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3VF9
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BU of 3vf9 by Molmil
Crystal Structure of Spleen Tyrosine Kinase Syk Catalytic Domain with Thienopyrazolylindole Inhibitor 027
Descriptor: 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol, Tyrosine-protein kinase SYK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2012-01-09
Release date:2012-05-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3V8T
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BU of 3v8t by Molmil
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 477
Descriptor: 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol, SULFATE ION, Tyrosine-protein kinase ITK/TSK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2011-12-23
Release date:2012-05-02
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3VF8
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BU of 3vf8 by Molmil
Crystal Structure of Spleen Tyrosine Kinase Syk Catalytic Domain with Pyrazolylbenzimidazole Inhibitor 416
Descriptor: 3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea, Tyrosine-protein kinase SYK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2012-01-09
Release date:2012-05-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3V8W
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BU of 3v8w by Molmil
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 469
Descriptor: 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol, SULFATE ION, Tyrosine-protein kinase ITK/TSK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2011-12-23
Release date:2012-05-02
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
7WAA
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BU of 7waa by Molmil
Crystal structure of MCR-1-S treated by AgNO3
Descriptor: Probable phosphatidylethanolamine transferase Mcr-1, SILVER ION
Authors:Zhang, Q, Wang, M, Sun, H.
Deposit date:2021-12-13
Release date:2022-03-16
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Re-sensitization of mcr carrying multidrug resistant bacteria to colistin by silver.
Proc.Natl.Acad.Sci.USA, 119, 2022
6LI6
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BU of 6li6 by Molmil
Crystal structure of MCR-1-S treated by Au(PEt3)Cl
Descriptor: GOLD ION, Probable phosphatidylethanolamine transferase Mcr-1, TRIETHYLPHOSPHANE
Authors:Zhang, Q, Wang, M, Sun, H.
Deposit date:2019-12-10
Release date:2020-09-16
Last modified:2020-10-28
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Resensitizing carbapenem- and colistin-resistant bacteria to antibiotics using auranofin.
Nat Commun, 11, 2020
6LI4
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BU of 6li4 by Molmil
Crystal structure of MCR-1-S
Descriptor: Probable phosphatidylethanolamine transferase Mcr-1, ZINC ION
Authors:Zhang, Q, Wang, M, Sun, H.
Deposit date:2019-12-10
Release date:2020-09-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Resensitizing carbapenem- and colistin-resistant bacteria to antibiotics using auranofin.
Nat Commun, 11, 2020
6LI5
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BU of 6li5 by Molmil
Crystal structure of apo-MCR-1-S
Descriptor: Probable phosphatidylethanolamine transferase Mcr-1
Authors:Zhang, Q, Wang, M, Sun, H.
Deposit date:2019-12-10
Release date:2020-09-16
Last modified:2020-10-28
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Resensitizing carbapenem- and colistin-resistant bacteria to antibiotics using auranofin.
Nat Commun, 11, 2020
6D8M
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BU of 6d8m by Molmil
Group I self-splicing intron P4-P6 domain mutant A125U/G126U
Descriptor: Group I self-splicing intron, MAGNESIUM ION
Authors:Shoffner, G.M.
Deposit date:2018-04-26
Release date:2018-07-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:In Crystallo Selection to Establish New RNA Crystal Contacts.
Structure, 26, 2018
6D8O
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BU of 6d8o by Molmil
Group I self-splicing intron P4-P6 domain mutant A230U
Descriptor: Group I self-splicing intron, MAGNESIUM ION
Authors:Shoffner, G.M.
Deposit date:2018-04-26
Release date:2018-07-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.80112481 Å)
Cite:In Crystallo Selection to Establish New RNA Crystal Contacts.
Structure, 26, 2018
6D8L
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BU of 6d8l by Molmil
Group I self-splicing intron P4-P6 domain mutant U131A (without isopropanol soaking)
Descriptor: Group I self-splicing intron, MAGNESIUM ION
Authors:Shoffner, G.M.
Deposit date:2018-04-26
Release date:2018-07-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.1402154 Å)
Cite:In Crystallo Selection to Establish New RNA Crystal Contacts.
Structure, 26, 2018
6D8N
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BU of 6d8n by Molmil
Group I self-splicing intron P4-P6 domain mutant G134A/U185AA
Descriptor: Group I self-splicing intron, MAGNESIUM ION
Authors:Shoffner, G.M.
Deposit date:2018-04-26
Release date:2018-07-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.95427132 Å)
Cite:In Crystallo Selection to Establish New RNA Crystal Contacts.
Structure, 26, 2018
7X2M
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BU of 7x2m by Molmil
Crystal structure of nanobody 1-2C7 with SARS-CoV-2 RBD
Descriptor: 1-2C7, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-D-mannopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1
Authors:Wang, X.Q, Zhang, L.Q, Ren, Y.F, Li, M.X.
Deposit date:2022-02-25
Release date:2022-12-14
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Broadly neutralizing and protective nanobodies against SARS-CoV-2 Omicron subvariants BA.1, BA.2, and BA.4/5 and diverse sarbecoviruses.
Nat Commun, 13, 2022
7X2L
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BU of 7x2l by Molmil
Crystal structure of nanobody 3-2A2-4 with SARS-CoV-2 RBD
Descriptor: Nanobody 3-2A2-4, Spike protein S1, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Wang, X.Q, Zhang, L.Q, Ren, Y.F, Li, M.X.
Deposit date:2022-02-25
Release date:2022-12-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Broadly neutralizing and protective nanobodies against SARS-CoV-2 Omicron subvariants BA.1, BA.2, and BA.4/5 and diverse sarbecoviruses.
Nat Commun, 13, 2022
7X2J
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BU of 7x2j by Molmil
Crystal structure of nanobody Nb70 with SARS-CoV RBD
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Nb70, Spike protein S1
Authors:Wang, X.Q, Zhang, L.Q, Ren, Y.F, Li, M.X.
Deposit date:2022-02-25
Release date:2022-12-21
Last modified:2023-06-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Broadly neutralizing and protective nanobodies against SARS-CoV-2 Omicron subvariants BA.1, BA.2, and BA.4/5 and diverse sarbecoviruses.
Nat Commun, 13, 2022
7X2K
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BU of 7x2k by Molmil
Crystal structure of nanobody Nb70 with antibody 1F11 fab and SARS-CoV-2 RBD
Descriptor: 1F11-H, 1F11-L, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Wang, X.Q, Zhang, L.Q, Ren, Y.F, Li, M.X.
Deposit date:2022-02-25
Release date:2022-12-21
Last modified:2023-06-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Broadly neutralizing and protective nanobodies against SARS-CoV-2 Omicron subvariants BA.1, BA.2, and BA.4/5 and diverse sarbecoviruses.
Nat Commun, 13, 2022
2G46
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BU of 2g46 by Molmil
structure of vSET in complex with meK27 H3 Pept. and cofactor product SAH
Descriptor: PBCV-1 histone H3-Lys 27 methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE, meK27 H3 Peptide
Authors:Qian, C.M, Zheng, L, Zhou, M.M.
Deposit date:2006-02-21
Release date:2006-12-05
Last modified:2022-03-09
Method:SOLUTION NMR
Cite:Structural insights of the specificity and catalysis of a viral histone H3 lysine 27 methyltransferase.
J.Mol.Biol., 359, 2006
6J1L
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BU of 6j1l by Molmil
Crystal Structure Analysis of the ROR gamma(C455E)
Descriptor: 2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide, Nuclear receptor ROR-gamma
Authors:zhang, Y, Li, C.C, wu, X.S.
Deposit date:2018-12-28
Release date:2019-05-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery and Characterization of XY101, a Potent, Selective, and Orally Bioavailable ROR gamma Inverse Agonist for Treatment of Castration-Resistant Prostate Cancer.
J.Med.Chem., 62, 2019
8GU7
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BU of 8gu7 by Molmil
Selective targeting of the Beclin 2-Atg14L coiled coil complex by stapled peptides promotes autophagy and endolysosomal trafficking of GPCRs
Descriptor: Beclin 1-associated autophagy-related key regulator, Beclin-2
Authors:Qiu, X, Zhao, Y.
Deposit date:2022-09-11
Release date:2023-07-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The potent BECN2-ATG14 coiled-coil interaction is selectively critical for endolysosomal degradation of GPRASP1/GASP1-associated GPCRs.
Autophagy, 19, 2023
8GT9
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BU of 8gt9 by Molmil
Selective targeting of the Beclin 2-Atg14L coiled coil complex by stapled peptides promotes autophagy and endolysosomal trafficking of GPCRs
Descriptor: Beclin-2
Authors:Qiu, X, Zhao, Y.
Deposit date:2022-09-07
Release date:2023-07-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:The potent BECN2-ATG14 coiled-coil interaction is selectively critical for endolysosomal degradation of GPRASP1/GASP1-associated GPCRs.
Autophagy, 19, 2023
3GXL
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BU of 3gxl by Molmil
ALK-5 kinase complex with GW857175
Descriptor: N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine, TGF-beta receptor type-1
Authors:Smith, W, Janson, C.
Deposit date:2009-04-02
Release date:2009-04-21
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design of novel quinazoline derivatives and related analogues as potent and selective ALK5 inhibitors
Bioorg.Med.Chem.Lett., 19, 2009
7XGW
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BU of 7xgw by Molmil
Apo structure of LW domain from Trypanosoma brucei
Descriptor: Transcription elongation factor s-II
Authors:Liao, S, Gao, J, Chen, M, Tu, X.
Deposit date:2022-04-06
Release date:2023-05-31
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural basis for evolutionarily conserved interactions between TFIIS and Paf1C.
Int.J.Biol.Macromol., 253, 2023
3HMM
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BU of 3hmm by Molmil
Structure of Alk5 + GW855857
Descriptor: 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine, TGF-beta receptor type-1
Authors:Smith, W, Janson, C.
Deposit date:2009-05-29
Release date:2009-06-23
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design of novel quinazoline derivatives and related analogues as potent and selective ALK5 inhibitors
Bioorg.Med.Chem.Lett., 19, 2009
6JQH
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BU of 6jqh by Molmil
Crystal structure of MaDA
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, MaDA
Authors:Du, X.X, Lei, X.G.
Deposit date:2019-03-31
Release date:2020-04-08
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.303 Å)
Cite:FAD-dependent enzyme-catalysed intermolecular [4+2] cycloaddition in natural product biosynthesis.
Nat.Chem., 12, 2020
7X78
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BU of 7x78 by Molmil
L-fuculose 1-phosphate aldolase
Descriptor: L-fuculose phosphate aldolase, MAGNESIUM ION, SULFATE ION
Authors:Lou, X, Zhang, Q, Bartlam, M.
Deposit date:2022-03-09
Release date:2022-04-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural characterization of an L-fuculose-1-phosphate aldolase from Klebsiella pneumoniae.
Biochem.Biophys.Res.Commun., 607, 2022

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