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1LRZ
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BU of 1lrz by Molmil
x-ray crystal structure of staphylococcus aureus femA
分子名称: factor essential for expression of methicillin resistance
著者Benson, T, Prince, D, Mutchler, V, Curry, K, Ho, A, Sarver, R, Hagadorn, J, Choi, G, Garlick, R.
登録日2002-05-16
公開日2002-09-04
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献X-ray crystal structure of Staphylococcus aureus FemA.
Structure, 10, 2002
2XR9
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BU of 2xr9 by Molmil
Crystal structure of Autotaxin (ENPP2)
分子名称: CALCIUM ION, ECTONUCLEOTIDE PYROPHOSPHATASE/PHOSPHODIESTERASE FAMILY MEMBER 2, IODIDE ION, ...
著者Kamtekar, S, Hausmann, J, Day, J.E, Christodoulou, E, Perrakis, A.
登録日2010-09-13
公開日2011-01-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structural basis of substrate discrimination and integrin binding by autotaxin.
Nat. Struct. Mol. Biol., 18, 2011
5K5M
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BU of 5k5m by Molmil
Co-Crystal Structure of Dengue Virus Serotype 2 RNA Dependent RNA Polymerase with Compound 27
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide, RNA Dependent RNA Polymerase, ...
著者Arora, R, Benson, T.E.
登録日2016-05-23
公開日2016-08-24
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling.
Plos Pathog., 12, 2016
2XRG
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BU of 2xrg by Molmil
Crystal structure of Autotaxin (ENPP2) in complex with the HA155 boronic acid inhibitor
分子名称: CALCIUM ION, ECTONUCLEOTIDE PYROPHOSPHATASE/PHOSPHODIESTERASE FAMILY MEMBER 2, IODIDE ION, ...
著者Hausmann, J, Albers, H.M.H.G, Perrakis, A.
登録日2010-09-14
公開日2011-01-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Structural Basis of Substrate Discrimination and Integrin Binding by Autotaxin.
Nat.Struct.Mol.Biol., 18, 2011
3B8Z
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BU of 3b8z by Molmil
High Resolution Crystal Structure of the Catalytic Domain of ADAMTS-5 (Aggrecanase-2)
分子名称: CALCIUM ION, N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide, ZINC ION, ...
著者Shieh, H.-S, Williams, J.M, Mathis, K.J, Tortorella, M.D, Tomasselli, A.
登録日2007-11-02
公開日2007-12-11
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献High resolution crystal structure of the catalytic domain of ADAMTS-5 (aggrecanase-2).
J.Biol.Chem., 283, 2008
5F3Z
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BU of 5f3z by Molmil
Dengue serotype 3 RNA-dependent RNA polymerase bound to PC-79-SH52
分子名称: 2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid, Genome polyprotein, ZINC ION
著者Noble, C.G.
登録日2015-12-03
公開日2016-02-24
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A Conserved Pocket in the Dengue Virus Polymerase Identified through Fragment-based Screening
J.Biol.Chem., 291, 2016
5F41
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BU of 5f41 by Molmil
DENGUE SEROTYPE 3 RNA-DEPENDENT RNA POLYMERASE BOUND TO FD-83-KI26
分子名称: 2-(4-methoxy-3-thiophen-3-yl-phenyl)ethanoic acid, Genome polyprotein, ZINC ION
著者Noble, C.G.
登録日2015-12-03
公開日2016-02-24
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A Conserved Pocket in the Dengue Virus Polymerase Identified through Fragment-based Screening
J.Biol.Chem., 291, 2016
5F3T
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BU of 5f3t by Molmil
Dengue serotype 3 RNA-dependent RNA polymerase bound to JF-31-MG46
分子名称: 2-(4-methoxy-3-phenyl-phenyl)ethanoic acid, RNA-DEPENDENT RNA POLYMERASE, ZINC ION
著者Noble, C.G.
登録日2015-12-03
公開日2016-02-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献A Conserved Pocket in the Dengue Virus Polymerase Identified through Fragment-based Screening.
J.Biol.Chem., 291, 2016
4FM7
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BU of 4fm7 by Molmil
Crystal Structure of BACE with Compound 14g
分子名称: 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol, Beta-secretase 1, ZINC ION
著者Vajdos, F.F, Varghese, A.H.
登録日2012-06-15
公開日2012-10-03
最終更新日2013-06-19
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012
4FM8
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BU of 4fm8 by Molmil
Crystal Structure of BACE with Compound 12a
分子名称: (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide, 1,2-ETHANEDIOL, Beta-secretase 1, ...
著者Vajdos, F.F, Varghese, A.H.
登録日2012-06-15
公開日2012-10-03
最終更新日2013-06-19
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012
3LJ6
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BU of 3lj6 by Molmil
3D-CRYSTAL STRUCTURE OF HUMANIZED-RAT FATTY ACID AMIDE HYDROLASE (FAAH) CONJUGATED WITH THE DRUG-LIKE UREA INHIBITOR PF-3845 at 2.42A RESOLUTION
分子名称: 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid, CHLORIDE ION, Fatty-acid amide hydrolase 1
著者Mileni, M, Stevens, R.C, Kamtekar, S.
登録日2010-01-25
公開日2010-06-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Crystal structure of fatty acid amide hydrolase bound to the carbamate inhibitor URB597: discovery of a deacylating water molecule and insight into enzyme inactivation
J.Mol.Biol., 400, 2010
3LJ7
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BU of 3lj7 by Molmil
3D-crystal structure of humanized-rat fatty acid amide hydrolase (FAAH) conjugated with Carbamate inhibitor URB597
分子名称: CHLORIDE ION, CYCLOHEXANE AMINOCARBOXYLIC ACID, Fatty-acid amide hydrolase 1
著者Mileni, M, Stevens, R.C, Kamtekar, S.
登録日2010-01-25
公開日2010-06-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structure of fatty acid amide hydrolase bound to the carbamate inhibitor URB597: discovery of a deacylating water molecule and insight into enzyme inactivation
J.Mol.Biol., 400, 2010
3UDJ
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BU of 3udj by Molmil
Crystal Structure of BACE with Compound 5
分子名称: 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ...
著者Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J.
登録日2011-10-28
公開日2012-04-18
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDR
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BU of 3udr by Molmil
Crystal Structure of BACE with Compound 14
分子名称: 1,2-ETHANEDIOL, 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ...
著者Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J.
登録日2011-10-28
公開日2012-04-18
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDN
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BU of 3udn by Molmil
Crystal Structure of BACE with Compound 9
分子名称: 1,2-ETHANEDIOL, 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ...
著者Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J.
登録日2011-10-28
公開日2012-04-18
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.193 Å)
主引用文献Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDY
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BU of 3udy by Molmil
Crystal Structure of BACE with Compound 11
分子名称: 1,2-ETHANEDIOL, 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ...
著者Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J.
登録日2011-10-28
公開日2012-04-18
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDK
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BU of 3udk by Molmil
Crystal Structure of BACE with Compound 6
分子名称: 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ...
著者Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J.
登録日2011-10-28
公開日2012-04-18
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDP
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BU of 3udp by Molmil
Crystal Structure of BACE with Compound 12
分子名称: (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, Beta-secretase 1, ...
著者Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J.
登録日2011-10-28
公開日2012-04-18
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDM
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BU of 3udm by Molmil
Crystal Structure of BACE with Compound 8
分子名称: 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ...
著者Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J.
登録日2011-10-28
公開日2012-04-18
最終更新日2017-11-08
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDH
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Crystal Structure of BACE with Compound 1
分子名称: (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one, 1,2-ETHANEDIOL, Beta-secretase 1, ...
著者Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J.
登録日2011-10-28
公開日2012-04-18
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
3UDQ
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Crystal Structure of BACE with Compound 13
分子名称: (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1
著者Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J.
登録日2011-10-28
公開日2012-04-18
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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