1C5Z
 
 | | STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | | Descriptor: | BENZAMIDINE, CITRATE ANION, PROTEIN (UROKINASE-TYPE PLASMINOGEN ACTIVATOR) | | Authors: | Katz, B.A, Mackman, R, Luong, C, Radika, K, Martelli, A, Sprengeler, P.A, Wang, J, Chan, H, Wong, L. | | Deposit date: | 1999-12-22 | | Release date: | 2000-12-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator.
Chem.Biol., 7, 2000
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1O5E
 | | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | | Descriptor: | 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOXAMIDINE, Serine protease hepsin | | Authors: | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | | Deposit date: | 2003-09-09 | | Release date: | 2004-09-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA).
J.Mol.Biol., 344, 2004
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1O5D
 | | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE, Coagulation factor VII, Tissue factor | | Authors: | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | | Deposit date: | 2003-09-09 | | Release date: | 2004-09-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA).
J.Mol.Biol., 344, 2004
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1O5A
 | | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | | Descriptor: | 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL-2-OLATE, CITRIC ACID, Urokinase-type plasminogen activator | | Authors: | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | | Deposit date: | 2003-09-09 | | Release date: | 2004-09-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA)
J.Mol.Biol., 344, 2004
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1O5F
 | | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE, Serine protease hepsin | | Authors: | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | | Deposit date: | 2003-09-09 | | Release date: | 2004-09-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA).
J.Mol.Biol., 344, 2004
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1O5C
 | | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE, CITRIC ACID, Urokinase-type plasminogen activator | | Authors: | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | | Deposit date: | 2003-09-09 | | Release date: | 2004-09-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA)
J.Mol.Biol., 344, 2004
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1O5B
 | | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | | Descriptor: | 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE, CITRIC ACID, Urokinase-type plasminogen activator | | Authors: | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | | Deposit date: | 2003-09-09 | | Release date: | 2004-09-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA)
J.Mol.Biol., 344, 2004
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1O5G
 | | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE, CALCIUM ION, Hirudin IIIB', ... | | Authors: | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | | Deposit date: | 2003-09-09 | | Release date: | 2004-09-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA).
J.Mol.Biol., 344, 2004
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1P57
 | | Extracellular domain of human hepsin | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE, Serine protease hepsin | | Authors: | Somoza, J.R, Ho, J.D, Luong, C, Sprengeler, P.A, Mortara, K, Shrader, W.D, Sperandio, D, Chan, H, McGrath, M.E, Katz, B.A. | | Deposit date: | 2003-04-25 | | Release date: | 2004-01-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The Structure of the Extracellular Region of Human Hepsin Reveals a Serine Protease Domain and a Novel Scavenger Receptor Cysteine-Rich (SRCR) Domain
Structure, 11, 2003
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5K08
 | | RecA mini intein-Zeise's salt complex | | Descriptor: | 3,3',3''-phosphanetriyltripropanoic acid, RecA mini intein, SULFATE ION, ... | | Authors: | Li, Z, Li, H.M. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | Structural insights into protein splicing inhibition by platinum therapeutics as potential anti-microbials
To be published
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5I0A
 | | RecA mini intein in complex with cisplatin | | Descriptor: | 3,3',3''-phosphanetriyltripropanoic acid, Cisplatin, Intein, ... | | Authors: | Li, Z, Zhang, J, Li, H.M. | | Deposit date: | 2016-02-03 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural insights into protein splicing inhibition by platinum therapeutics as potential anti-microbials
To be published
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3UW4
 | | Crystal structure of cIAP1 BIR3 bound to GDC0152 | | Descriptor: | Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 4, GDC0152, ... | | Authors: | Maurer, B, Hymowitz, S. | | Deposit date: | 2011-11-30 | | Release date: | 2012-02-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152).
J.Med.Chem., 55, 2012
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3UW5
 | | Crystal structure of the BIR domain of MLIAP bound to GDC0152 | | Descriptor: | Baculoviral IAP repeat-containing protein 7, Baculoviral IAP repeat-containing protein 4, GDC-0152, ... | | Authors: | Maurer, B, Hymowitz, S.G. | | Deposit date: | 2011-11-30 | | Release date: | 2012-02-22 | | Last modified: | 2017-08-02 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152).
J.Med.Chem., 55, 2012
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6MD7
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6MDB
 | | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-pyrimidinone 5 | | Descriptor: | 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Fodor, M, Stams, T. | | Deposit date: | 2018-09-04 | | Release date: | 2019-02-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | 6-Amino-3-methylpyrimidinones as Potent, Selective, and Orally Efficacious SHP2 Inhibitors.
J. Med. Chem., 62, 2019
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5GSA
 | | EED in complex with an allosteric PRC2 inhibitor | | Descriptor: | Histone-lysine N-methyltransferase EZH2, N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, Polycomb protein EED | | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | | Deposit date: | 2016-08-15 | | Release date: | 2017-02-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of
Nat. Chem. Biol., 13, 2017
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6MD9
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6MDA
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6MDD
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6MDC
 | | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-pyrimidinone 1 SHP389 | | Descriptor: | 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Fodor, M, Stams, T. | | Deposit date: | 2018-09-04 | | Release date: | 2019-02-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.
J. Med. Chem., 62, 2019
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4AIP
 | | The FrpB iron transporter from Neisseria meningitidis (F3-3 variant) | | Descriptor: | 3,6,9,12,15-PENTAOXATRICOSAN-1-OL, FE-REGULATED PROTEIN B, GLUTAMIC ACID | | Authors: | Saleem, M, Prince, S.M, Derrick, J.P. | | Deposit date: | 2012-02-11 | | Release date: | 2013-01-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Use of a Molecular Decoy to Segregate Transport from Antigenicity in the Frpb Iron Transporter from Neisseria Meningitidis
Plos One, 8, 2013
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4AIQ
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4ZGE
 | | Double Mutant H80W/H81W of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 | | Descriptor: | FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit | | Authors: | Wu, R, Martinez, S, Holz, R, Liu, D. | | Deposit date: | 2015-04-22 | | Release date: | 2015-07-01 | | Last modified: | 2015-07-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.
J.Biol.Inorg.Chem., 20, 2015
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4ZGJ
 | | Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 | | Descriptor: | FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit | | Authors: | Wu, R, Martinez, S, Holz, R, Liu, D. | | Deposit date: | 2015-04-23 | | Release date: | 2015-07-01 | | Last modified: | 2015-07-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.
J.Biol.Inorg.Chem., 20, 2015
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4ZGD
 | | Mutant R157A of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 | | Descriptor: | FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit | | Authors: | Wu, R, Martinez, S, Holz, R, Liu, D. | | Deposit date: | 2015-04-22 | | Release date: | 2015-07-01 | | Last modified: | 2015-07-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.
J.Biol.Inorg.Chem., 20, 2015
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