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4RAY
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BU of 4ray by Molmil
Crystal structure of Magnetospirillum gryphiswaldense MSR-1 Apo-Fur
Descriptor: CITRATE ANION, DNA-binding transcriptional dual regulator of siderophore biosynthesis and transport(Fur family), SULFATE ION
Authors:Deng, Z, Liu, Z, Chen, Z.
Deposit date:2014-09-12
Release date:2015-07-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Mechanistic insights into metal ion activation and operator recognition by the ferric uptake regulator.
Nat Commun, 6
4RB1
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BU of 4rb1 by Molmil
Crystal structure of Magnetospirillum gryphiswaldense MSR-1 Fur-Mn2+-E. coli Fur box
Descriptor: DNA (5'-D(*CP*GP*CP*GP*AP*TP*AP*AP*TP*GP*AP*TP*AP*AP*TP*CP*AP*TP*TP*AP*TP*CP*CP*GP*C)-3'), DNA-binding transcriptional dual regulator of siderophore biosynthesis and transport(Fur family), MANGANESE (II) ION
Authors:Deng, Z, Chen, Z.
Deposit date:2014-09-12
Release date:2015-07-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Mechanistic insights into metal ion activation and operator recognition by the ferric uptake regulator.
Nat Commun, 6
4RB3
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BU of 4rb3 by Molmil
Crystal structure of Magnetospirillum gryphiswaldense MSR-1 Fur-Mn2+-feoAB1 operator
Descriptor: DNA (25-MER), DNA-binding transcriptional dual regulator of siderophore biosynthesis and transport(Fur family), MANGANESE (II) ION, ...
Authors:Deng, Z, Chen, Z.
Deposit date:2014-09-12
Release date:2015-07-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Mechanistic insights into metal ion activation and operator recognition by the ferric uptake regulator.
Nat Commun, 6
5IZ9
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BU of 5iz9 by Molmil
Protein-protein interaction
Descriptor: ACE-GLY-GLY-GLU-ALA-LEU-ALA-ASP-NH2, Adenomatous polyposis coli protein
Authors:Zhao, Y, Jiang, H, Yang, X, Jiang, F, Song, K, Zhang, J.
Deposit date:2016-03-25
Release date:2017-07-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.93 Å)
Cite:Peptidomimetic inhibitors of APC-Asef interaction block colorectal cancer migration.
Nat. Chem. Biol., 13, 2017
3K3O
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BU of 3k3o by Molmil
Crystal structure of the catalytic core domain of human PHF8 complexed with alpha-ketoglutarate
Descriptor: 2-OXOGLUTARIC ACID, FE (II) ION, PHD finger protein 8
Authors:Yu, L, Wang, Y, Huang, S, Wang, J, Deng, Z, Wu, W, Gong, W, Chen, Z.
Deposit date:2009-10-03
Release date:2010-01-19
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural insights into a novel histone demethylase PHF8
Cell Res., 20, 2010
5IZ8
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BU of 5iz8 by Molmil
Protein-protein interaction
Descriptor: ACE-ALA-GLY-GLU-ALA-LEU-ALA-ASP-NH2, Adenomatous polyposis coli protein, TRIETHYLENE GLYCOL
Authors:Zhao, Y, Jiang, H, Yang, X, Jiang, F, Song, K, Zhang, J.
Deposit date:2016-03-25
Release date:2017-07-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.06 Å)
Cite:Peptidomimetic inhibitors of APC-Asef interaction block colorectal cancer migration.
Nat. Chem. Biol., 13, 2017
5IZ6
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BU of 5iz6 by Molmil
Protein-protein interaction
Descriptor: Adenomatous polyposis coli protein, DI(HYDROXYETHYL)ETHER, PHQ-ALA-GLY-GLU-ALA-LEU-TYR-GLU-NH2, ...
Authors:Zhao, Y, Jiang, H, Yang, X, Jiang, F, Song, K, Zhang, J.
Deposit date:2016-03-25
Release date:2017-07-05
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Peptidomimetic inhibitors of APC-Asef interaction block colorectal cancer migration.
Nat. Chem. Biol., 13, 2017
3K3N
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BU of 3k3n by Molmil
Crystal structure of the catalytic core domain of human PHF8
Descriptor: FE (II) ION, PHD finger protein 8
Authors:Yu, L, Wang, Y, Huang, S, Wang, J, Deng, Z, Wu, W, Gong, W, Chen, Z.
Deposit date:2009-10-03
Release date:2010-01-19
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural insights into a novel histone demethylase PHF8
Cell Res., 20, 2010
5IZA
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BU of 5iza by Molmil
Protein-protein interaction
Descriptor: ACE-GLY-GLY-GLU-ALA-LEU-ALA-TRP-NH2, Adenomatous polyposis coli protein
Authors:Zhao, Y, Jiang, H, Yang, X, Jiang, F, Song, K, Zhang, J.
Deposit date:2016-03-25
Release date:2017-07-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Peptidomimetic inhibitors of APC-Asef interaction block colorectal cancer migration.
Nat. Chem. Biol., 13, 2017
4RZE
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BU of 4rze by Molmil
Crystal Structure Analysis of the NUR77 Ligand Binding Domain, L437W,D594E mutant
Descriptor: GLYCEROL, Nuclear receptor subfamily 4 group A member 1
Authors:Fengwei, L, Xuyang, T, Anzhong, L, Li, L, Yuan, L, Hangzi, C, Qiao, W, Tianwei, L.
Deposit date:2014-12-21
Release date:2015-03-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Impeding the interaction between Nur77 and p38 reduces LPS-induced inflammation.
Nat.Chem.Biol., 11, 2015
4ZHW
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BU of 4zhw by Molmil
Crystal structure of a bacterial signalling protein (N-terminal truncation)
Descriptor: YfiB
Authors:Li, S, Li, T, Wang, Y, Bartlam, M.
Deposit date:2015-04-27
Release date:2016-04-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.391 Å)
Cite:Structural insights into YfiR sequestering by YfiB in Pseudomonas aeruginosa PAO1
Sci Rep, 5, 2015
4ZHY
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BU of 4zhy by Molmil
Crystal structure of a bacterial signalling complex
Descriptor: FORMIC ACID, SULFATE ION, YfiB, ...
Authors:Li, S, Li, T, Wang, Y, Bartlam, M.
Deposit date:2015-04-27
Release date:2016-04-27
Method:X-RAY DIFFRACTION (1.969 Å)
Cite:Structural insights into YfiR sequestering by YfiB in Pseudomonas aeruginosa PAO1
Sci Rep, 5, 2015
4ZHV
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BU of 4zhv by Molmil
Crystal structure of a bacterial signalling protein
Descriptor: SULFATE ION, YfiB
Authors:Li, S, Li, T, Wang, Y, Bartlam, M.
Deposit date:2015-04-27
Release date:2016-04-27
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.585 Å)
Cite:Structural insights into YfiR sequestering by YfiB in Pseudomonas aeruginosa PAO1
Sci Rep, 5, 2015
4ZHU
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BU of 4zhu by Molmil
Crystal structure of a bacterial repressor protein
Descriptor: SULFATE ION, YfiR
Authors:Li, S, Li, T, Wang, Y, Bartlam, M.
Deposit date:2015-04-27
Release date:2016-04-27
Method:X-RAY DIFFRACTION (2.3968 Å)
Cite:Structural insights into YfiR sequestering by YfiB in Pseudomonas aeruginosa PAO1
Sci Rep, 5, 2015
5HE7
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BU of 5he7 by Molmil
BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
Descriptor: (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HDZ
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BU of 5hdz by Molmil
BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylthio)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile, Beta-secretase 1
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HE5
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BU of 5he5 by Molmil
BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5I1V
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BU of 5i1v by Molmil
Crystal structure of CrmK, a flavoenzyme involved in the shunt product recycling mechanism in caerulomycin biosynthesis
Descriptor: CrmK, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Picard, M.-E, Barma, J, Shi, R.
Deposit date:2016-02-07
Release date:2017-02-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Biochemical and structural insights into flavoenzyme CrmK reveals a shunt product recycling mechanism in caerulomycin biosynthesis
to be published
5HDV
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BU of 5hdv by Molmil
BACE-1 incomplex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5I1W
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BU of 5i1w by Molmil
Crystal structure of CrmK, a flavoenzyme involved in the shunt product recycling mechanism in caerulomycin biosynthesis
Descriptor: 4-hydroxy[2,2'-bipyridine]-6-carbaldehyde, 6-(hydroxymethyl)[2,2'-bipyridin]-4-ol, CrmK, ...
Authors:Picard, M.-E, Barma, J, Shi, R.
Deposit date:2016-02-07
Release date:2017-02-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Biochemical and structural insights into flavoenzyme CrmK reveals a shunt product recycling mechanism in caerulomycin biosynthesis
to be published
5HD0
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BU of 5hd0 by Molmil
BACE-1 in complex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P.
Deposit date:2016-01-04
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HDU
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BU of 5hdu by Molmil
BACE-1 incomplex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HDX
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BU of 5hdx by Molmil
BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile, Beta-secretase 1
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HE4
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BU of 5he4 by Molmil
BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
3LPI
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BU of 3lpi by Molmil
Structure of BACE Bound to SCH745132
Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Authors:Strickland, C, Cumming, J.
Deposit date:2010-02-05
Release date:2010-04-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010

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