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8TXH
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BU of 8txh by Molmil
Crystal structure of KRAS G12D in complex with GDP and compound 14
分子名称: (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Chen, P, Irimia, A, Yang, Z.
登録日2023-08-23
公開日2023-11-08
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors.
Acs Med.Chem.Lett., 14, 2023
8TXE
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BU of 8txe by Molmil
Crystal structure of KRAS G12D in complex with GDP and compound 5
分子名称: (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Chen, P, Irimia, A, Yang, Z.
登録日2023-08-23
公開日2023-11-08
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors.
Acs Med.Chem.Lett., 14, 2023
6MEY
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BU of 6mey by Molmil
Crystal structure of KPC-2 with compound 9
分子名称: (2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide, ACETATE ION, Carbapenem-hydrolyzing beta-lactamase KPC
著者Akhtar, A, Chen, Y.
登録日2018-09-07
公開日2019-04-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
6M7I
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BU of 6m7i by Molmil
Crystal structure of KPC-2 with compound 3
分子名称: 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL
著者Akhtar, A, Chen, Y.
登録日2018-08-20
公開日2019-04-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.701 Å)
主引用文献Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
1F6W
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BU of 1f6w by Molmil
STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN BILE SALT ACTIVATED LIPASE
分子名称: BILE SALT ACTIVATED LIPASE
著者Terzyan, S, Zhang, X.
登録日2000-06-23
公開日2000-10-18
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structure of the catalytic domain of human bile salt activated lipase.
Protein Sci., 9, 2000
6MIA
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BU of 6mia by Molmil
Crystal structure of CTX-M-14 with compound 6
分子名称: 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Beta-lactamase
著者Akhtar, A, Chen, Y.
登録日2018-09-19
公開日2019-04-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.399 Å)
主引用文献Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
6MNP
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BU of 6mnp by Molmil
Crystal structure of KPC-2 with compound 6
分子名称: 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL
著者Akhtar, A, Chen, Y.
登録日2018-10-02
公開日2019-04-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.202 Å)
主引用文献Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
6MLL
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BU of 6mll by Molmil
Crystal structure of KPC-2 with compound 7
分子名称: 1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL
著者Akhtar, A, Chen, Y.
登録日2018-09-27
公開日2019-04-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
6W3I
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BU of 6w3i by Molmil
Crystal structure of a FAM46C mutant in complex with Plk4
分子名称: Serine/threonine-protein kinase PLK4, Terminal nucleotidyltransferase 5C
著者Chen, H, Shang, G.J, Lu, D.F, Zhang, X.W.
登録日2020-03-09
公開日2020-05-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.802 Å)
主引用文献Structural and Functional Analyses of the FAM46C/Plk4 Complex.
Structure, 28, 2020
6W36
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BU of 6w36 by Molmil
Crystal structure of FAM46C
分子名称: SULFATE ION, Terminal nucleotidyltransferase 5C
著者Shang, G.J, Zhang, X.W, Chen, H, Lu, D.F.
登録日2020-03-09
公開日2020-05-06
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.854 Å)
主引用文献Structural and Functional Analyses of the FAM46C/Plk4 Complex.
Structure, 28, 2020
4OT6
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BU of 4ot6 by Molmil
Crystal structure of BTK kinase domain complexed with 4-Methanesulfonyl-N-(3-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide
分子名称: 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide, Tyrosine-protein kinase BTK
著者Kuglstatter, A, Wong, A.
登録日2014-02-13
公開日2014-05-14
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
6W38
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BU of 6w38 by Molmil
Crystal structure of the FAM46C/Plk4 complex
分子名称: Serine/threonine-protein kinase PLK4, Terminal nucleotidyltransferase 5C
著者Chen, H, Lu, D.F, Shang, G.J, Zhang, X.W.
登録日2020-03-09
公開日2020-05-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (4.48 Å)
主引用文献Structural and Functional Analyses of the FAM46C/Plk4 Complex.
Structure, 28, 2020
6W3J
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BU of 6w3j by Molmil
Crystal structure of the FAM46C/Plk4/Cep192 complex
分子名称: Centrosomal protein of 192 kDa, Serine/threonine-protein kinase PLK4, Terminal nucleotidyltransferase 5C
著者Chen, H, Lu, D.F, Shang, G.J, Zhang, X.W.
登録日2020-03-09
公開日2020-05-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (4.385 Å)
主引用文献Structural and Functional Analyses of the FAM46C/Plk4 Complex.
Structure, 28, 2020
4OTR
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BU of 4otr by Molmil
Crystal structure of BTK kinase domain complexed with 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridyl]amino]-1-methyl-6-oxo-3-pyridyl]-2-(hydroxymethyl)phenyl]-8-fluoro-isoquinolin-1-one
分子名称: 6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
著者Kuglstatter, A, Wong, A.
登録日2014-02-14
公開日2014-05-14
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
4OTQ
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BU of 4otq by Molmil
Crystal structure of BTK kinase domain complexed with 1-[5-[3-(7-tert-butyl-4-oxo-quinazolin-3-yl)-2-methyl-phenyl]-1-methyl-2-oxo-3-pyridyl]-3-methyl-urea
分子名称: 1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
著者Kuglstatter, A, Wong, A.
登録日2014-02-14
公開日2014-05-14
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
4OT5
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BU of 4ot5 by Molmil
Crystal structure of BTK kinase domain complexed with 4-tert-Butyl-N-(3-{8-[4-(4-methyl-piperazine-1-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide
分子名称: 4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
著者Kuglstatter, A, Wong, A.
登録日2014-02-13
公開日2014-05-14
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
6UIP
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BU of 6uip by Molmil
DYRK1A Kinase Domain in Complex with a 6-azaindole Derivative, GNF2133.
分子名称: 4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者DiDonato, M, Spraggon, G.
登録日2019-10-01
公開日2020-03-04
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (3.7 Å)
主引用文献Selective DYRK1A Inhibitor for the Treatment of Type 1 Diabetes: Discovery of 6-Azaindole Derivative GNF2133.
J.Med.Chem., 63, 2020
7V6G
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BU of 7v6g by Molmil
Structure of Candida albicans Fructose-1,6-bisphosphate aldolase mutation C157S with CN39
分子名称: 1,2-ETHANEDIOL, Fructose-bisphosphate aldolase, ZINC ION, ...
著者Cao, H, Huang, Y, Chen, H, Wan, C, Ren, Y, Wan, J.
登録日2021-08-20
公開日2022-02-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.343 Å)
主引用文献Structure-Guided Discovery of the Novel Covalent Allosteric Site and Covalent Inhibitors of Fructose-1,6-Bisphosphate Aldolase to Overcome the Azole Resistance of Candidiasis.
J.Med.Chem., 65, 2022
6M6I
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BU of 6m6i by Molmil
Structure of HSV2 B-capsid portal vertex
分子名称: Coiled coils chain 1, Coiled coils chain 2, Major capsid protein, ...
著者Wang, X.X, Wang, N.
登録日2020-03-14
公開日2021-03-10
実験手法ELECTRON MICROSCOPY (4.05 Å)
主引用文献Structures of the portal vertex reveal essential protein-protein interactions for Herpesvirus assembly and maturation.
Protein Cell, 11, 2020
6M6H
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BU of 6m6h by Molmil
Structure of HSV2 C-capsid portal vertex
分子名称: Capsid vertex component 1, Capsid vertex component 2, Large tegument protein deneddylase, ...
著者Wang, X.X, Wang, N.
登録日2020-03-14
公開日2021-03-24
実験手法ELECTRON MICROSCOPY (4.5 Å)
主引用文献Structures of the portal vertex reveal essential protein-protein interactions for Herpesvirus assembly and maturation.
Protein Cell, 11, 2020
6M6G
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BU of 6m6g by Molmil
Structure of HSV2 viron capsid portal vertex
分子名称: Capsid vertex component 1, Capsid vertex component 2, Coiled coils, ...
著者Wang, X.X, Wang, N.
登録日2020-03-14
公開日2021-03-24
実験手法ELECTRON MICROSCOPY (5.39 Å)
主引用文献Structures of the portal vertex reveal essential protein-protein interactions for Herpesvirus assembly and maturation.
Protein Cell, 11, 2020
6PAV
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BU of 6pav by Molmil
Structure of Human NMT1 with products CoA and myristoyl-lysine peptide with acetylated N-terminus
分子名称: ARF6 peptide, COENZYME A, GLYCEROL, ...
著者Price, I.R, Lin, H.
登録日2019-06-12
公開日2020-03-11
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献NMT1 and NMT2 are lysine myristoyltransferases regulating the ARF6 GTPase cycle.
Nat Commun, 11, 2020
5CMZ
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BU of 5cmz by Molmil
Artificial HIV fusion inhibitor AP3 fused to the C-terminus of gp41 NHR
分子名称: 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, Artificial HIV entry inhibitor AP3, ...
著者Zhu, Y, Ye, S, Zhang, R.
登録日2015-07-17
公開日2015-09-16
実験手法X-RAY DIFFRACTION (2.574 Å)
主引用文献Improved Pharmacological and Structural Properties of HIV Fusion Inhibitor AP3 over Enfuvirtide: Highlighting Advantages of Artificial Peptide Strategy.
Sci Rep, 5, 2015
6PAU
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BU of 6pau by Molmil
Structure of Human NMT2 with myristoyl-lysine peptide and CoA products
分子名称: 4'-diphospho pantetheine, Arf6 peptide, GLYCEROL, ...
著者Price, I.R, Lin, H.
登録日2019-06-11
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献NMT1 and NMT2 are lysine myristoyltransferases regulating the ARF6 GTPase cycle.
Nat Commun, 11, 2020
5CN0
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BU of 5cn0 by Molmil
Artificial HIV fusion inhibitor AP2 fused to the C-terminus of gp41 NHR
分子名称: DI(HYDROXYETHYL)ETHER, Envelope glycoprotein,AP2, MAGNESIUM ION
著者Zhu, Y, Ye, S, Zhang, R.
登録日2015-07-17
公開日2015-09-16
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.901 Å)
主引用文献Improved Pharmacological and Structural Properties of HIV Fusion Inhibitor AP3 over Enfuvirtide: Highlighting Advantages of Artificial Peptide Strategy.
Sci Rep, 5, 2015

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