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PDB: 27 results
2LL5
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BU of 2ll5 by Molmil
Cyclo-TC1 Trp-cage
Descriptor: Cyclo-TC1
Authors:Lin, J.C, Scian, M, Andersen, N.H.
Deposit date:2011-10-26
Release date:2012-07-18
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Crystal and NMR structures of a Trp-cage mini-protein benchmark for computational fold prediction.
Proc.Natl.Acad.Sci.USA, 109, 2012
3C27
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BU of 3c27 by Molmil
Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors
Descriptor: Hirudin-3A, N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ...
Authors:Spurlino, J.C, McMillan, M, Lewandowski, F, Milligan, C.
Deposit date:2008-01-24
Release date:2009-02-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.182 Å)
Cite:Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors
To be Published
3MBP
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BU of 3mbp by Molmil
MALTODEXTRIN-BINDING PROTEIN WITH BOUND MALTOTRIOSE
Descriptor: MALTODEXTRIN-BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Spurlino, J.C, Quiocho, F.A.
Deposit date:1997-06-25
Release date:1997-12-24
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Extensive features of tight oligosaccharide binding revealed in high-resolution structures of the maltodextrin transport/chemosensory receptor.
Structure, 5, 1997
3LDX
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BU of 3ldx by Molmil
Discovery and Clinical Evaluation of RWJ-671818, a Thrombin Inhibitor with an Oxyguanidine P1 Motif
Descriptor: Hirudin variant-1, N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide, Thrombin heavy chain, ...
Authors:Spurlino, J.C.
Deposit date:2010-01-13
Release date:2011-08-10
Last modified:2017-07-19
Method:X-RAY DIFFRACTION (2.246 Å)
Cite:Discovery and Clinical Evaluation of RWJ-671818, a Thrombin Inhibitor with an Oxyguanidine P1 Motif
To be Published
1ANF
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BU of 1anf by Molmil
MALTODEXTRIN BINDING PROTEIN WITH BOUND MALTOSE
Descriptor: MALTODEXTRIN-BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Spurlino, J.C, Quiocho, F.A.
Deposit date:1997-06-25
Release date:1997-12-24
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Extensive features of tight oligosaccharide binding revealed in high-resolution structures of the maltodextrin transport/chemosensory receptor.
Structure, 5, 1997
4MBP
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BU of 4mbp by Molmil
MALTODEXTRIN BINDING PROTEIN WITH BOUND MALTETROSE
Descriptor: MALTODEXTRIN BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Spurlino, J.C, Quiocho, F.A.
Deposit date:1997-08-17
Release date:1998-02-25
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Extensive features of tight oligosaccharide binding revealed in high-resolution structures of the maltodextrin transport/chemosensory receptor.
Structure, 5, 1997
2ZEB
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BU of 2zeb by Molmil
Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase
Descriptor: 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine, Tryptase beta 2
Authors:Spurlino, J.C, Lewandowski, F, Milligan, C.
Deposit date:2007-12-08
Release date:2008-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
2ZA5
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BU of 2za5 by Molmil
Crystal Structure of human tryptase with potent non-peptide inhibitor
Descriptor: (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone, Tryptase beta 2
Authors:Spurlino, J.C, Barnakov, S.A, Lewandowski, F, Milligan, C.
Deposit date:2007-10-02
Release date:2008-02-26
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
2ZEC
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BU of 2zec by Molmil
Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase
Descriptor: 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine, Tryptase beta 2
Authors:Spurlino, J.C, Lewandowski, F, Milligan, C.
Deposit date:2007-12-08
Release date:2008-12-09
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.059 Å)
Cite:Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
1HFC
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BU of 1hfc by Molmil
1.56 ANGSTROM STRUCTURE OF MATURE TRUNCATED HUMAN FIBROBLAST COLLAGENASE
Descriptor: CALCIUM ION, FIBROBLAST COLLAGENASE, METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID, ...
Authors:Spurlino, J.C, Smith, D.L.
Deposit date:1994-09-13
Release date:1995-01-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:1.56 A structure of mature truncated human fibroblast collagenase.
Proteins, 19, 1994
3U6A
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BU of 3u6a by Molmil
Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors
Descriptor: Beta-secretase 1, N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide, SULFATE ION
Authors:Spurlino, J.C, Alexander, R.S.
Deposit date:2011-10-12
Release date:2011-11-09
Last modified:2013-09-04
Method:X-RAY DIFFRACTION (2.199 Å)
Cite:Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
1HWQ
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BU of 1hwq by Molmil
SOLUTION STRUCTURE OF THE VS RIBOZYME SUBSTRATE STEM-LOOP
Descriptor: VS RIBOZYME SUBSTRATE RNA
Authors:Flinders, J.C, Dieckmann, T.
Deposit date:2001-01-09
Release date:2001-05-16
Last modified:2022-02-23
Method:SOLUTION NMR
Cite:A pH controlled conformational switch in the cleavage site of the VS ribozyme substrate RNA.
J.Mol.Biol., 308, 2001
7K7L
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BU of 7k7l by Molmil
Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Descriptor: 3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Spurlino, J.C, Milligan, C.
Deposit date:2020-09-23
Release date:2020-10-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.539 Å)
Cite:Hit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor.
Bioorg.Med.Chem.Lett., 30, 2020
7K7Z
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BU of 7k7z by Molmil
Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Descriptor: 3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Spurlino, J.C, Milligan, C.
Deposit date:2020-09-24
Release date:2020-10-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.606087 Å)
Cite:Hit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor.
Bioorg.Med.Chem.Lett., 30, 2020
2QDF
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BU of 2qdf by Molmil
Structure of N-terminal domain of E. Coli YaeT
Descriptor: MAGNESIUM ION, Outer membrane protein assembly factor yaeT
Authors:Kim, S, Malinverni, J.C, Sliz, P, Silhavy, T.J, Harrison, S.C, Kahne, D.
Deposit date:2007-06-20
Release date:2007-09-04
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure and function of an essential component of the outer membrane protein assembly machine.
Science, 317, 2007
2QCZ
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BU of 2qcz by Molmil
Structure of N-terminal domain of E. Coli YaeT
Descriptor: Outer membrane protein assembly factor yaeT
Authors:Kim, S, Malinverni, J.C, Sliz, P, Silhavy, T.J, Harrison, S.C, Kahne, D.
Deposit date:2007-06-20
Release date:2007-08-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure and function of an essential component of the outer membrane protein assembly machine.
Science, 317, 2007
3NBW
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BU of 3nbw by Molmil
X-ray structure of ketohexokinase in complex with a pyrazole compound
Descriptor: 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile, GLYCEROL, Ketohexokinase, ...
Authors:Abad, M.C, Gibbs, A.C, Spurlino, J.C.
Deposit date:2010-06-04
Release date:2010-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.341 Å)
Cite:Electron density guided fragment-based lead discovery of ketohexokinase inhibitors.
J.Med.Chem., 53, 2010
3NC2
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BU of 3nc2 by Molmil
X-ray structure of ketohexokinase with a quinazoline
Descriptor: Ketohexokinase, SULFATE ION, quinazoline
Authors:Abad, M.C, Gibbs, A.C, Spurlino, J.C.
Deposit date:2010-06-04
Release date:2010-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Electron density guided fragment-based lead discovery of ketohexokinase inhibitors.
J.Med.Chem., 53, 2010
3NC9
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BU of 3nc9 by Molmil
X-ray structure of ketohexokinase complexed with an indazole compound
Descriptor: Ketohexokinase, N-[3-(methylsulfanyl)-1-phenyl-1H-indazol-6-yl]piperidine-4-carboxamide, SULFATE ION
Authors:Abad, M.C, Gibbs, A.C, Spurlino, J.C.
Deposit date:2010-06-04
Release date:2010-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Electron density guided fragment-based lead discovery of ketohexokinase inhibitors.
J.Med.Chem., 53, 2010
3NCA
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BU of 3nca by Molmil
X-ray structure of ketohexokinase in complex with a thieno pyridinol compound
Descriptor: Ketohexokinase, SULFATE ION, thieno[3,2-b]pyridin-7-ol
Authors:Abad, M.C, Gibbs, A.C, Spurlino, J.C.
Deposit date:2010-06-04
Release date:2010-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.602 Å)
Cite:Electron density guided fragment-based lead discovery of ketohexokinase inhibitors.
J.Med.Chem., 53, 2010
3DWA
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BU of 3dwa by Molmil
Crystal structure of the B-subunit of the AB5 toxin from E. coli
Descriptor: PENTAETHYLENE GLYCOL, Subtilase cytotoxin, subunit B
Authors:Byres, E, Paton, A.W, Paton, J.C, Lofling, J.C, Smith, D.F, Wilce, M.C.J, Talbot, U.M, Chong, D.C, Yu, H, Huang, S, Chen, X, Varki, N.M, Varki, A, Rossjohn, J, Beddoe, T.
Deposit date:2008-07-22
Release date:2008-11-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.084 Å)
Cite:Incorporation of a non-human glycan mediates human susceptibility to a bacterial toxin
Nature, 456, 2008
3DWP
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BU of 3dwp by Molmil
Crystal structure of the B-subunit of the AB5 toxin from E. Coli with Neu5Gc
Descriptor: N-glycolyl-alpha-neuraminic acid, PENTAETHYLENE GLYCOL, Subtilase cytotoxin, ...
Authors:Byres, E, Paton, A.W, Paton, J.C, Lofling, J.C, Smith, D.F, Wilce, M.C.J, Talbot, U.M, Chong, D.C, Yu, H, Huang, S, Chen, X, Varki, N.M, Varki, A, Rossjohn, J, Beddoe, T.
Deposit date:2008-07-22
Release date:2008-11-04
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Incorporation of a non-human glycan mediates human susceptibility to a bacterial toxin
Nature, 456, 2008
3DWQ
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BU of 3dwq by Molmil
Crystal structure of the A-subunit of the AB5 toxin from E. coli with Neu5Gc-2,3Gal-1,3GlcNAc
Descriptor: AZIDE ION, N-PROPANOL, N-glycolyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose, ...
Authors:Byres, E, Paton, A.W, Paton, J.C, Lofling, J.C, Smith, D.F, Wilce, M.C.J, Talbot, U.M, Chong, D.C, Yu, H, Huang, S, Chen, X, Varki, N.M, Varki, A, Rossjohn, J, Beddoe, T.
Deposit date:2008-07-22
Release date:2008-11-04
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Incorporation of a non-human glycan mediates human susceptibility to a bacterial toxin
Nature, 456, 2008
1QBV
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BU of 1qbv by Molmil
CRYSTAL STRUCTURE OF THROMBIN COMPLEXED WITH AN GUANIDINE-MIMETIC INHIBITOR
Descriptor: Hirudin, THROMBIN (HEAVY CHAIN), THROMBIN (LIGHT CHAIN), ...
Authors:Bone, R, Lu, T, Illig, C.R, Soll, R.M, Spurlino, J.C.
Deposit date:1999-04-27
Release date:1999-10-27
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural analysis of thrombin complexed with potent inhibitors incorporating a phenyl group as a peptide mimetic and aminopyridines as guanidine substitutes.
J.Med.Chem., 41, 1998
1IVT
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BU of 1ivt by Molmil
NMR structures of the C-terminal globular domain of human lamin A/C
Descriptor: Lamin A/C
Authors:Krimm, I, Ostlund, C, Gilquin, B, Couprie, J, Hossenlopp, P, Mornon, J.P, Bonn, G, Courvalin, J.C, Worman, H.J, Zinn-Justin, S.
Deposit date:2002-03-29
Release date:2002-08-21
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:The Ig-like structure of the C-terminal domain of lamin A/C, mutated in muscular dystrophies, cardiomyopathy, and partial lipodystrophy.
Structure, 10, 2002

 

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