1HVB
 
 | | CRYSTAL STRUCTURE OF STREPTOMYCES R61 DD-PEPTIDASE COMPLEXED WITH A NOVEL CEPHALOSPORIN ANALOG OF CELL WALL PEPTIDOGLYCAN | | Descriptor: | 5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBOXY-BUTYRYLAMINO)-3-[1-(R)-(1-(R)-CARBOXY-ETHYLCARBAMOYL)-ETHYLCARBAMOYL]-PROPYL}-2-( CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE | | Authors: | McDonough, M.A, Lee, W, Silvaggi, N.R, Mobashery, S, Kelly, J.A. | | Deposit date: | 2001-01-08 | | Release date: | 2001-02-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | A 1.2-A snapshot of the final step of bacterial cell wall biosynthesis.
Proc.Natl.Acad.Sci.USA, 98, 2001
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3E4C
 | | Procaspase-1 zymogen domain crystal structure | | Descriptor: | Caspase-1, MAGNESIUM ION | | Authors: | Elliott, J.M, Rouge, L, Wiesmann, C, Scheer, J.M. | | Deposit date: | 2008-08-11 | | Release date: | 2008-12-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of procaspase-1 zymogen domain reveals insight into inflammatory caspase autoactivation
J.Biol.Chem., 284, 2009
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4BHF
 | | Three dimensional structure of human gamma-butyrobetaine hydroxylase in complex with 4-(Trimethylammonio)pentanoate | | Descriptor: | 4-(Trimethylammonio)pentanoic acid, GAMMA-BUTYROBETAINE DIOXYGENASE, HEXANE-1,6-DIAMINE, ... | | Authors: | Tars, K, Leitans, J, Kazaks, A. | | Deposit date: | 2013-04-02 | | Release date: | 2014-03-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Targeting Carnitine Biosynthesis: Discovery of New Inhibitors Against Gamma-Butyrobetaine Hydroxylase.
J.Med.Chem., 57, 2014
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3RPS
 | | Structure of human CK2alpha in complex with the ATP-competitive inhibitor 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol | | Descriptor: | 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Bischoff, N, Raaf, J, Olsen, B, Bretner, M, Issinger, O.-G, Niefind, K. | | Deposit date: | 2011-04-27 | | Release date: | 2011-06-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Enzymatic activity with an incomplete catalytic spine - insights from a comparative structural analysis of human CK2alpha and its paralogous isoform CK2alpha'
Mol.Cell.Biochem., 356, 2011
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3DBF
 | | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 562 | | Descriptor: | 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpipe ridin-4-yl)benzamide, Polo-like kinase | | Authors: | Elling, R.A, Zhu, J, Barr, K.J, Romanowski, M.J. | | Deposit date: | 2008-05-31 | | Release date: | 2008-10-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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2PK5
 | | Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I ) in Complex with KNI-10075 | | Descriptor: | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, Protease | | Authors: | Armstrong, A.A, Lafont, V, Kiso, Y, Freire, E, Amzel, L.M. | | Deposit date: | 2007-04-17 | | Release date: | 2007-05-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Compensating enthalpic and entropic changes hinder binding affinity optimization.
Chem.Biol.Drug Des., 69, 2007
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4A9J
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1RQX
 | | Crystal structure of ACC Deaminase complexed with Inhibitor | | Descriptor: | 1-AMINOCYCLOPROPYLPHOSPHONATE, 1-aminocyclopropane-1-carboxylate deaminase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Karthikeyan, S, Zhao, Z, Kao, C.L, Zhou, Q, Tao, Z, Zhang, H, Liu, H.W. | | Deposit date: | 2003-12-07 | | Release date: | 2004-08-17 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural analysis of 1-aminocyclopropane-1-carboxylate deaminase: observation of an aminyl intermediate and identification of Tyr 294 as the active-site nucleophile.
Angew.Chem.Int.Ed.Engl., 43, 2004
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6K0V
 | | Catalytic domain of GH87 alpha-1,3-glucanase D1069A in complex with tetrasaccharides | | Descriptor: | Alpha-1,3-glucanase, CALCIUM ION, SULFATE ION, ... | | Authors: | Itoh, T, Intuy, R, Suyotha, W, Hayashi, J, Yano, S, Makabe, K, Wakayama, M, Hibi, T. | | Deposit date: | 2019-05-07 | | Release date: | 2019-12-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.504 Å) | | Cite: | Structural insights into substrate recognition and catalysis by glycoside hydrolase family 87 alpha-1,3-glucanase from Paenibacillus glycanilyticus FH11.
Febs J., 287, 2020
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2D2J
 | | OpdA from Agrobacterium radiobacter without inhibitor/product present at 1.75 A resolution | | Descriptor: | 1,2-ETHANEDIOL, COBALT (II) ION, phosphotriesterase | | Authors: | Jackson, C, Kim, H.K, Carr, P.D, Liu, J.W, Ollis, D.L. | | Deposit date: | 2005-09-09 | | Release date: | 2005-09-20 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The structure of an enzyme-product complex reveals the critical role of a terminal hydroxide nucleophile in the bacterial phosphotriesterase mechanism
Biochim.Biophys.Acta, 1752, 2005
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3B1U
 | | Crystal structure of human peptidylarginine deiminase 4 in complex with o-F-amidine | | Descriptor: | 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid, CALCIUM ION, Protein-arginine deiminase type-4, ... | | Authors: | Causey, C.P, Jones, J.E, Slack, J.L, Kamei, D, Jones Jr, L.E, Subramanian, V, Knuckley, B, Ebrahimi, P, Chumanevich, A.A, Luo, Y, Hashimoto, H, Shimizu, T, Sato, M, Hofseth, L.J, Thompson, P.R. | | Deposit date: | 2011-07-13 | | Release date: | 2011-10-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Development of N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-fluoro-1-iminoethyl)-l-ornithine Amide (o-F-amidine) and N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-chloro-1-iminoethyl)-l-ornithine Amide (o-Cl-amidine) As Second Generation Protein Arginine Deiminase (PAD) Inhibitors
J.Med.Chem., 54, 2011
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7KVS
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | | Authors: | Sevrioukova, I. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
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3B5P
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2HUF
 | | Crystal structure of Aedes aegypti alanine glyoxylate aminotransferase | | Descriptor: | 1-BUTANOL, Alanine glyoxylate aminotransferase | | Authors: | Han, Q, Robinson, H, Gao, Y.G, Vogelaar, N, Wilson, S.R, Rizzi, M, Li, J. | | Deposit date: | 2006-07-26 | | Release date: | 2006-09-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal Structures of Aedes aegypti Alanine Glyoxylate Aminotransferase.
J.Biol.Chem., 281, 2006
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4GWX
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1T03
 | | HIV-1 reverse transcriptase crosslinked to tenofovir terminated template-primer (complex P) | | Descriptor: | MAGNESIUM ION, POL polyprotein, Synthetic oligonucleotide primer, ... | | Authors: | Tuske, S, Sarafianos, S.G, Ding, J, Arnold, E. | | Deposit date: | 2004-04-07 | | Release date: | 2004-05-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure of HIV-1 RT-DNA complexes before and after incorporation of the anti-AIDS drug tenofovir
Nat.Struct.Mol.Biol., 11, 2004
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3EYC
 | | New crystal structure of human tear lipocalin in complex with 1,4-butanediol in space group P21 | | Descriptor: | 1,4-BUTANEDIOL, Lipocalin-1 | | Authors: | Breustedt, D.A, Keil, L, Skerra, A. | | Deposit date: | 2008-10-20 | | Release date: | 2009-10-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A new crystal form of human tear lipocalin reveals high flexibility in the loop region and induced fit in the ligand cavity
Acta Crystallogr.,Sect.D, 65, 2009
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1JCM
 | | TRPC STABILITY MUTANT CONTAINING AN ENGINEERED DISULPHIDE BRIDGE AND IN COMPLEX WITH A CDRP-RELATED SUBSTRATE | | Descriptor: | 1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHATE, INDOLE-3-GLYCEROL-PHOSPHATE SYNTHASE, PHOSPHATE ION | | Authors: | Ivens, A, Mayans, O, Szadkowski, H, Wilmanns, M, Kirschner, K. | | Deposit date: | 2001-06-10 | | Release date: | 2002-06-10 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Stabilization of a (betaalpha)8-barrel protein by an engineered disulfide bridge.
Eur.J.Biochem., 269, 2002
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2ZGA
 | | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (hexagonal space group) | | Descriptor: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2008-01-21 | | Release date: | 2009-02-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
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4GWY
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4AD7
 | | Crystal structure of full-length N-glycosylated human glypican-1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYPICAN-1 | | Authors: | Svensson, G, Awad, W, Mani, K, Logan, D.T. | | Deposit date: | 2011-12-22 | | Release date: | 2012-03-21 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.945 Å) | | Cite: | Crystal Structure of N-Glycosylated Human Glypican-1 Core Protein: Structure of Two Loops Evolutionarily Conserved in Vertebrate Glypican-1.
J.Biol.Chem., 287, 2012
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3L3V
 | | Structure of HIV-1 integrase core domain in complex with sucrose | | Descriptor: | CADMIUM ION, POL polyprotein, SULFATE ION, ... | | Authors: | Wielens, J, Chalmers, D.K, Scanlon, M.J, Parker, M.W. | | Deposit date: | 2009-12-18 | | Release date: | 2010-03-31 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the HIV-1 integrase core domain in complex with sucrose reveals details of an allosteric inhibitory binding site
Febs Lett., 584, 2010
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1JA9
 | | Crystal structure of 1,3,6,8-tetrahydroxynaphthalene reductase in complex with NADPH and pyroquilon | | Descriptor: | 1,3,6,8-tetrahydroxynaphthalene reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PYROQUILON | | Authors: | Liao, D.-I, Thompson, J.E, Fahnestock, S, Valent, B, Jordan, D.B. | | Deposit date: | 2001-05-30 | | Release date: | 2001-09-19 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A structural account of substrate and inhibitor specificity differences between two naphthol reductases.
Biochemistry, 40, 2001
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2Z7F
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2F7Z
 | | Protein Kinase A bound to (R)-1-(1H-Indol-3-ylmethyl)-2-(2-pyridin-4-yl-[1,7]naphtyridin-5-yloxy)-ehylamine | | Descriptor: | (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE, PKI, inhibitory peptide, ... | | Authors: | Li, Q, Woods, K.W, Thomas, S, Zhu, G.D, Packard, G, Fisher, J, Li, T, Gong, J, Dinges, J, Song, X, Abrams, J, Luo, Y, Johnson, E.F, Shi, Y, Liu, X, Klinghofer, V, Des Jong, R, Oltersdorf, T, Stoll, V.S, Jakob, C.G, Rosenberg, S.H, Giranda, V.L. | | Deposit date: | 2005-12-01 | | Release date: | 2006-06-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis and structure-activity relationship of 3,4'-bispyridinylethylenes: discovery of a potent 3-isoquinolinylpyridine inhibitor of protein kinase B (PKB/Akt) for the treatment of cancer.
Bioorg.Med.Chem.Lett., 16, 2006
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