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7ZI6
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BU of 7zi6 by Molmil
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0325 inhibitor
分子名称: 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine, Deoxycytidine kinase, SODIUM ION, ...
著者Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X.
登録日2022-04-07
公開日2023-06-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
7ZI5
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BU of 7zi5 by Molmil
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0274 inhibitor
分子名称: 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine, Deoxycytidine kinase, SODIUM ION, ...
著者Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X.
登録日2022-04-07
公開日2023-06-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
7ZI2
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BU of 7zi2 by Molmil
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi2 inhibitor
分子名称: Deoxycytidine kinase, N-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide, SODIUM ION, ...
著者Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X.
登録日2022-04-07
公開日2023-06-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
7ZI7
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BU of 7zi7 by Molmil
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0345 inhibitor
分子名称: 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-N-propyl-1,3-thiazol-2-amine, Deoxycytidine kinase, SODIUM ION, ...
著者Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X.
登録日2022-04-07
公開日2023-06-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
7ZIA
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BU of 7zia by Molmil
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0634 inhibitor
分子名称: 2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ...
著者Ben-Yaala, K, Saez-Ayala, M, Betzi, S, Rebuffet, E, Morelli, X.
登録日2022-04-07
公開日2023-06-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
7ZIB
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BU of 7zib by Molmil
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0635 inhibitor
分子名称: 2-[2-[[5-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-2-methyl-phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ...
著者Ben-Yaala, K, Saez-Ayala, M, Betzi, S, Rebuffet, E, Morelli, X.
登録日2022-04-07
公開日2023-06-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
7ZI8
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BU of 7zi8 by Molmil
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0602 inhibitor
分子名称: 2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ...
著者Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X.
登録日2022-04-07
公開日2023-06-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
6IPZ
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BU of 6ipz by Molmil
Fyn SH3 domain R96W mutant, crystallized with 18-crown-6
分子名称: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, Tyrosine-protein kinase Fyn
著者Arold, S.T, Aljedani, S.S, Shahul Hameed, U.F.
登録日2018-11-05
公開日2018-11-28
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.576 Å)
主引用文献Synergy and allostery in ligand binding by HIV-1 Nef.
Biochem.J., 478, 2021
4REY
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BU of 4rey by Molmil
Crystal Structure of the GRASP65-GM130 C-terminal peptide complex
分子名称: Golgi reassembly-stacking protein 1, Golgin subfamily A member 2, SULFATE ION
著者Shi, N, Hu, F, Li, B.
登録日2014-09-24
公開日2015-09-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Structural Basis for the Interaction between the Golgi Reassembly-stacking Protein GRASP65 and the Golgi Matrix Protein GM130.
J.Biol.Chem., 290, 2015
4D8D
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BU of 4d8d by Molmil
Crystal structure of HIV-1 NEF Fyn-SH3 R96W variant
分子名称: GLYCEROL, Protein Nef, Tyrosine-protein kinase Fyn
著者Arold, S.T, Hoh, F, Dumas, C.
登録日2012-01-10
公開日2013-01-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.5201 Å)
主引用文献Synergy and allostery in ligand binding by HIV-1 Nef.
Biochem.J., 478, 2021
8AAK
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BU of 8aak by Molmil
Crystal structure of the PDZ tandem of syntenin in complex with compound 29
分子名称: (2~{S})-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]propanoic acid, GLYCEROL, Syntenin-1
著者Feracci, M, Barral, K.
登録日2022-07-01
公開日2023-04-26
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.554 Å)
主引用文献Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
8AAP
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BU of 8aap by Molmil
Crystal structure of the PDZ tandem of syntenin in complex with compound SYNTi
分子名称: (2S)-2-[[(2S)-2-(6-bromanyl-3-oxidanylidene-1H-isoindol-2-yl)-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]propanoyl]amino]propanoic acid, Syntenin-1
著者Feracci, M, Barral, K.
登録日2022-07-01
公開日2023-04-26
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.174 Å)
主引用文献Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
8AAO
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BU of 8aao by Molmil
Crystal structure of the PDZ tandem of syntenin in complex with compound 95
分子名称: (2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid, Syntenin-1
著者Feracci, M, Barral, K.
登録日2022-07-01
公開日2023-04-26
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.469 Å)
主引用文献Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
8AAI
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BU of 8aai by Molmil
Crystal structure of the PDZ tandem of syntenin in complex with fragment E5
分子名称: (2~{S})-2-[[(2~{S})-3-methyl-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)butanoyl]amino]propanoic acid, Syntenin-1
著者Feracci, M, Barral, K.
登録日2022-07-01
公開日2023-04-26
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.76 Å)
主引用文献Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
3H0H
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BU of 3h0h by Molmil
human Fyn SH3 domain R96I mutant, crystal form I
分子名称: Proto-oncogene tyrosine-protein kinase Fyn, TETRAETHYLENE GLYCOL
著者Dumas, C, Strub, M.-P, Arold, S.T.
登録日2009-04-09
公開日2010-04-21
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Synergy and allostery in ligand binding by HIV-1 Nef.
Biochem.J., 478, 2021
6RLC
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BU of 6rlc by Molmil
Crystal structure of the PDZ tandem of syntenin in complex with fragment F13
分子名称: (2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid, ACETATE ION, Syntenin-1
著者Feracci, M, Barral, K.
登録日2019-05-02
公開日2021-02-03
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Pharmacological inhibition of syntenin PDZ2 domain impairs breast cancer cell activities and exosome loadifing with syndecan and EpCAM cargo.
J Extracell Vesicles, 10, 2020
6R9H
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BU of 6r9h by Molmil
Crystal structure of the PDZ tandem of syntenin in complex with fragment C58
分子名称: (2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid, ACETATE ION, PHOSPHATE ION, ...
著者Feracci, M, Barral, K.
登録日2019-04-03
公開日2021-02-03
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Pharmacological inhibition of syntenin PDZ2 domain impairs breast cancer cell activities and exosome loadifing with syndecan and EpCAM cargo.
J Extracell Vesicles, 10, 2020
3H0F
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BU of 3h0f by Molmil
Crystal structure of the human Fyn SH3 R96W mutant
分子名称: 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, Proto-oncogene tyrosine-protein kinase Fyn
著者Ponchon, L, Hoh, F, Labesse, G, Dumas, C, Arold, S.T.
登録日2009-04-09
公開日2010-04-21
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Synergy and allostery in ligand binding by HIV-1 Nef.
Biochem.J., 478, 2021
3H0I
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BU of 3h0i by Molmil
human Fyn SH3 domain R96I mutant, crystal form II
分子名称: Proto-oncogene tyrosine-protein kinase Fyn
著者Dumas, C, Strub, M.-P, Arold, S.T.
登録日2009-04-09
公開日2010-04-21
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Synergy and allostery in ligand binding by HIV-1 Nef.
Biochem.J., 478, 2021
1NL1
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BU of 1nl1 by Molmil
BOVINE PROTHROMBIN FRAGMENT 1 IN COMPLEX WITH CALCIUM ION
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Huang, M, Huang, G, Furie, B, Seaton, B, Furie, B.C.
登録日2003-01-06
公開日2003-09-16
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural basis of membrane binding by Gla domains of vitamin K-dependent proteins.
Nat.Struct.Biol., 10, 2003
1NL2
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BU of 1nl2 by Molmil
BOVINE PROTHROMBIN FRAGMENT 1 IN COMPLEX WITH CALCIUM AND LYSOPHOSPHOTIDYLSERINE
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Huang, M, Huang, G, Furie, B, Seaton, B, Furie, B.C.
登録日2003-01-06
公開日2003-09-16
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural basis of membrane binding by Gla domains of vitamin K-dependent proteins.
Nat.Struct.Biol., 10, 2003
1GWS
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BU of 1gws by Molmil
hexadecaheme high molecular weight cytochrome Hmc from Desulfovibrio vulgaris Hildenborough
分子名称: HEME C, HIGH-MOLECULAR-WEIGHT CYTOCHROME C
著者Czjzek, M, Haser, R, Bruschi, M.
登録日2002-03-25
公開日2003-02-13
最終更新日2019-09-25
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献The Crystal Structure of the Hexadaca-Heme Cytochrome Hmc and a Structural Model of its Complex with Cytochrome C3
Structure, 10, 2002
7D7S
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BU of 7d7s by Molmil
HIV-1 SF2 Nef in complex with the Fyn SH3 R96I mutant
分子名称: Protein Nef, Tyrosine-protein kinase Fyn
著者Aldehaiman, A, Shahul Hamed, U.F, Arold, S.T.
登録日2020-10-05
公開日2020-11-18
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.32 Å)
主引用文献Synergy and allostery in ligand binding by HIV-1 Nef.
Biochem.J., 478, 2021
4OD8
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BU of 4od8 by Molmil
Crystal structure of the vaccinia virus DNA polymerase holoenzyme subunit D4 in complex with the A20 N-terminus
分子名称: DNA polymerase processivity factor component A20, GLYCEROL, SULFATE ION, ...
著者Contesto-Richefeu, C, Tarbouriech, N, Brazzolotto, X, Burmeister, W.P, Iseni, F.
登録日2014-01-10
公開日2014-03-26
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Crystal structure of the vaccinia virus DNA polymerase holoenzyme subunit d4 in complex with the a20 N-terminal domain.
Plos Pathog., 10, 2014
4ODA
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BU of 4oda by Molmil
Crystal structure of the vaccinia virus DNA polymerase holoenzyme subunit D4 in complex with the A20 N-terminus
分子名称: DNA polymerase processivity factor component A20, GLYCEROL, SULFATE ION, ...
著者Contesto-Richefeu, C, Tarbouriech, N, Brazzolotto, X, Burmeister, W.P, Iseni, F.
登録日2014-01-10
公開日2014-03-26
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal structure of the vaccinia virus DNA polymerase holoenzyme subunit d4 in complex with the a20 N-terminal domain.
Plos Pathog., 10, 2014

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