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1FN9
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BU of 1fn9 by Molmil
CRYSTAL STRUCTURE OF THE REOVIRUS OUTER CAPSID PROTEIN SIGMA 3
Descriptor: OUTER-CAPSID PROTEIN SIGMA 3, ZINC ION
Authors:Olland, A.M, Jane-Valbuena, J, Schiff, L.A, Nibert, M.L, Harrison, S.C.
Deposit date:2000-08-21
Release date:2001-03-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of the reovirus outer capsid and dsRNA-binding protein sigma3 at 1.8 A resolution.
EMBO J., 20, 2001
1KAQ
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BU of 1kaq by Molmil
Structure of Bacillus subtilis Nicotinic Acid Mononucleotide Adenylyl Transferase
Descriptor: NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE, NICOTINIC ACID ADENINE DINUCLEOTIDE
Authors:Olland, A.M, Underwood, K.W, Czerwinski, R.M, Lo, M.C, Aulabaugh, A, Bard, J, Stahl, M.L, Somers, W.S, Sullivan, F.X, Chopra, R.
Deposit date:2001-11-02
Release date:2002-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Identification, characterization, and crystal structure of Bacillus subtilis nicotinic acid mononucleotide adenylyltransferase.
J.Biol.Chem., 277, 2002
1KAM
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BU of 1kam by Molmil
Structure of Bacillus subtilis Nicotinic Acid Mononucleotide Adenylyl Transferase
Descriptor: NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE
Authors:Olland, A.M, Underwood, K.W, Czerwinski, R.M, Lo, M.C, Aulabaugh, A, Bard, J, Stahl, M.L, Somers, W.S, Sullivan, F.X, Chopra, R.
Deposit date:2001-11-02
Release date:2002-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification, characterization, and crystal structure of Bacillus subtilis nicotinic acid mononucleotide adenylyltransferase.
J.Biol.Chem., 277, 2002
3FXY
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BU of 3fxy by Molmil
Acidic Mammalian Chinase, Catalytic Domain
Descriptor: Acidic mammalian chitinase
Authors:Olland, A.M.
Deposit date:2009-01-21
Release date:2009-03-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Triad of polar residues implicated in pH specificity of acidic mammalian chitinase.
Protein Sci., 18, 2009
3FY1
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BU of 3fy1 by Molmil
The Acidic Mammalian Chitinase catalytic domain in complex with methylallosamidin
Descriptor: 2-acetamido-2-deoxy-6-O-methyl-alpha-D-allopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-allopyranose, ALLOSAMIZOLINE, Acidic mammalian chitinase
Authors:Olland, A.M.
Deposit date:2009-01-21
Release date:2009-03-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Triad of polar residues implicated in pH specificity of acidic mammalian chitinase.
Protein Sci., 18, 2009
2R7B
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BU of 2r7b by Molmil
Crystal Structure of the Phosphoinositide-dependent Kinase-1 (PDK-1)Catalytic Domain bound to a dibenzonaphthyridine inhibitor
Descriptor: 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine, 3-phosphoinositide-dependent protein kinase 1, SULFATE ION
Authors:Olland, A.M.
Deposit date:2007-09-07
Release date:2008-09-09
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of Dibenzo[c,f][2,7]naphthyridines as Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 Inhibitors.
J.Med.Chem., 50, 2007
1ZUC
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BU of 1zuc by Molmil
Progesterone receptor ligand binding domain in complex with the nonsteroidal agonist tanaproget
Descriptor: 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE, Progesterone receptor, SULFATE ION
Authors:Zhang, Z, Olland, A.M, Zhu, Y, Cohen, J, Berrodin, T, Chippari, S, Appavu, C, Li, S, Wilhem, J, Chopra, R, Fensome, A, Zhang, P, Wrobel, J, Unwalla, R.J, Lyttle, C.R, Winneker, R.C.
Deposit date:2005-05-30
Release date:2005-07-05
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Molecular and pharmacological properties of a potent and selective novel nonsteroidal progesterone receptor agonist tanaproget
J.Biol.Chem., 280, 2005
7S76
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BU of 7s76 by Molmil
HBV CAPSID Y132A WITH COMPOUND 10b AT 2.5A RESOLUTION
Descriptor: (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate, Capsid protein
Authors:Olland, A.M, Suto, R.K.
Deposit date:2021-09-15
Release date:2022-05-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The identification of highly efficacious functionalised tetrahydrocyclopenta[ c ]pyrroles as inhibitors of HBV viral replication through modulation of HBV capsid assembly.
Rsc Med Chem, 13, 2022
3LHG
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BU of 3lhg by Molmil
Bace1 in complex with the aminohydantoin Compound 4g
Descriptor: (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M.
Deposit date:2010-01-22
Release date:2010-04-21
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Pyridinyl aminohydantoins as small molecule BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3OOZ
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BU of 3ooz by Molmil
Bace1 in complex with the aminohydantoin Compound 102
Descriptor: (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M.
Deposit date:2010-08-31
Release date:2011-08-31
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and Synthesis of Aminohydantoins as Potent and Selective Human beta-Secretase (BACE1) Inhibitors with Enhanced Brain Permeability
Bioorg.Med.Chem.Lett., 20, 2010
3H9O
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BU of 3h9o by Molmil
Phosphoinositide-dependent protein kinase 1 (PDK-1) in complex with compound 9
Descriptor: 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine, 3-phosphoinositide-dependent protein kinase 1
Authors:Olland, A.M.
Deposit date:2009-04-30
Release date:2009-08-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Benzo[c][2,7]naphthyridines as inhibitors of PDK-1
Bioorg.Med.Chem.Lett., 19, 2009
3IND
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BU of 3ind by Molmil
Bace1 with the aminohydantoin Compound 29
Descriptor: (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.246 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
3INE
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BU of 3ine by Molmil
Bace1 with the aminohydantoin Compound S-34
Descriptor: (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.996 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
3IGB
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BU of 3igb by Molmil
Bace-1 with Compound 3
Descriptor: 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine, Beta-secretase 1
Authors:Olland, A.M.
Deposit date:2009-07-27
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.238 Å)
Cite:Aminoimidazoles as potent and selective human beta-secretase (BACE1) inhibitors
J.Med.Chem., 52, 2009
3INF
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BU of 3inf by Molmil
Bace1 with the aminohydantoin Compound 37
Descriptor: (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.852 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
3IN4
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BU of 3in4 by Molmil
Bace1 with Compound 38
Descriptor: (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M.
Deposit date:2009-08-11
Release date:2010-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem., 18, 2010
3IOP
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BU of 3iop by Molmil
PDK-1 in complex with the inhibitor Compound-8i
Descriptor: 2-(5-{[(2R)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine, 3-phosphoinositide-dependent protein kinase 1
Authors:Olland, A.M.
Deposit date:2009-08-14
Release date:2010-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The identification of 8,9-dimethoxy-5-(2-aminoalkoxy-pyridin-3-yl)-benzo[c][2,7]naphthyridin-4-ylamines as potent inhibitors of 3-phosphoinositide-dependent kinase-1 (PDK-1).
Eur.J.Med.Chem., 45, 2010
3INH
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BU of 3inh by Molmil
Bace1 with the aminohydantoin Compound R-58
Descriptor: (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
3IN3
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BU of 3in3 by Molmil
Bace1 with Compound 30
Descriptor: (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M.
Deposit date:2009-08-11
Release date:2010-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem., 18, 2010
3ION
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BU of 3ion by Molmil
PDK1 in complex with Compound 8h
Descriptor: 2-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine, 3-phosphoinositide-dependent protein kinase 1, SULFATE ION
Authors:Olland, A.M.
Deposit date:2009-08-14
Release date:2010-02-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The identification of 8,9-dimethoxy-5-(2-aminoalkoxy-pyridin-3-yl)-benzo[c][2,7]naphthyridin-4-ylamines as potent inhibitors of 3-phosphoinositide-dependent kinase-1 (PDK-1).
Eur.J.Med.Chem., 45, 2010
3L38
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BU of 3l38 by Molmil
Bace1 in complex with the aminopyridine Compound 44
Descriptor: 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-12-16
Release date:2010-04-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3L3A
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BU of 3l3a by Molmil
Bace-1 with the aminopyridine Compound 32
Descriptor: 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-12-16
Release date:2010-04-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.362 Å)
Cite:Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
7UE9
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BU of 7ue9 by Molmil
Structure of anti-C3d Fab(3d8b) in complex with C3d
Descriptor: Complement C3dg fragment, Fab heavy chain, Fab light chain, ...
Authors:Olland, A.M, White, A, Suto, R.K.
Deposit date:2022-03-21
Release date:2022-06-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Development and Optimization of Bifunctional Fusion Proteins to Locally Modulate Complement Activation in Diseased Tissue.
Front Immunol, 13, 2022
2ZE1
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BU of 2ze1 by Molmil
X-ray structure of Bace-1 in complex with compound 6g
Descriptor: 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide, Beta-secretase 1
Authors:Chopra, R, Olland, A.
Deposit date:2007-12-05
Release date:2008-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Bioorg.Med.Chem.Lett., 18, 2008
2ZDZ
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BU of 2zdz by Molmil
X-ray structure of Bace-1 in complex with compound 3.b.10
Descriptor: Beta-secretase 1, N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide
Authors:Chopra, R, Olland, A.
Deposit date:2007-12-04
Release date:2008-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Bioorg.Med.Chem.Lett., 18, 2008

 

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