4FSR
 
 | | Crystal Structure of the CHK1 | | Descriptor: | 6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Kang, Y.N, Stuckey, J.A, Chang, P, Russell, A.J. | | Deposit date: | 2012-06-27 | | Release date: | 2012-08-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of the CHK1
To be Published
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2ZI4
 | | C4S dCK variant of dCK in complex with L-dA+ADP | | Descriptor: | (2S,3R,5S)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol, ADENOSINE-5'-DIPHOSPHATE, Deoxycytidine kinase, ... | | Authors: | Sabini, E, Lavie, A. | | Deposit date: | 2008-02-13 | | Release date: | 2008-04-22 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for substrate promiscuity of dCK
J.Mol.Biol., 378, 2008
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4FVZ
 | | Structure of rat nNOS heme domain in complex with N(omega)-methyl- N(omega)-methoxy-L-arginine | | Descriptor: | (5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norvaline, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2012-06-29 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction
Biochemistry, 52, 2013
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3RGM
 | | Crystal structure of spin-labeled BtuB T156R1 | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MAGNESIUM ION, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate, ... | | Authors: | Horanyi, P.S, Freed, D.M, Wiener, M.C, Cafiso, D.S. | | Deposit date: | 2011-04-08 | | Release date: | 2011-10-26 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Molecular Origin of Electron Paramagnetic Resonance Line Shapes on β-Barrel Membrane Proteins: The Local Solvation Environment Modulates Spin-Label Configuration
Biochemistry, 50, 2011
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4G6N
 | | Crystal Structure of the ERK2 | | Descriptor: | 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Kang, Y.N, Stuckey, J.A, Xie, X. | | Deposit date: | 2012-07-19 | | Release date: | 2012-09-19 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of the ERK2 complexed with EK0
to be published
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4G73
 | | Crystal structure of NDH with NADH and Quinone | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Li, W, Feng, Y, Ge, J, Yang, M. | | Deposit date: | 2012-07-19 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.522 Å) | | Cite: | Structural insight into the type-II mitochondrial NADH dehydrogenases.
Nature, 491, 2012
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4G8V
 | | Crystal structure of Ribonuclease A in complex with 5a | | Descriptor: | 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine, Ribonuclease pancreatic | | Authors: | Chatzileontiadou, D.S.M, Kantsadi, A.L, Leonidas, D.D. | | Deposit date: | 2012-07-23 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Triazole pyrimidine nucleosides as inhibitors of Ribonuclease A. Synthesis, biochemical, and structural evaluation.
Bioorg.Med.Chem., 20, 2012
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4GEK
 | | Crystal Structure of wild-type CmoA from E.coli | | Descriptor: | (2S)-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl)sulfonio] -2-ammoniobutanoate, SULFATE ION, tRNA (cmo5U34)-methyltransferase | | Authors: | Kim, J, Toro, R, Bonanno, J.B, Bhosle, R, Sampathkumar, P, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2012-08-02 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-guided discovery of the metabolite carboxy-SAM that modulates tRNA function
Nature, 498, 2013
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2ZI6
 | | C4S dCK variant of dCK in complex with D-dA+UDP | | Descriptor: | (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Sabini, E, Lavie, A. | | Deposit date: | 2008-02-13 | | Release date: | 2008-04-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural basis for substrate promiscuity of dCK
J.Mol.Biol., 378, 2008
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3GGA
 | | HIV Protease inhibitors with pseudo-symmetric cores | | Descriptor: | V-1 protease, methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate | | Authors: | Stoll, V.S. | | Deposit date: | 2009-02-27 | | Release date: | 2009-05-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus
protease inhibitors (A-792611 and A-790742) with potential for convenient
dosing and reduced side effects.
J.Med.Chem., 52, 2009
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4FUE
 | | Crystal Structure of the Urokinase | | Descriptor: | 6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide, ACETATE ION, GLYCEROL, ... | | Authors: | Kang, Y.N, Stuckey, J.A, Nienaber, V, Giranda, V. | | Deposit date: | 2012-06-28 | | Release date: | 2012-08-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of the Urokinase
to be published
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5CY5
 | | Crystal structure of the T33-51H designed self-assembling protein tetrahedron | | Descriptor: | T33-51H-A, T33-51H-B | | Authors: | Cannon, K.A, Cascio, D, Park, R, Boyken, S, King, N, Yeates, T.O. | | Deposit date: | 2015-07-30 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Design and structure of two new protein cages illustrate successes and ongoing challenges in protein engineering.
Protein Sci., 29, 2020
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3FYJ
 | | Crystal structure of an optimzied benzothiophene inhibitor bound to MAPKAP Kinase-2 (MK-2) | | Descriptor: | (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, MAP kinase-activated protein kinase 2 | | Authors: | Kurumbail, R.G, Caspers, N. | | Deposit date: | 2009-01-22 | | Release date: | 2009-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
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2ZOQ
 | | Structural dissection of human mitogen-activated kinase ERK1 | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, Mitogen-activated protein kinase 3, SODIUM ION, ... | | Authors: | Kinoshita, T, Tada, T, Nakae, S, Yoshida, I. | | Deposit date: | 2008-06-01 | | Release date: | 2009-04-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Crystal structure of human mono-phosphorylated ERK1 at Tyr204
Biochem.Biophys.Res.Commun., 377, 2008
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4Z7O
 | | Integrin alphaIIbbeta3 in complex with AGDV peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Lin, F.Y, Zhu, J, Springer, T.A. | | Deposit date: | 2015-04-07 | | Release date: | 2016-01-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | beta-Subunit Binding Is Sufficient for Ligands to Open the Integrin alpha IIb beta 3 Headpiece.
J.Biol.Chem., 291, 2016
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2ZVT
 | | Cys285Ser mutant PPARgamma ligand-binding domain complexed with 15-deoxy-delta12,14-prostaglandin J2 | | Descriptor: | (5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Waku, T, Oyama, T, Shiraki, T, Morikawa, K. | | Deposit date: | 2008-11-19 | | Release date: | 2009-10-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Atomic structure of mutant PPARgamma LBD complexed with 15d-PGJ2: novel modulation mechanism of PPARgamma/RXRalpha function by covalently bound ligands
Febs Lett., 583, 2009
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3TTI
 | | Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 10, trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol | | Authors: | Plantevin-Krenitsky, V, Nadolny, L, Delgado, M, Ayala, L, Clareen, S, Hilgraf, R, Albers, R, Hegde, S, D'Sidocky, N, Sapienza, J, Wright, J, McCarrick, M, Bahmanyar, S, Chamberlain, P, Delker, S.L, Muir, J, Giegel, D, Xu, L, Celeridad, M, Lachowitzer, J, Bennett, B, Moghaddam, M, Khatsenko, O, Katz, J, Fan, R, Bai, A, Tang, Y, Shirley, M.A, Benish, B, Bodine, T, Blease, K, Raymon, H, Cathers, B.E, Satoh, Y. | | Deposit date: | 2011-09-14 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of CC-930, an orally active anti-fibrotic JNK inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
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4IMT
 | | Structure of rat neuronal nitric oxide synthase in complex with 6,6'-((4-(3-aminopropyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4-methylpyridin-2-amine) | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine), ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-01-03 | | Release date: | 2013-04-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-guided design of selective inhibitors of neuronal nitric oxide synthase.
J.Med.Chem., 56, 2013
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3TYL
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((2-fluorobenzyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-09-26 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 20, 2012
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4INQ
 | | Crystal structure of Osh3 ORD in complex with PI(4)P from Saccharomyces cerevisiae | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, Oxysterol-binding protein homolog 3 | | Authors: | Tong, J, Im, Y.J. | | Deposit date: | 2013-01-05 | | Release date: | 2013-07-31 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of osh3 reveals a conserved mode of phosphoinositide binding in oxysterol-binding proteins
Structure, 21, 2013
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4IG3
 | | HIV-1 reverse transcriptase with bound fragment near Knuckles site | | Descriptor: | (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Bauman, J.D, Patel, D, Arnold, E. | | Deposit date: | 2012-12-15 | | Release date: | 2013-02-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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4Z7N
 | | Integrin alphaIIbbeta3 in complex with AGDV peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Lin, F.-Y, Zhu, J, Springer, T.A. | | Deposit date: | 2015-04-07 | | Release date: | 2015-12-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.599 Å) | | Cite: | beta-Subunit Binding Is Sufficient for Ligands to Open the Integrin alpha IIb beta 3 Headpiece.
J.Biol.Chem., 291, 2016
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5AVQ
 | | Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 0.75 min. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | | Authors: | Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C. | | Deposit date: | 2015-07-01 | | Release date: | 2015-09-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
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4IMW
 | | Structure of rat neuronal nitric oxide synthase in complex with 3,5-bis(2-(6-amino-4-methylpyridin-2-yl)ethyl)benzonitrile | | Descriptor: | 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-01-03 | | Release date: | 2013-04-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-guided design of selective inhibitors of neuronal nitric oxide synthase.
J.Med.Chem., 56, 2013
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3AIG
 | | ADAMALYSIN II WITH PEPTIDOMIMETIC INHIBITOR POL656 | | Descriptor: | (3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid, ADAMALYSIN II, CALCIUM ION, ... | | Authors: | Gomis-Rueth, F.X, Meyer, E.F, Kress, L.F, Politi, V. | | Deposit date: | 1997-10-12 | | Release date: | 1998-04-15 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structures of adamalysin II with peptidic inhibitors. Implications for the design of tumor necrosis factor alpha convertase inhibitors.
Protein Sci., 7, 1998
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