY (17 Å)
Cite:Energy barriers and driving forces in tRNA translocation through the ribosome.
Nat.Struct.Mol.Biol., 20, 2013
5SQM
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BU of 5sqm by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367849 - (S) isomer
Descriptor: 5-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
2RIO
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BU of 2rio by Molmil
Structure of the dual enzyme Ire1 reveals the basis for catalysis and regulation of non-conventional splicing
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, STRONTIUM ION, ...
Authors:Lee, K.P, Dey, M, Neculai, D, Cao, C, Dever, T.E, Sicheri, F.
Deposit date:2007-10-12
Release date:2008-01-29
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the dual enzyme ire1 reveals the basis for catalysis and regulation in nonconventional RNA splicing.
Cell(Cambridge,Mass.), 132, 2008
8HC7
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BU of 8hc7 by Molmil
SARS-CoV-2 Omicron BA.1 spike trimer (6P) complex with YB9-258 Fab, focused refinement of RBD-dimer region
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain variable region of YB9-258, Light chain variable region of YB9-258, ...
Authors:Liu, B, Gao, X, Chen, Q, Li, Z, Su, M, He, J, Xiong, X.
Deposit date:2022-11-01
Release date:2023-01-25
Last modified:2023-05-03
Method:ELECTRON MICROSCOPY (4.54 Å)
Cite:Somatically hypermutated antibodies isolated from SARS-CoV-2 Delta infected patients cross-neutralize heterologous variants.
Nat Commun, 14, 2023
2RJB
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BU of 2rjb by Molmil
Crystal structure of uncharacterized protein YdcJ (SF1787) from Shigella flexneri which includes domain DUF1338. Northeast Structural Genomics Consortium target SfR276
Descriptor: Uncharacterized protein, ZINC ION
Authors:Seetharaman, J, Chen, Y, Wang, D, Fang, Y, Cunningham, K, Ma, L.-C, Xia, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
Deposit date:2007-10-14
Release date:2007-10-30
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of uncharacterized protein YdcJ (SF1787) from Shigella flexneri which includes domain DUF1338.
To be Published
5SQL
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BU of 5sql by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2689779890
Descriptor: 3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023

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