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3VBY
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BU of 3vby by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
分子名称: IMIDAZOLE, Serine/threonine-protein kinase pim-1, furan-2-yl(1H-indol-3-yl)methanone
著者Liu, J.
登録日2012-01-02
公開日2012-03-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
5EOQ
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BU of 5eoq by Molmil
Structure of the murine Fab 1G6 bound to the vaccinia virus A27 peptide 31-40
分子名称: Anti vaccinia virus A27 antibody Fab 1G6 heavy chain, Anti vaccinia virus A27 antibody Fab 1G6 light chain, Protein A27
著者Matho, M.H, Zajonc, D.M.
登録日2015-11-10
公開日2016-03-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Linear Epitopes in Vaccinia Virus A27 Are Targets of Protective Antibodies Induced by Vaccination against Smallpox.
J.Virol., 90, 2016
3VBW
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BU of 3vbw by Molmil
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
分子名称: 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile, Serine/threonine-protein kinase pim-1
著者Liu, J.
登録日2012-01-02
公開日2012-03-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.
J.Med.Chem., 55, 2012
5FHC
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BU of 5fhc by Molmil
Crystal Structure of Protective Human Antibodies 100 and 114 in Complex with Ebola Virus Fusion Glycoprotein (GP)
分子名称: Antibody 100 Fab heavy chain, Antibody 100 Fab light chain, Antibody 114 Fab heavy chain, ...
著者Gilman, M.S.A, McLellan, J.S.
登録日2015-12-21
公開日2016-03-16
最終更新日2016-03-30
実験手法X-RAY DIFFRACTION (6.704 Å)
主引用文献Structural and molecular basis for Ebola virus neutralization by protective human antibodies.
Science, 351, 2016
5FHB
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BU of 5fhb by Molmil
Crystal Structure of Protective Ebola Virus Antibody 100
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Antibody 100 Fab heavy chain, ...
著者Gilman, M.S.A, McLellan, J.S.
登録日2015-12-21
公開日2016-03-16
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.973 Å)
主引用文献Structural and molecular basis for Ebola virus neutralization by protective human antibodies.
Science, 351, 2016
5IE2
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BU of 5ie2 by Molmil
Crystal structure of a plant enzyme
分子名称: ACETIC ACID, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
著者Fan, M.R, Li, M, Chang, W.R.
登録日2016-02-24
公開日2016-12-07
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Crystal Structures of Arabidopsis thaliana Oxalyl-CoA Synthetase Essential for Oxalate Degradation
Mol Plant, 9, 2016
5FHA
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BU of 5fha by Molmil
Crystal Structure of Protective Ebola Virus Antibody 114
分子名称: Antibody 114 Fab heavy chain, Antibody 114 Fab light chain
著者Gilman, M.S.A, McLellan, J.S.
登録日2015-12-21
公開日2016-03-16
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.973 Å)
主引用文献Structural and molecular basis for Ebola virus neutralization by protective human antibodies.
Science, 351, 2016
5IE0
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BU of 5ie0 by Molmil
Crystal structure of a plant enzyme
分子名称: Oxalate--CoA ligase, S,R MESO-TARTARIC ACID
著者Ran, M.R, Li, M, Chang, W.R.
登録日2016-02-24
公開日2016-12-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal Structures of Arabidopsis thaliana Oxalyl-CoA Synthetase Essential for Oxalate Degradation
Mol Plant, 9, 2016
3WFN
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BU of 3wfn by Molmil
Crystal Structure of Nav1.6 IQ motif in complex with apo-CaM
分子名称: Calmodulin, Sodium channel protein type 8 subunit alpha
著者Chichili, V.P.R, Sivaraman, J.
登録日2013-07-23
公開日2013-08-28
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural Basis for the Modulation of the Neuronal Voltage-Gated Sodium Channel NaV1.6 by Calmodulin
Sci Rep, 3, 2013
4LVT
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BU of 4lvt by Molmil
Bcl_2-Navitoclax (ABT-263) Complex
分子名称: 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide, Apoptosis regulator Bcl-2
著者Park, C.H.
登録日2013-07-26
公開日2013-08-14
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献ABT-199, a potent and selective BCL-2 inhibitor, achieves antitumor activity while sparing platelets.
NAT.MED. (N.Y.), 19, 2013
4LQF
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BU of 4lqf by Molmil
Structure of murine IgG2b A2C7-Fab in complex with vaccinia antigen A33R at the resolution of 2.3 Angstroms
分子名称: A33R, Murine IgG2b A2C7 Heavy chain Fab domain, Murine IgG2b A2C7 Light chain Fab domain, ...
著者Matho, M.H, Schlossman, A.M, Zajonc, D.M.
登録日2013-07-17
公開日2014-08-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural and Functional Characterization of Anti-A33 Antibodies Reveal a Potent Cross-Species Orthopoxviruses Neutralizer.
Plos Pathog., 11, 2015
6ACG
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BU of 6acg by Molmil
Trypsin-cleaved and low pH-treated SARS-CoV spike glycoprotein and ACE2 complex, ACE2-bound conformation 1
分子名称: Angiotensin-converting enzyme 2, Spike glycoprotein
著者Gui, M, Song, W.
登録日2018-07-26
公開日2018-08-08
最終更新日2019-11-06
実験手法ELECTRON MICROSCOPY (5.4 Å)
主引用文献Cryo-EM structure of the SARS coronavirus spike glycoprotein in complex with its host cell receptor ACE2.
PLoS Pathog., 14, 2018
6ACJ
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BU of 6acj by Molmil
Trypsin-cleaved and low pH-treated SARS-CoV spike glycoprotein and ACE2 complex, ACE2-bound conformation 2
分子名称: Angiotensin-converting enzyme 2, Spike glycoprotein
著者Gui, M, Song, W.
登録日2018-07-26
公開日2018-08-08
最終更新日2019-11-06
実験手法ELECTRON MICROSCOPY (4.2 Å)
主引用文献Cryo-EM structure of the SARS coronavirus spike glycoprotein in complex with its host cell receptor ACE2.
PLoS Pathog., 14, 2018
6ACK
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BU of 6ack by Molmil
Trypsin-cleaved and low pH-treated SARS-CoV spike glycoprotein and ACE2 complex, ACE2-bound conformation 3
分子名称: Angiotensin-converting enzyme 2, Spike glycoprotein
著者Gui, M, Song, W.
登録日2018-07-26
公開日2018-08-08
最終更新日2019-11-06
実験手法ELECTRON MICROSCOPY (4.5 Å)
主引用文献Cryo-EM structure of the SARS coronavirus spike glycoprotein in complex with its host cell receptor ACE2.
PLoS Pathog., 14, 2018
4LXD
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BU of 4lxd by Molmil
Bcl_2-Navitoclax Analog (without Thiophenyl) Complex
分子名称: 4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]methyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenyl]sulfonyl}benzamide, Apoptosis regulator Bcl-2
著者Park, C.H.
登録日2013-07-29
公開日2013-08-14
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献ABT-199, a potent and selective BCL-2 inhibitor, achieves antitumor activity while sparing platelets.
NAT.MED. (N.Y.), 19, 2013
6ACD
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BU of 6acd by Molmil
Trypsin-cleaved and low pH-treated SARS-CoV spike glycoprotein and ACE2 complex, ACE2-free conformation with one RBD in up conformation
分子名称: Spike glycoprotein
著者Gui, M, Song, W.
登録日2018-07-26
公開日2018-08-08
最終更新日2019-11-06
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Cryo-EM structure of the SARS coronavirus spike glycoprotein in complex with its host cell receptor ACE2.
PLoS Pathog., 14, 2018
6ACC
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BU of 6acc by Molmil
Trypsin-cleaved and low pH-treated SARS-CoV spike glycoprotein and ACE2 complex, ACE2-free conformation with three RBD in down conformation
分子名称: Spike glycoprotein
著者Gui, M, Song, W.
登録日2018-07-26
公開日2018-08-08
最終更新日2019-11-06
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献Cryo-EM structure of the SARS coronavirus spike glycoprotein in complex with its host cell receptor ACE2.
PLoS Pathog., 14, 2018
4IVC
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BU of 4ivc by Molmil
JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE
分子名称: (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile, Tyrosine-protein kinase JAK1
著者Eigenbrot, C, Shia, S.
登録日2013-01-22
公開日2013-05-22
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
4O19
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BU of 4o19 by Molmil
The crystal structure of a mutant NAMPT (G217V)
分子名称: 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-15
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
4O13
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BU of 4o13 by Molmil
The crystal structure of NAMPT in complex with GNE-618
分子名称: 1,2-ETHANEDIOL, N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide, Nicotinamide phosphoribosyltransferase, ...
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-15
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
4IVA
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BU of 4iva by Molmil
JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE
分子名称: Tyrosine-protein kinase JAK2, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
著者Eigenbrot, C, Shia, S.
登録日2013-01-22
公開日2013-05-22
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
4M1G
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BU of 4m1g by Molmil
Structure of murine IgG2a A27D7-Fab in complex with vaccinia antigen A33R at the resolution of 1.6 Angstroms
分子名称: A33R, Murine IgG2a A27D7 Heavy chain Fab domain, Murine IgG2a A27D7 Light chain Fab domain, ...
著者Matho, M.H, Schlossman, A.M, Zajonc, D.M.
登録日2013-08-02
公開日2014-08-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural and Functional Characterization of Anti-A33 Antibodies Reveal a Potent Cross-Species Orthopoxviruses Neutralizer.
Plos Pathog., 11, 2015
4IVB
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BU of 4ivb by Molmil
JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE
分子名称: Tyrosine-protein kinase JAK1, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
著者Eigenbrot, C, Steffek, M.
登録日2013-01-22
公開日2013-05-22
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
4JAJ
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BU of 4jaj by Molmil
Crystal Structure of Aurora Kinase A in complex with BENZO[C][1,8]NAPHTHYRIDIN-6(5H)-ONE
分子名称: Aurora kinase A, benzo[c][1,8]naphthyridin-6(5H)-one
著者Jiang, X, Josephson, K, Huck, B, Goutopoulos, A, Karra, S.
登録日2013-02-18
公開日2013-05-22
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献SAR and evaluation of novel 5H-benzo[c][1,8]naphthyridin-6-one analogs as Aurora kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4JIA
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JAK2 kinase (JH1 domain) in complex with compound 9
分子名称: 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine, GLYCEROL, Tyrosine-protein kinase JAK2
著者Eigenbrot, C, Ultsch, M.
登録日2013-03-05
公開日2013-08-07
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013

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