6NAD
 
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6VSW
 | | Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORgt | | Descriptor: | 5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide, RAR-related orphan receptor C | | Authors: | Spurlino, J, Milligan, C. | | Deposit date: | 2020-02-12 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.202 Å) | | Cite: | Optimization and biological evaluation of thiazole-bis-amide inverse agonists of ROR gamma t.
Bioorg.Med.Chem.Lett., 30, 2020
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6CVH
 | | Identification and biological evaluation of thiazole-based inverse agonists of RORgt | | Descriptor: | Nuclear receptor ROR-gamma, trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid | | Authors: | Spurlino, J, Milligan, C. | | Deposit date: | 2018-03-28 | | Release date: | 2018-04-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Identification and biological evaluation of thiazole-based inverse agonists of ROR gamma t.
Bioorg. Med. Chem. Lett., 28, 2018
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1T4V
 | | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | | Descriptor: | Hirudin IIIA, N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE, Prothrombin | | Authors: | Spurlino, J. | | Deposit date: | 2004-04-30 | | Release date: | 2005-03-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
BIOORG.MED.CHEM.LETT., 14, 2004
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1T4U
 | | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | | Descriptor: | 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER, Hirudin IIIA, Prothrombin | | Authors: | Spurlino, J. | | Deposit date: | 2004-04-30 | | Release date: | 2005-03-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
BIOORG.MED.CHEM.LETT., 14, 2004
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2RDL
 | | Hamster Chymase 2 | | Descriptor: | Chymase 2, METHOXYSUCCINYL-ALA-ALA-PRO-ALA-CHLOROMETHYLKETONE INHIBITOR, SULFATE ION | | Authors: | Spurlino, J, Abad, M, Kervinen, J. | | Deposit date: | 2007-09-24 | | Release date: | 2007-10-30 | | Last modified: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for elastolytic substrate specificity in rodent alpha-chymases.
J.Biol.Chem., 283, 2008
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5UFR
 | | Structure of RORgt bound to | | Descriptor: | (S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol, Nuclear receptor ROR-gamma | | Authors: | Spurlino, J, Abad, M. | | Deposit date: | 2017-01-05 | | Release date: | 2017-04-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.068 Å) | | Cite: | Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.
Bioorg. Med. Chem. Lett., 27, 2017
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5UFO
 | | Structure of RORgt bound to | | Descriptor: | (S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol, Nuclear receptor ROR-gamma | | Authors: | Spurlino, J. | | Deposit date: | 2017-01-05 | | Release date: | 2017-04-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.802 Å) | | Cite: | Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.
Bioorg. Med. Chem. Lett., 27, 2017
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5UHI
 | | Structure of RORgt bound to | | Descriptor: | (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol, Nuclear receptor ROR-gamma | | Authors: | Spurlino, J, Abad, M. | | Deposit date: | 2017-01-11 | | Release date: | 2017-04-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.198 Å) | | Cite: | Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.
Bioorg. Med. Chem. Lett., 27, 2017
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5W4R
 | | Structure of RORgt bound to a tertiary alcohol | | Descriptor: | 1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one, Nuclear receptor ROR-gamma | | Authors: | Spurlino, J. | | Deposit date: | 2017-06-12 | | Release date: | 2017-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.002 Å) | | Cite: | 6-Substituted quinolines as ROR gamma t inverse agonists.
Bioorg. Med. Chem. Lett., 27, 2017
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5W4V
 | | Structure of RORgt bound to a tertiary alcohol | | Descriptor: | (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol, Nuclear receptor ROR-gamma | | Authors: | Spurlino, J, Hars, U. | | Deposit date: | 2017-06-13 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | 6-Substituted quinolines as ROR gamma t inverse agonists.
Bioorg. Med. Chem. Lett., 27, 2017
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2R2M
 | | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors | | Descriptor: | Hirudin-3A, N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ... | | Authors: | Spurlino, J. | | Deposit date: | 2007-08-27 | | Release date: | 2008-08-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors
Bioorg.Med.Chem.Lett., 17, 2007
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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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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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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: | 2023-09-06 | | 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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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: | 2019-12-25 | | 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: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Crystal structure anti-RSV Fab B21m
To be Published
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3U6A
 | | 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
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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: | 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
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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: | 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
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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: | 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
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2P7G
 | | X-ray Structure of Estrogen Related Receptor g in complex with Bisphenol A. | | Descriptor: | 4,4'-PROPANE-2,2-DIYLDIPHENOL, Estrogen-related receptor gamma, SODIUM ION | | Authors: | Abad, M.C. | | Deposit date: | 2007-03-20 | | Release date: | 2008-02-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural determination of estrogen-related receptor gamma in the presence of phenol derivative compounds.
J.Steroid Biochem.Mol.Biol., 108, 2008
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2P7A
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2P7Z
 | | Estrogen Related Receptor Gamma in complex with 4-hydroxy-tamoxifen | | Descriptor: | 4-HYDROXYTAMOXIFEN, Estrogen-related receptor gamma | | Authors: | Abad, M.C. | | Deposit date: | 2007-03-21 | | Release date: | 2008-02-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural determination of estrogen-related receptor gamma in the presence of phenol derivative compounds.
J.Steroid Biochem.Mol.Biol., 108, 2008
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