2AJL
 
 | | 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: | 2024-12-25 | | 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
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5UE4
 | | proMMP-9desFnII complexed to JNJ0966 INHIBITOR | | Descriptor: | CALCIUM ION, Matrix metalloproteinase-9, SULFATE ION, ... | | Authors: | Alexander, R.S, Spurlino, J, Milligan, C. | | Deposit date: | 2016-12-29 | | Release date: | 2017-09-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation.
J. Biol. Chem., 292, 2017
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1MNC
 | | 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
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7V12
 | | 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: | 2024-10-16 | | 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
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7V0Z
 | | 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: | 2024-11-13 | | 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
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7V10
 | | 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: | 2024-10-16 | | 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
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3QQ9
 | | Crystal structure of FAB fragment of anti-human RSV (RESPIRATORY SYNCYTIAL VIRUS) F Protein MAB 101F | | Descriptor: | 101F HEAVY CHAIN, 101F LIGHT CHAIN, SULFATE ION | | Authors: | Luo, J, Tsui, P, Spurlino, J, Lewansowski, F, Heavner, G.A, Del Vecchio, F. | | Deposit date: | 2011-02-15 | | Release date: | 2011-08-10 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal Structure of Fab 101F
To be Published
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3QRG
 | | Crystal structure of antiRSVF Fab B21m | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Fab heavy chain Fd fragment, Fab light chain, ... | | Authors: | Luo, J, Tsui, P, Lewandowski, F, Spurlino, J, Vecchio, F.D. | | Deposit date: | 2011-02-17 | | Release date: | 2011-08-10 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Crystal structure anti-RSV Fab B21m
To be Published
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5UE3
 | | proMMP-9desFnII | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Matrix metalloproteinase-9, ... | | Authors: | Alexander, R.S, Spurlino, J, Milligan, C. | | Deposit date: | 2016-12-29 | | Release date: | 2017-09-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation.
J. Biol. Chem., 292, 2017
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1QBV
 | | 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: | 2024-11-20 | | 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
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3N7O
 | | X-ray structure of human chymase in complex with small molecule inhibitor. | | Descriptor: | (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chymase, ... | | Authors: | Abad, M.C, Kervinen, J, Crysler, C, Bayoumy, S, Spurlino, J, Deckman, I, Greco, M.N, Maryanoff, B.E, Degaravilla, L. | | Deposit date: | 2010-05-27 | | Release date: | 2010-07-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potency variation of small-molecule chymase inhibitors across species.
Biochem. Pharmacol., 80, 2010
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3NBW
 | | 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
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3NC2
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3NC9
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3NCA
 | | 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
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