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8HD5
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BU of 8hd5 by Molmil
The crystal structure of Hu protein in Staphylococcus aureus
分子名称: DNA-binding protein HU
著者Liu, Y.H, Chen, H, Li, Y, Liu, B.
登録日2022-11-03
公開日2023-12-06
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献The crystal structure of Hu protein in Staphylococcus aureus
To Be Published
3MOO
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BU of 3moo by Molmil
Crystal structure of the HmuO, heme oxygenase from Corynebacterium diphtheriae, in complex with azide-bound verdoheme
分子名称: 5-OXA-PROTOPORPHYRIN IX CONTAINING FE, AZIDE ION, Heme oxygenase, ...
著者Omori, K, Matsui, T, Unno, M, Ikeda-Saito, M.
登録日2010-04-22
公開日2011-03-09
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Enzymatic ring-opening mechanism of verdoheme by the heme oxygenase: a combined X-ray crystallography and QM/MM study.
J.Am.Chem.Soc., 132, 2010
3M35
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BU of 3m35 by Molmil
Trypsin in complex with the inhibitor 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423)
分子名称: 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide, CALCIUM ION, Cationic trypsin
著者Alexander, R.S.
登録日2010-03-08
公開日2010-04-21
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of 1-(2-Aminomethylphenyl)-3-trifluoromethyl-N-[3-fluoro-2'-(aminosulfonyl)[1,1'-biphenyl)]-1H-pyrazole-5-carboxyamide (DPC602), a Potent, Selective, and Orally Bioavailable Factor Xa Inhibitor
J.Med.Chem., 46, 2003
4LMN
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BU of 4lmn by Molmil
Crystal Structure of MEK1 kinase bound to GDC0973
分子名称: Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Ultsch, M.H.
登録日2013-07-10
公開日2013-08-07
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Mechanism of MEK inhibition determines efficacy in mutant KRAS- versus BRAF-driven cancers.
Nature, 501, 2013
3MNV
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BU of 3mnv by Molmil
Crystal structure of the non-neutralizing HIV antibody 13H11 Fab fragment
分子名称: 1,2-ETHANEDIOL, ANTI-HIV-1 ANTIBODY 13H11 HEAVY CHAIN, ANTI-HIV-1 ANTIBODY 13H11 LIGHT CHAIN, ...
著者Nicely, N.I, Dennison, S.M, Kelsoe, G, Liao, H.-X, Alam, S.M, Haynes, B.F.
登録日2010-04-22
公開日2010-11-17
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structure of a non-neutralizing antibody to the HIV-1 gp41 membrane-proximal external region.
Nat.Struct.Mol.Biol., 17, 2010
3M36
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Factor XA in complex with the inhibitor 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423)
分子名称: 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide, CALCIUM ION, Coagulation factor X
著者Alexander, R.S.
登録日2010-03-08
公開日2010-04-21
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Discovery of 1-(2-Aminomethylphenyl)-3-trifluoromethyl-N-[3-fluoro-2'-(aminosulfonyl)[1,1'-biphenyl)]-1H-pyrazole-5-carboxyamide (DPC602), a Potent, Selective, and Orally Bioavailable Factor Xa Inhibitor
J.Med.Chem., 46, 2003
3M37
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Factor XA in complex with the inhibitor 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC602)
分子名称: 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide, CALCIUM ION, Coagulation factor X
著者Alexander, R.S.
登録日2010-03-08
公開日2010-04-21
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of 1-(2-Aminomethylphenyl)-3-trifluoromethyl-N-[3-fluoro-2'-(aminosulfonyl)[1,1'-biphenyl)]-1H-pyrazole-5-carboxyamide (DPC602), a Potent, Selective, and Orally Bioavailable Factor Xa Inhibitor.
J.Med.Chem., 46, 2003
5Y36
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BU of 5y36 by Molmil
Cryo-EM structure of SpCas9-sgRNA-DNA ternary complex
分子名称: CRISPR-associated endonuclease Cas9/Csn1, MAGNESIUM ION, complementary DNA strand, ...
著者Huang, Q, Li, G, Huai, C.
登録日2017-07-27
公開日2017-12-06
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (5.2 Å)
主引用文献Structural insights into DNA cleavage activation of CRISPR-Cas9 system
Nat Commun, 8, 2017
6J1U
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BU of 6j1u by Molmil
influenza virus nucleoprotein with a specific inhibitor
分子名称: Nucleoprotein, ~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
著者Pang, B, Zhang, W.Z, Zhang, H.M, Hao, Q.
登録日2018-12-29
公開日2020-01-01
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery of a Novel Specific Inhibitor Targeting Influenza A Virus Nucleoprotein with Pleiotropic Inhibitory Effects on Various Steps of the Viral Life Cycle.
J.Virol., 95, 2021
2IIE
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BU of 2iie by Molmil
single chain Integration Host Factor protein (scIHF2) in complex with DNA
分子名称: DNA (5'-D(*DGP*DCP*DTP*DTP*DAP*DTP*DCP*DAP*DAP*DTP*DTP*DTP*DGP*DTP*DTP*DGP*DCP*DAP*DCP*DC)-3'), DNA (5'-D(*DGP*DGP*DCP*DCP*DAP*DAP*DAP*DAP*DAP*DAP*DGP*DCP*DAP*DTP*DT)-3'), Integration host factor, ...
著者Bao, Q, Droege, P, Davey, C.A.
登録日2006-09-28
公開日2007-02-20
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献A Divalent Metal-mediated Switch Controlling Protein-induced DNA Bending
J.Mol.Biol., 367, 2007
7EFR
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BU of 7efr by Molmil
Structure of SARS-CoV-2 spike receptor-binding domain in complex with high affinity ACE2 mutant (T27W,N330Y)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein
著者Lu, G.W, Ye, F, Lin, X.
登録日2021-03-23
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.494 Å)
主引用文献S19W, T27W, and N330Y mutations in ACE2 enhance SARS-CoV-2 S-RBD binding toward both wild-type and antibody-resistant viruses and its molecular basis.
Signal Transduct Target Ther, 6, 2021
7EFP
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BU of 7efp by Molmil
Structure of SARS-CoV-2 spike receptor-binding domain in complex with high affinity ACE2 mutant (S19W,N330Y)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein
著者Lu, G.W, Ye, F, Lin, X.
登録日2021-03-22
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.698 Å)
主引用文献S19W, T27W, and N330Y mutations in ACE2 enhance SARS-CoV-2 S-RBD binding toward both wild-type and antibody-resistant viruses and its molecular basis.
Signal Transduct Target Ther, 6, 2021
5ZOI
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BU of 5zoi by Molmil
Crystal Structure of alpha1,3-Fucosyltransferase
分子名称: Alpha-(1,3)-fucosyltransferase FucT, [[(2S,3R,4S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
著者Tan, Y, Yang, G.
登録日2018-04-13
公開日2019-06-26
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (3.19 Å)
主引用文献Directed evolution of an alpha 1,3-fucosyltransferase using a single-cell ultrahigh-throughput screening method.
Sci Adv, 5, 2019
2IIF
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BU of 2iif by Molmil
single chain Integration Host Factor mutant protein (scIHF2-K45aE) in complex with DNA
分子名称: DNA (5'-D(*DGP*DCP*DTP*DTP*DAP*DTP*DCP*DAP*DAP*DTP*DTP*DTP*DGP*DTP*DTP*DGP*DCP*DAP*DCP*DC)-3'), DNA (5'-D(*DGP*DGP*DCP*DCP*DAP*DAP*DAP*DAP*DAP*DAP*DGP*DCP*DAP*DTP*DT)-3'), Integration host factor, ...
著者Bao, Q, Droege, P, Davey, C.A.
登録日2006-09-28
公開日2007-02-20
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2.72 Å)
主引用文献A Divalent Metal-mediated Switch Controlling Protein-induced DNA Bending
J.Mol.Biol., 367, 2007
6ADM
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BU of 6adm by Molmil
Anthrax Toxin Receptor 1-bound full particles of Seneca Valley Virus in acidic conditions
分子名称: Anthrax toxin receptor 1, MAGNESIUM ION, VP1, ...
著者Lou, Z.Y, Cao, L.
登録日2018-08-01
公開日2019-02-06
実験手法ELECTRON MICROSCOPY (2.84 Å)
主引用文献Seneca Valley virus attachment and uncoating mediated by its receptor anthrax toxin receptor 1
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6ADL
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BU of 6adl by Molmil
Anthrax Toxin Receptor 1-bound spent particles of Seneca Valley Virus in acidic conditions
分子名称: Anthrax toxin receptor 1, MAGNESIUM ION, VP1, ...
著者Lou, Z.Y, Cao, L.
登録日2018-08-01
公開日2019-12-25
実験手法ELECTRON MICROSCOPY (3.08 Å)
主引用文献Seneca Valley virus attachment and uncoating mediated by its receptor anthrax toxin receptor 1.
Proc.Natl.Acad.Sci.USA, 115, 2018
6ADR
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BU of 6adr by Molmil
Anthrax Toxin Receptor 1-bound the Seneca Valley Virus in neutral conditions
分子名称: Anthrax toxin receptor 1, MAGNESIUM ION, VP1, ...
著者Lou, Z.Y, Cao, L.
登録日2018-08-02
公開日2019-02-06
実験手法ELECTRON MICROSCOPY (3.38 Å)
主引用文献Seneca Valley virus attachment and uncoating mediated by its receptor anthrax toxin receptor 1
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6ADS
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BU of 6ads by Molmil
Structure of Seneca Valley Virus in acidic conditions
分子名称: VP1, VP2, VP3, ...
著者Lou, Z.Y, Cao, L.
登録日2018-08-02
公開日2019-02-06
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (2.84 Å)
主引用文献Seneca Valley virus attachment and uncoating mediated by its receptor anthrax toxin receptor 1
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6ADT
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BU of 6adt by Molmil
Structure of Seneca Valley Virus in neutral condition
分子名称: VP1, VP2, VP3, ...
著者Lou, Z.Y, Cao, L.
登録日2018-08-02
公開日2019-02-06
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (3.22 Å)
主引用文献Seneca Valley virus attachment and uncoating mediated by its receptor anthrax toxin receptor 1
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6KH0
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BU of 6kh0 by Molmil
Design and crystal structure of protein MOFs with ferritin nanocages as linkers and nickel clusters as nodes
分子名称: FE (III) ION, Ferritin
著者Gu, C, Zhang, T, Zhao, G.
登録日2019-07-12
公開日2020-01-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural Insight into Binary Protein Metal-Organic Frameworks with Ferritin Nanocages as Linkers and Nickel Clusters as Nodes.
Chemistry, 26, 2020
8FKO
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BU of 8fko by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
分子名称: (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-21
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.104 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
8FH4
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BU of 8fh4 by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
分子名称: (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-13
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.827 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
8FP3
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PKCeta kinase domain in complex with compound 11
分子名称: (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Protein kinase C eta type
著者Johnson, E.
登録日2023-01-03
公開日2023-04-05
最終更新日2023-04-26
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
8FJZ
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BU of 8fjz by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
分子名称: (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-20
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.897 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
8FP1
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PKCeta kinase domain in complex with compound 2
分子名称: (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Protein kinase C eta type
著者Johnson, E.
登録日2023-01-03
公開日2023-04-05
最終更新日2023-04-26
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023

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