1LRZ
 
 | | x-ray crystal structure of staphylococcus aureus femA | | Descriptor: | factor essential for expression of methicillin resistance | | Authors: | Benson, T, Prince, D, Mutchler, V, Curry, K, Ho, A, Sarver, R, Hagadorn, J, Choi, G, Garlick, R. | | Deposit date: | 2002-05-16 | | Release date: | 2002-09-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | X-ray crystal structure of Staphylococcus aureus FemA.
Structure, 10, 2002
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2XR9
 | | Crystal structure of Autotaxin (ENPP2) | | Descriptor: | CALCIUM ION, ECTONUCLEOTIDE PYROPHOSPHATASE/PHOSPHODIESTERASE FAMILY MEMBER 2, IODIDE ION, ... | | Authors: | Kamtekar, S, Hausmann, J, Day, J.E, Christodoulou, E, Perrakis, A. | | Deposit date: | 2010-09-13 | | Release date: | 2011-01-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural basis of substrate discrimination and integrin binding by autotaxin.
Nat. Struct. Mol. Biol., 18, 2011
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5K5M
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2XRG
 | | Crystal structure of Autotaxin (ENPP2) in complex with the HA155 boronic acid inhibitor | | Descriptor: | CALCIUM ION, ECTONUCLEOTIDE PYROPHOSPHATASE/PHOSPHODIESTERASE FAMILY MEMBER 2, IODIDE ION, ... | | Authors: | Hausmann, J, Albers, H.M.H.G, Perrakis, A. | | Deposit date: | 2010-09-14 | | Release date: | 2011-01-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural Basis of Substrate Discrimination and Integrin Binding by Autotaxin.
Nat.Struct.Mol.Biol., 18, 2011
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3B8Z
 | | High Resolution Crystal Structure of the Catalytic Domain of ADAMTS-5 (Aggrecanase-2) | | Descriptor: | CALCIUM ION, N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide, ZINC ION, ... | | Authors: | Shieh, H.-S, Williams, J.M, Mathis, K.J, Tortorella, M.D, Tomasselli, A. | | Deposit date: | 2007-11-02 | | Release date: | 2007-12-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | High resolution crystal structure of the catalytic domain of ADAMTS-5 (aggrecanase-2).
J.Biol.Chem., 283, 2008
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5F3Z
 | | Dengue serotype 3 RNA-dependent RNA polymerase bound to PC-79-SH52 | | Descriptor: | 2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid, Genome polyprotein, ZINC ION | | Authors: | Noble, C.G. | | Deposit date: | 2015-12-03 | | Release date: | 2016-02-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Conserved Pocket in the Dengue Virus Polymerase Identified through Fragment-based Screening
J.Biol.Chem., 291, 2016
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5F41
 | | DENGUE SEROTYPE 3 RNA-DEPENDENT RNA POLYMERASE BOUND TO FD-83-KI26 | | Descriptor: | 2-(4-methoxy-3-thiophen-3-yl-phenyl)ethanoic acid, Genome polyprotein, ZINC ION | | Authors: | Noble, C.G. | | Deposit date: | 2015-12-03 | | Release date: | 2016-02-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Conserved Pocket in the Dengue Virus Polymerase Identified through Fragment-based Screening
J.Biol.Chem., 291, 2016
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5F3T
 | | Dengue serotype 3 RNA-dependent RNA polymerase bound to JF-31-MG46 | | Descriptor: | 2-(4-methoxy-3-phenyl-phenyl)ethanoic acid, RNA-DEPENDENT RNA POLYMERASE, ZINC ION | | Authors: | Noble, C.G. | | Deposit date: | 2015-12-03 | | Release date: | 2016-02-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | A Conserved Pocket in the Dengue Virus Polymerase Identified through Fragment-based Screening.
J.Biol.Chem., 291, 2016
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4FM7
 | | Crystal Structure of BACE with Compound 14g | | Descriptor: | 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 | | Authors: | Vajdos, F.F, Varghese, A.H. | | Deposit date: | 2012-06-15 | | Release date: | 2012-10-03 | | Last modified: | 2013-06-19 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | 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
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4FM8
 | | Crystal Structure of BACE with Compound 12a | | Descriptor: | (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, ... | | Authors: | Vajdos, F.F, Varghese, A.H. | | Deposit date: | 2012-06-15 | | Release date: | 2012-10-03 | | Last modified: | 2013-06-19 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 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
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3LJ6
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3LJ7
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3UDJ
 | | Crystal Structure of BACE with Compound 5 | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | | Authors: | 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. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 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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3UDR
 | | Crystal Structure of BACE with Compound 14 | | Descriptor: | 1,2-ETHANEDIOL, 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | | Authors: | 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. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 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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3UDN
 | | Crystal Structure of BACE with Compound 9 | | Descriptor: | 1,2-ETHANEDIOL, 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | | Authors: | 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. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.193 Å) | | Cite: | 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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3UDY
 | | Crystal Structure of BACE with Compound 11 | | Descriptor: | 1,2-ETHANEDIOL, 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | | Authors: | 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. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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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3UDK
 | | Crystal Structure of BACE with Compound 6 | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | | Authors: | 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. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | 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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3UDP
 | | Crystal Structure of BACE with Compound 12 | | Descriptor: | (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, ... | | Authors: | 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. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 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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3UDM
 | | Crystal Structure of BACE with Compound 8 | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | | Authors: | 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. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | 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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3UDH
 | | Crystal Structure of BACE with Compound 1 | | Descriptor: | (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one, 1,2-ETHANEDIOL, Beta-secretase 1, ... | | Authors: | 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. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 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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3UDQ
 | | Crystal Structure of BACE with Compound 13 | | Descriptor: | (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 | | Authors: | 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. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | 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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