3BLQ
 
 | | Crystal Structure of Human CDK9/cyclinT1 in Complex with ATP | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-TRIPHOSPHATE, Cell division protein kinase 9, ... | | Authors: | Baumli, S, Lolli, G, Lowe, E.D, Johnson, L.N. | | Deposit date: | 2007-12-11 | | Release date: | 2008-07-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The structure of P-TEFb (CDK9/cyclin T1), its complex with flavopiridol and regulation by phosphorylation
Embo J., 27, 2008
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3BN9
 | | Crystal Structure of MT-SP1 in complex with Fab Inhibitor E2 | | Descriptor: | 1,2-ETHANEDIOL, E2 Fab Heavy Chain, E2 Fab Light Chain, ... | | Authors: | Farady, C.J, Schneider, E.L, Egea, P.F, Goetz, D.H, Craik, C.S. | | Deposit date: | 2007-12-13 | | Release date: | 2008-09-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.173 Å) | | Cite: | Structure of an Fab-protease complex reveals a highly specific non-canonical mechanism of inhibition
J.Mol.Biol., 380, 2008
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3LLN
 | | Comparison between the orthorhombic an tetragonal form of the heptamer sequence d(GCG(xT)GCG)/d(CGCACGC). | | Descriptor: | COBALT HEXAMMINE(III), DNA (5'-D(*CP*GP*CP*AP*CP*GP*C)-3'), DNA (5'-D(*GP*CP*GP*(XTR)P*GP*CP*G)-3') | | Authors: | Robeyns, K, Herdewijn, P, Van Meervelt, L. | | Deposit date: | 2010-01-29 | | Release date: | 2010-08-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Comparison between the orthorhombic and tetragonal forms of the heptamer sequence d[GCG(xT)GCG]/d(CGCACGC)
Acta Crystallogr.,Sect.F, 66, 2010
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3C0Z
 | | Crystal structure of catalytic domain of human histone deacetylase HDAC7 in complex with SAHA | | Descriptor: | Histone deacetylase 7a, OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE, POTASSIUM ION, ... | | Authors: | Min, J, Schuetz, A, Loppnau, P, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-21 | | Release date: | 2008-02-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Human HDAC7 harbors a class IIa histone deacetylase-specific zinc binding motif and cryptic deacetylase activity.
J.Biol.Chem., 283, 2008
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2XFK
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide | | Descriptor: | BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE | | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-07 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
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3C3T
 | | Role of a Glutamate Bridge Spanning the Dimeric Interface of Human Manganese Superoxide Dismutase | | Descriptor: | MANGANESE (II) ION, SULFATE ION, Superoxide dismutase [Mn] | | Authors: | Quint, P.S, Domsic, J.F, Cabelli, D.E, McKenna, R, Silverman, D.N. | | Deposit date: | 2008-01-28 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Role of a glutamate bridge spanning the dimeric interface of human manganese superoxide dismutase.
Biochemistry, 47, 2008
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2XC4
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | | Deposit date: | 2010-04-16 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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3C5E
 | | Crystal structure of human acyl-CoA synthetase medium-chain family member 2A (L64P mutation) in complex with ATP | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-TRIPHOSPHATE, Acyl-coenzyme A synthetase ACSM2A, ... | | Authors: | Pilka, E.S, Kochan, G.T, Bhatia, C, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-31 | | Release date: | 2008-02-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural snapshots for the conformation-dependent catalysis by human medium-chain acyl-coenzyme A synthetase ACSM2A.
J.Mol.Biol., 388, 2009
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3BU3
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3BUH
 | | BACE-1 complexed with compound 4 | | Descriptor: | 4-(2-aminoethyl)-2-cyclohexylphenol, beta-secretase 1 | | Authors: | Kuglstatter, A, Hennig, M. | | Deposit date: | 2008-01-02 | | Release date: | 2008-03-11 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
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3BYZ
 | | 2-Amino-1,3-thiazol-4(5H)-ones as Potent and Selective 11-Hydroxysteroid Dehydrogenase Type 1 Inhibitors | | Descriptor: | (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zhang, J, Jordan, S.R, Li, V. | | Deposit date: | 2008-01-16 | | Release date: | 2008-02-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | 2-amino-1,3-thiazol-4(5H)-ones as potent and selective 11beta-hydroxysteroid dehydrogenase type 1 inhibitors: enzyme-ligand co-crystal structure and demonstration of pharmacodynamic effects in C57Bl/6 mice.
J.Med.Chem., 51, 2008
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2XC0
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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3C2K
 | | DNA POLYMERASE BETA with a gapped DNA substrate and DUMPNPP with Manganese in the active site | | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, CHLORIDE ION, DNA (5'-D(*DCP*DCP*DGP*DAP*DCP*DAP*DGP*DCP*DGP*DCP*DAP*DTP*DCP*DAP*DGP*DC)-3'), ... | | Authors: | Batra, V.K, Beard, W.A, Shock, D.D, Pedersen, L.C, Wilson, S.H. | | Deposit date: | 2008-01-25 | | Release date: | 2008-05-20 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structures of DNA polymerase beta with active-site mismatches suggest a transient abasic site intermediate during misincorporation.
Mol.Cell, 30, 2008
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3BQK
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3HK3
 | | Crystal structure of murine thrombin mutant W215A/E217A (one molecule in the asymmetric unit) | | Descriptor: | Thrombin heavy chain, Thrombin light chain | | Authors: | Gandhi, P.S, Page, M.J, Chen, Z, Bush-Pelc, L, Di Cera, E. | | Deposit date: | 2009-05-22 | | Release date: | 2009-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Mechanism of the Anticoagulant Activity of Thrombin Mutant W215A/E217A.
J.Biol.Chem., 284, 2009
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2KEM
 | | Extended structure of citidine deaminase domain of APOBEC3G | | Descriptor: | DNA dC->dU-editing enzyme APOBEC-3G, ZINC ION | | Authors: | Harjes, E, Gross, P.J, Chen, K, Lu, Y, Shindo, K, Nowarski, R, Gross, J.D, Kotler, M, Harris, R.S, Matsuo, H. | | Deposit date: | 2009-01-30 | | Release date: | 2009-06-02 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | An extended structure of the APOBEC3G catalytic domain suggests a unique holoenzyme model
J.Mol.Biol., 389, 2009
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3HK6
 | | Crystal structure of murine thrombin mutant W215A/E217A (two molecules in the asymmetric unit) | | Descriptor: | Thrombin heavy chain, Thrombin light chain | | Authors: | Gandhi, P.S, Page, M.J, Chen, Z, Bush-Pelc, L, Di Cera, E. | | Deposit date: | 2009-05-22 | | Release date: | 2009-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Mechanism of the Anticoagulant Activity of Thrombin Mutant W215A/E217A.
J.Biol.Chem., 284, 2009
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2VA6
 | | X-ray crystal structure of beta secretase complexed with compound 24 | | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA SECRETASE 1, IODIDE ION | | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | | Deposit date: | 2007-08-30 | | Release date: | 2007-11-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
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3HHA
 | | Crystal structure of cathepsin L in complex with AZ12878478 | | Descriptor: | ACETATE ION, Cathepsin L1, GLYCEROL, ... | | Authors: | Asaad, N, Bethel, P.A, Coulson, M.D, Dawson, J, Ford, S.J, Gerhardt, S, Grist, M, Hamlin, G.A, James, M.J, Jones, E.V, Karoutchi, G.I, Kenny, P.W, Morley, A.D, Oldham, K, Rankine, N, Ryan, D, Wells, S.L, Wood, L, Augustin, M, Krapp, S, Simader, H, Steinbacher, S. | | Deposit date: | 2009-05-15 | | Release date: | 2009-06-23 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Dipeptidyl nitrile inhibitors of Cathepsin L.
Bioorg.Med.Chem.Lett., 19, 2009
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2KI6
 | | The FGF1-S100A13-C2A hetero-hexameric complex structure: A component in the non-classical pathway for FGF1 secretion | | Descriptor: | Heparin-binding growth factor 1, Protein S100-A13, Synaptotagmin-1 | | Authors: | Krishna, S.M, Rani, S.G, Yu, C. | | Deposit date: | 2009-04-28 | | Release date: | 2010-03-09 | | Last modified: | 2011-07-13 | | Method: | SOLUTION NMR | | Cite: | The heterohexameric complex structure, a component in the non-classical pathway for fibroblast growth factor 1 (FGF1) secretion.
J.Biol.Chem., 285, 2010
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3HKI
 | | Crystal structure of murine thrombin mutant W215A/E217A in complex with the extracellular fragment of human PAR1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Proteinase-activated receptor 1, Thrombin heavy chain, ... | | Authors: | Gandhi, P.S, Page, M.J, Chen, Z, Bush-Pelc, L, Di Cera, E. | | Deposit date: | 2009-05-23 | | Release date: | 2009-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanism of the Anticoagulant Activity of Thrombin Mutant W215A/E217A.
J.Biol.Chem., 284, 2009
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3BL7
 | | Synthetic Gene Encoded DcpS bound to inhibitor DG156844 | | Descriptor: | 5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine, Scavenger mRNA-decapping enzyme DcpS | | Authors: | Staker, B.L, Christensen, J, Stewart, L, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | | Deposit date: | 2007-12-10 | | Release date: | 2008-10-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | DcpS as a therapeutic target for spinal muscular atrophy.
Acs Chem.Biol., 3, 2008
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2K59
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2KLQ
 | | The solution structure of CBD of human MCM6 | | Descriptor: | DNA replication licensing factor MCM6 | | Authors: | Liu, C. | | Deposit date: | 2009-07-08 | | Release date: | 2010-03-02 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Characterization and structure determination of the Cdt1 binding domain of human minichromosome maintenance (Mcm) 6
J.Biol.Chem., 285, 2010
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3HKJ
 | | Crystal structure of human thrombin mutant W215A/E217A in complex with the extracellular fragment of human PAR1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Proteinase-activated receptor 1, Thrombin heavy chain, ... | | Authors: | Gandhi, P.S, Page, M.J, Chen, Z, Bush-Pelc, L, Di Cera, E. | | Deposit date: | 2009-05-23 | | Release date: | 2009-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Mechanism of the Anticoagulant Activity of Thrombin Mutant W215A/E217A.
J.Biol.Chem., 284, 2009
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