4I06
 
 | | Crystal structure of human Arginase-2 complexed with inhibitor 14 | | Descriptor: | Arginase-2, mitochondrial, BENZAMIDINE, ... | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | | Deposit date: | 2012-11-16 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury.
J.Med.Chem., 56, 2013
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2C8N
 | | The Structure of a family 51 arabinofuranosidase, Araf51, from Clostridium thermocellum in complex with 1,3-linked arabinoside of xylobiose. | | Descriptor: | 1,2-ETHANEDIOL, ALPHA-L-ARABINOFURANOSIDASE, alpha-L-arabinofuranose-(1-3)-alpha-D-xylopyranose | | Authors: | Taylor, E.J, Smith, N.L, Turkenburg, J.P, D'Souza, S, Gilbert, H.J, Davies, G.J. | | Deposit date: | 2005-12-06 | | Release date: | 2005-12-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural Insight Into the Ligand Specificity of a Thermostable Family 51 Arabinofuranosidase, Araf51, from Clostridium Thermocellum.
Biochem.J., 395, 2006
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4ITN
 | | Crystal structure of "compact P-loop" LpxK from Aquifex aeolicus in complex with chloride at 2.2 angstrom resolution | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, GLYCEROL, ... | | Authors: | Emptage, R.P, Pemble IV, C.W, York, J.D, Raetz, C.R.H, Zhou, P. | | Deposit date: | 2013-01-18 | | Release date: | 2013-04-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1912 Å) | | Cite: | Mechanistic Characterization of the Tetraacyldisaccharide-1-phosphate 4'-Kinase LpxK Involved in Lipid A Biosynthesis.
Biochemistry, 52, 2013
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4ITM
 | | Crystal structure of "apo" form LpxK from Aquifex aeolicus in complex with ATP at 2.2 angstrom resolution | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Emptage, R.P, Pemble IV, C.W, York, J.D, Raetz, C.R.H, Zhou, P. | | Deposit date: | 2013-01-18 | | Release date: | 2013-04-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1994 Å) | | Cite: | Mechanistic Characterization of the Tetraacyldisaccharide-1-phosphate 4'-Kinase LpxK Involved in Lipid A Biosynthesis.
Biochemistry, 52, 2013
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4ECF
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7LDZ
 | | HIV-1 Protease WT (NL4-3) in Complex with GRL-98065 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.861 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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2YRF
 | | Crystal structure of 5-methylthioribose 1-phosphate isomerase from Bacillus subtilis complexed with sulfate ion | | Descriptor: | Methylthioribose-1-phosphate isomerase, SULFATE ION | | Authors: | Tamura, H, Inoue, T, Kai, Y, Matsumura, H. | | Deposit date: | 2007-04-02 | | Release date: | 2008-01-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of 5-methylthioribose 1-phosphate isomerase product complex from Bacillus subtilis: Implications for catalytic mechanism
Protein Sci., 17, 2008
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3HBK
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1LBF
 | | CRYSTAL STRUCTURE OF INDOLE-3-GLYCEROL PHOSPHATE SYNTASE (IGPS)WITH REDUCED 1-(O-CABOXYPHENYLAMINO)-1-DEOXYRIBULOSE 5-PHOSPHATE (RCDRP) | | Descriptor: | 1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHATE, INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE | | Authors: | Hennig, M, Darimont, B, Kirschner, K, Jansonius, J.N. | | Deposit date: | 2002-04-03 | | Release date: | 2002-06-12 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The catalytic mechanism of indole-3-glycerol phosphate synthase: crystal structures of complexes of the enzyme from Sulfolobus solfataricus with substrate analogue, substrate, and product.
J.Mol.Biol., 319, 2002
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4A9K
 | | BROMODOMAIN OF HUMAN CREBBP WITH N-(4-hydroxyphenyl)acetamide | | Descriptor: | 1,2-ETHANEDIOL, CREB-BINDING PROTEIN, N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL), ... | | Authors: | Chung, C.W, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012
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1OKZ
 | | Structure of human PDK1 kinase domain in complex with UCN-01 | | Descriptor: | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1, 7-HYDROXYSTAUROSPORINE, GLYCEROL, ... | | Authors: | Komander, D, Kular, G.S, Alessi, D.R, Van Aalten, D.M.F. | | Deposit date: | 2003-08-01 | | Release date: | 2004-07-29 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Structural Basis for Ucn-01 (7-Hydroxystaurosporine) Specificity and Pdk1 (3-Phosphoinositide-Dependent Protein Kinase-1) Inhibition
Biochem.J., 375, 2003
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4AA5
 | | P38ALPHA MAP KINASE BOUND TO CMPD 33 | | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-CYCLOPROPYL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]BENZAMIDE | | Authors: | Gerhardt, S, Hargreaves, D. | | Deposit date: | 2011-11-30 | | Release date: | 2012-05-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | The Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoquinazolin-3(4H)-Yl]Benzamide (Azd6703), a Clinical P38Alpha Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
Bioorg.Med.Chem.Lett., 22, 2012
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4MU9
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1OKY
 | | Structure of human PDK1 kinase domain in complex with staurosporine | | Descriptor: | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1, GLYCEROL, STAUROSPORINE, ... | | Authors: | Komander, D, Kular, G.S, Alessi, D.R, Van Aalten, D.M.F. | | Deposit date: | 2003-08-01 | | Release date: | 2004-07-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Basis for Ucn-01 (7-Hydroxystaurosporine) Specificity and Pdk1 (3-Phosphoinositide-Dependent Protein Kinase-1) Inhibition
Biochem.J., 375, 2003
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1KRM
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3CSV
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6B30
 | | Structure of RORgt in complex with a novel inverse agonist 1 | | Descriptor: | N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide, Nuclear receptor ROR-gamma | | Authors: | Skene, R.J, Hoffman, I. | | Deposit date: | 2017-09-20 | | Release date: | 2018-01-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of orally efficacious ROR gamma t inverse agonists, part 1: Identification of novel phenylglycinamides as lead scaffolds.
Bioorg. Med. Chem., 26, 2018
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3VBX
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1KMQ
 | | Crystal Structure of a Constitutively Activated RhoA Mutant (Q63L) | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Longenecker, K, Read, P, Lin, S.-K, Somlyo, A.P, Nakamoto, R.K, Derewenda, Z.S. | | Deposit date: | 2001-12-17 | | Release date: | 2003-05-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure of a constitutively activated RhoA mutant (Q63L) at 1.55 A resolution.
Acta Crystallogr.,Sect.D, 59, 2003
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4JM1
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3HVL
 | | Tethered PXR-LBD/SRC-1p complexed with SR-12813 | | Descriptor: | Pregnane X receptor, Linker, Steroid receptor coactivator 1, ... | | Authors: | Lesburg, C.A, Wang, W, Prosise, W.W, Chen, J, Taremi, S.S, Le, H.V, Madison, V, Cui, X, Thomas, A, Cheng, K.C. | | Deposit date: | 2009-06-16 | | Release date: | 2009-08-04 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Construction and characterization of a fully active PXR/SRC-1 tethered protein with increased stability
Protein Eng.Des.Sel., 21, 2008
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3QGI
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1PGX
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3MVU
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7EKV
 | | Crystal Structure of human Pin1 complexed with a covalent inhibitor | | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Liu, L, Li, J. | | Deposit date: | 2021-04-06 | | Release date: | 2022-02-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1).
J.Med.Chem., 65, 2022
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