1RC4
 
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1RG7
 | | DIHYDROFOLATE REDUCTASE COMPLEXED WITH METHOTREXATE | | Descriptor: | DIHYDROFOLATE REDUCTASE, METHOTREXATE | | Authors: | Sawaya, M.R, Kraut, J. | | Deposit date: | 1996-11-27 | | Release date: | 1997-03-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Loop and subdomain movements in the mechanism of Escherichia coli dihydrofolate reductase: crystallographic evidence.
Biochemistry, 36, 1997
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1REJ
 | | Crystal structure of cAMP-dependent protein kinase complexed with balanol analog 1 | | Descriptor: | 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-HYDROXYBENZOATE, cAMP-dependent protein kinase, alpha-catalytic subunit | | Authors: | Akamine, P, Madhusudan, Brunton, L.L, Ou, H.D, Canaves, J.M, Xuong, N.H, Taylor, S.S. | | Deposit date: | 2003-11-06 | | Release date: | 2004-02-24 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Balanol analogues probe specificity determinants and the conformational malleability of the cyclic 3',5'-adenosine monophosphate-dependent protein kinase catalytic subunit
Biochemistry, 43, 2004
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1RB2
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1RE7
 | | DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE | | Descriptor: | DIHYDROFOLATE REDUCTASE, FOLIC ACID | | Authors: | Sawaya, M.R. | | Deposit date: | 1996-11-01 | | Release date: | 1996-12-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Loop and subdomain movements in the mechanism of Escherichia coli dihydrofolate reductase: crystallographic evidence.
Biochemistry, 36, 1997
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1Q61
 | | PKA triple mutant model of PKB | | Descriptor: | N-OCTANOYL-N-METHYLGLUCAMINE, cAMP-dependent protein kinase inhibitor, alpha form, ... | | Authors: | Gassel, M, Breitenlechner, C.B, Rueger, P, Jucknischke, U, Schneider, T, Huber, R, Bossemeyer, D, Engh, R.A. | | Deposit date: | 2003-08-12 | | Release date: | 2003-09-30 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mutants of protein kinase A that mimic the ATP-binding site of protein kinase B (AKT)
J.Mol.Biol., 329, 2003
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1ZNS
 | | Crystal structure of N-ColE7/12-bp DNA/Zn complex | | Descriptor: | 5'-D(*CP*GP*GP*GP*AP*TP*AP*TP*CP*CP*CP*G)-3', Colicin E7, ZINC ION | | Authors: | Doudeva, L.G, Huang, H, Hsia, K.C, Shi, Z, Li, C.L, Shen, Y, Yuan, H.S. | | Deposit date: | 2005-05-12 | | Release date: | 2006-03-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structural analysis and metal-dependent stability and activity studies of the ColE7 endonuclease domain in complex with DNA/Zn2+ or inhibitor/Ni2+
Protein Sci., 15, 2006
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1Y6O
 | | Crystal structure of disulfide engineered porcine pancreatic phospholipase A2 to group-X isozyme in complex with inhibitor MJ33 and phosphate ions | | Descriptor: | 1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE METHANE, CALCIUM ION, PHOSPHATE ION, ... | | Authors: | Yu, B.Z, Pan, Y.H, Jassen, M.J.W, Bahnson, B.J, Jain, M.K. | | Deposit date: | 2004-12-06 | | Release date: | 2005-03-22 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Kinetic and structural properties of disulfide engineered phospholipase a(2): insight into the role of disulfide bonding patterns.
Biochemistry, 44, 2005
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2FVJ
 | | A novel anti-adipogenic partial agonist of peroxisome proliferator-activated receptor-gamma (PPARG) recruits pparg-coactivator-1 alpha (PGC1A) but potentiates insulin signaling in vitro | | Descriptor: | 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE, GLYCEROL, Nuclear receptor coactivator 1, ... | | Authors: | Benz, J, Burgermeister, E, Flament, A, Schnoebelen, A, Stihle, M, Gsell, B, Rufer, A, Ruf, A, Kuhn, B, Maerki, H.P, Mizrahi, J, Sebokova, E, Niesor, E, Meyer, M. | | Deposit date: | 2006-01-31 | | Release date: | 2006-05-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | A novel partial agonist of peroxisome proliferator-activated receptor-gamma (PPARgamma) recruits PPARgamma-coactivator-1alpha, prevents triglyceride accumulation, and potentiates insulin signaling in vitro
Mol.Endocrinol., 20, 2006
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4YX4
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (1). | | Descriptor: | Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ... | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-22 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
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4GW0
 | | Crystal structure of arginine kinase in complex with imino-L-ornithine, MgADP, and nitrate. | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Arginine kinase, MAGNESIUM ION, ... | | Authors: | Clark, S.A, Davulcu, O, Chapman, M.S. | | Deposit date: | 2012-08-31 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.448 Å) | | Cite: | Crystal structures of arginine kinase in complex with ADP, nitrate, and various phosphagen analogs.
Biochem.Biophys.Res.Commun., 427, 2012
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4GW2
 | | Crystal structure of arginine kinase in complex with L-ornithine, MgADP, and nitrate. | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Arginine kinase, L-ornithine, ... | | Authors: | Clark, S.A, Davulcu, O, Chapman, M.S. | | Deposit date: | 2012-08-31 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.157 Å) | | Cite: | Crystal structures of arginine kinase in complex with ADP, nitrate, and various phosphagen analogs.
Biochem.Biophys.Res.Commun., 427, 2012
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3DZ5
 | | Human AdoMetDC with covalently bound 5'-[(2-aminooxyethyl)methylamino]-5'-deoxy-8-methyladenosine | | Descriptor: | 1,4-DIAMINOBUTANE, 5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine, S-adenosylmethionine decarboxylase alpha chain, ... | | Authors: | Bale, S, McCloskey, D.E, Pegg, A.E, Secrist III, J.A, Guida, W.C, Ealick, S.E. | | Deposit date: | 2008-07-29 | | Release date: | 2009-03-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | New Insights into the Design of Inhibitors of Human S-Adenosylmethionine Decarboxylase: Studies of Adenine C8 Substitution in Structural Analogues of S-Adenosylmethionine
J.Med.Chem., 52, 2009
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4PM1
 | | Human transthyretin (TTR) complexed with 16-alpha-bromo-estradiol | | Descriptor: | (14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol, 1,2-ETHANEDIOL, Transthyretin | | Authors: | Stura, E.A, Ciccone, L. | | Deposit date: | 2014-05-20 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Transthyretin complexes with curcumin and bromo-estradiol: evaluation of solubilizing multicomponent mixtures.
N Biotechnol, 32, 2014
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4PMF
 | | Human transthyretin (TTR) complexed with curcumin | | Descriptor: | (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one, 1,2-ETHANEDIOL, SODIUM ION, ... | | Authors: | Stura, E.A, Ciccone, L. | | Deposit date: | 2014-05-21 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Transthyretin complexes with curcumin and bromo-estradiol: evaluation of solubilizing multicomponent mixtures.
N Biotechnol, 32, 2014
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4GVY
 | | Crystal structure of arginine kinase in complex with L-citrulline and MgADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Arginine kinase, CITRULLINE, ... | | Authors: | Clark, S.A, Davulcu, O, Chapman, M.S. | | Deposit date: | 2012-08-31 | | Release date: | 2012-10-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.091 Å) | | Cite: | Crystal structures of arginine kinase in complex with ADP, nitrate, and various phosphagen analogs.
Biochem.Biophys.Res.Commun., 427, 2012
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5SSF
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5SQA
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894395 - (R,R) and (S,S) isomers | | Descriptor: | (1R,2R)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-06-09 | | Release date: | 2022-07-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5SS0
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5SQ9
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894420 - (R,R) and (S,S) isomers | | Descriptor: | (1R,2R)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-06-09 | | Release date: | 2022-07-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5SQ7
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5SSG
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5SQD
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,R) and (S,S) isomers | | Descriptor: | (1R,2R)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-06-09 | | Release date: | 2022-07-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5SS2
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5SQH
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