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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
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
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
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
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
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
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:2024-03-06
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:2024-03-06
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
2AJL
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BU of 2ajl by Molmil
X-ray Structure of Novel Biaryl-Based Dipeptidyl peptidase IV inhibitor
Descriptor: 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4
Authors:Qiao, L, Baumann, C.A, Crysler, C.S, Ninan, N.S, Abad, M.C, Spurlino, J.C, DesJarlais, R.L, Kervinen, J, Neeper, M.P, Bayoumy, S.S.
Deposit date:2005-08-02
Release date:2005-11-08
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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
1MNC
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BU of 1mnc by Molmil
STRUCTURE OF HUMAN NEUTROPHIL COLLAGENASE REVEALS LARGE S1' SPECIFICITY POCKET
Descriptor: CALCIUM ION, METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID, NEUTROPHIL COLLAGENASE, ...
Authors:Stams, T, Spurlino, J.C, Smith, D.L, Rubin, B.
Deposit date:1994-01-12
Release date:1995-02-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of human neutrophil collagenase reveals large S1' specificity pocket.
Nat.Struct.Biol., 1, 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
1OMP
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BU of 1omp by Molmil
CRYSTALLOGRAPHIC EVIDENCE OF A LARGE LIGAND-INDUCED HINGE-TWIST MOTION BETWEEN THE TWO DOMAINS OF THE MALTODEXTRIN-BINDING PROTEIN INVOLVED IN ACTIVE TRANSPORT AND CHEMOTAXIS
Descriptor: D-MALTODEXTRIN BINDING PROTEIN
Authors:Sharff, A.J, Quiocho, F.A.
Deposit date:1992-09-14
Release date:1994-01-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic evidence of a large ligand-induced hinge-twist motion between the two domains of the maltodextrin binding protein involved in active transport and chemotaxis.
Biochemistry, 31, 1992
1DMB
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BU of 1dmb by Molmil
REFINED 1.8 ANGSTROMS STRUCTURE REVEALS THE MECHANISM OF BINDING OF A CYCLIC SUGAR, BETA-CYCLODEXTRIN, TO THE MALTODEXTRIN BINDING PROTEIN
Descriptor: Cycloheptakis-(1-4)-(alpha-D-glucopyranose), D-MALTODEXTRIN BINDING PROTEIN
Authors:Sharff, A.J, Quiocho, F.A.
Deposit date:1993-06-10
Release date:1993-10-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Refined 1.8-A structure reveals the mode of binding of beta-cyclodextrin to the maltodextrin binding protein.
Biochemistry, 32, 1993
1MDQ
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BU of 1mdq by Molmil
REFINED STRUCTURES OF TWO INSERTION(SLASH)DELETION MUTANTS PROBE FUNCTION OF THE MALTODEXTRIN BINDING PROTEIN
Descriptor: MALTODEXTRIN BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Sharff, A.J, Quiocho, F.A.
Deposit date:1994-08-10
Release date:1994-11-01
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Refined structures of two insertion/deletion mutants probe function of the maltodextrin binding protein.
J.Mol.Biol., 246, 1995
7V12
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BU of 7v12 by Molmil
Factor XIa in Complex with Compound 2f
Descriptor: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Spurlino, J, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.631 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V0Z
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BU of 7v0z by Molmil
Factor XIa in Complex with Compound 2a
Descriptor: Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
Authors:Shaffer, P.L, Spurlino, J, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V10
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BU of 7v10 by Molmil
Factor XIa in Complex with Compound 2d
Descriptor: CITRIC ACID, Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
Authors:Shaffer, P.L, Spurlino, J, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
2I0Y
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BU of 2i0y by Molmil
cFMS tyrosine kinase (FGF KID) in complex with an arylamide inhibitor
Descriptor: 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE, cFMS Tyrosine Kinase
Authors:Schubert, C, Schalk-Hihi, C.
Deposit date:2006-08-11
Release date:2006-11-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of the tyrosine kinase domain of colony-stimulating factor-1 receptor (cFMS) in complex with two inhibitors.
J.Biol.Chem., 282, 2007
2I1M
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BU of 2i1m by Molmil
cFMS tyrosine kinase (tie2 KID) in complex with an arylamide inhibitor
Descriptor: 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE, Macrophage colony-stimulating factor 1 receptor
Authors:Schubert, C, Schalk-Hihi, C.
Deposit date:2006-08-14
Release date:2006-11-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of the tyrosine kinase domain of colony-stimulating factor-1 receptor (cFMS) in complex with two inhibitors.
J.Biol.Chem., 282, 2007
2I0V
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BU of 2i0v by Molmil
c-FMS tyrosine kinase in complex with a quinolone inhibitor
Descriptor: 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE, SULFATE ION, cFMS tyrosine kinase
Authors:Schubert, C, Schalk-Hihi, C.
Deposit date:2006-08-11
Release date:2006-11-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the tyrosine kinase domain of colony-stimulating factor-1 receptor (cFMS) in complex with two inhibitors.
J.Biol.Chem., 282, 2007
7V17
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BU of 7v17 by Molmil
Factor XIa in Complex with Compound 2k
Descriptor: 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Milligan, C.M, Cedervall, P.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.522 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022

 

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