2QNN
 
 | | HIV-1 protease in complex with a multiple decorated pyrrolidine-based inhibitor | | Descriptor: | 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-07-19 | | Release date: | 2008-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
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2BVA
 | | Crystal structure of the human P21-activated kinase 4 | | Descriptor: | P21-ACTIVATED KINASE 4 | | Authors: | Debreczeni, J.E, Bunkoczi, G, Eswaran, J, Filippakopoulos, P, Das, S, Fedorov, O, Sundstrom, M, Arrowsmith, C, Edwards, A, von Delft, F, Knapp, S. | | Deposit date: | 2005-06-23 | | Release date: | 2005-07-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of the P21-Activated Kinases Pak4, Pak5, and Pak6 Reveal Catalytic Domain Plasticity of Active Group II Paks.
Structure, 15, 2007
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1S5S
 | | Porcine trypsin complexed with guanidine-3-propanol inhibitor | | Descriptor: | CALCIUM ION, GLYCEROL, GUANIDINE-3-PROPANOL, ... | | Authors: | Transue, T.R, Krahn, J.M, Gabel, S.A, DeRose, E.F, London, R.E. | | Deposit date: | 2004-01-21 | | Release date: | 2004-03-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray and NMR characterization of covalent complexes of trypsin, borate, and alcohols.
Biochemistry, 43, 2004
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3DJ6
 | | Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 823. | | Descriptor: | 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide, serine/threonine kinase 6 | | Authors: | Elling, R.A, Erlanson, D.A, Yang, W, Tangonan, B.T, Hansen, S.K, Romanowski, M.J. | | Deposit date: | 2008-06-22 | | Release date: | 2009-05-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | New fragment-based drug discovery
To be Published
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1S0Q
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2QGR
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2BRB
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-04 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2QHZ
 | | Crystal structure of protease inhibitor, MIT-1-AC87 in complex with wild type HIV-1 protease | | Descriptor: | (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TRIFLUORO-3-METHYLBUT-2-ENAMIDE, PHOSPHATE ION, Protease | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2BVJ
 | | Ligand-free structure of cytochrome P450 PikC (CYP107L1) | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BETA-MERCAPTOETHANOL, CYTOCHROME P450 MONOOXYGENASE, ... | | Authors: | Sherman, D.H, Li, S, Yermalitskaya, L.V, Kim, Y, Smith, J.A, Waterman, M.R, Podust, L.M. | | Deposit date: | 2005-06-28 | | Release date: | 2006-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae.
J.Biol.Chem., 281, 2006
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2BQV
 | | HIV-1 protease in complex with inhibitor AHA455 | | Descriptor: | 6-AMINO HEXANOIC ACID, HIV-1 PROTEASE | | Authors: | Unge, T, Ekegren, J.K, Schenk, H.V, Zreik Safa, M, Wallberg, H, Samuelsson, B, Hallberg, A. | | Deposit date: | 2005-04-28 | | Release date: | 2005-12-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A New Class of HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimicking Scaffold.
J.Med.Chem., 48, 2005
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2C30
 | | Crystal Structure Of The Human P21-Activated Kinase 6 | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, SERINE/THREONINE-PROTEIN KINASE PAK 6 | | Authors: | Filippakopoulos, P, Berridge, G, Bray, J, Burgess, N, Colebrook, S, Das, S, Eswaran, J, Gileadi, O, Papagrigoriou, E, Savitsky, P, Smee, C, Turnbull, A, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A, von Delft, F, Knapp, S. | | Deposit date: | 2005-10-02 | | Release date: | 2006-02-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structures of the P21-Activated Kinases Pak4, Pak5, and Pak6 Reveal Catalytic Domain Plasticity of Active Group II Paks.
Structure, 15, 2007
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2C6I
 | | Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | | Descriptor: | 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2005-11-10 | | Release date: | 2005-12-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Triazolo[1,5-A]Pyrimidines as Novel Cdk2 Inhibitors: Protein Structure-Guided Design and Sar.
Bioorg.Med.Chem.Lett., 16, 2006
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2QU2
 | | BACE1 with Compound 1 | | Descriptor: | Beta-secretase 1, N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide | | Authors: | Chopra, R. | | Deposit date: | 2007-08-03 | | Release date: | 2008-08-05 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Thiophene substituted acylguanidines as BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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4L8M
 | | Human p38 MAP kinase in complex with a Dibenzoxepinone | | Descriptor: | Mitogen-activated protein kinase 14, N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide, octyl beta-D-glucopyranoside | | Authors: | Richters, A, Mayer-Wrangowski, S.C, Gruetter, C, Rauh, D. | | Deposit date: | 2013-06-17 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Metabolically Stable Dibenzo[b,e]oxepin-11(6H)-ones as Highly Selective p38 MAP Kinase Inhibitors: Optimizing Anti-Cytokine Activity in Human Whole Blood.
J.Med.Chem., 56, 2013
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2QUE
 | | Saturation of substrate-binding site using two natural ligands: Crystal structure of a ternary complex of phospholipase A2 with anisic acid and ajmaline at 2.25 A resolution | | Descriptor: | 4-METHOXYBENZOIC ACID, AJMALINE, Phospholipase A2 VRV-PL-VIIIa | | Authors: | Kumar, S, Singh, N, Sharma, S, Kaur, P, Singh, T.P. | | Deposit date: | 2007-08-05 | | Release date: | 2007-08-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Saturation of substrate-binding site using two natural ligands: Crystal structure of a ternary complex of phospholipase A2 with anisic acid and ajmaline at 2.25 A resolution
To be Published
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2BZH
 | | CRYSTAL STRUCTURE OF THE HUMAN PIM1 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU1 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PROTO-ONCOGENE SERINE THREONINE PROTEIN KINASE PIM1, ... | | Authors: | Debreczeni, J.E, Bullock, A, Knapp, S, von Delft, F, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A. | | Deposit date: | 2005-08-18 | | Release date: | 2005-12-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of the Human Pim1 in Complex with Ruthenium Organometallic Ligands
To be Published
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2BPY
 | | HIV-1 protease-inhibitor complex | | Descriptor: | HIV-1 PROTEASE, N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE | | Authors: | Munshi, S, Chen, Z. | | Deposit date: | 1998-01-22 | | Release date: | 1999-02-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
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2BPX
 | | HIV-1 protease-inhibitor complex | | Descriptor: | HIV-1 PROTEASE, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE | | Authors: | Munshi, S, Chen, Z. | | Deposit date: | 1998-01-22 | | Release date: | 1999-02-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
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2BMH
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2QMG
 | | Structure of BACE Bound to SCH745966 | | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE | | Authors: | Strickland, C.O, Iserloh, U. | | Deposit date: | 2007-07-16 | | Release date: | 2008-03-18 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Discovery of an orally efficaceous 4-phenoxypyrrolidine-based BACE-1 inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
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2BMC
 | | Aurora-2 T287D T288D complexed with PHA-680632 | | Descriptor: | (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE, SERINE THREONINE-PROTEIN KINASE 6 | | Authors: | Cameron, A.D, Izzo, G, Sagliano, A, Rusconi, L, Storici, P, Fancelli, D, Berta, D, Bindi, S, Catana, C, Forte, B, Giordano, P, Mantegani, S, Meroni, M, Moll, J, Pittala, V, Severino, D, Tonani, R, Varasi, M, Vulpetti, A, Vianello, P. | | Deposit date: | 2005-03-11 | | Release date: | 2005-03-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Potent and Selective Aurora Inhibitors Identified by the Expansion of a Novel Scaffold for Protein Kinase Inhibition.
J.Med.Chem., 48, 2005
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2QWC
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2BPZ
 | | HIV-1 protease-inhibitor complex | | Descriptor: | HIV-1 PROTEASE, N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE | | Authors: | Munshi, S, Chen, Z. | | Deposit date: | 1998-01-22 | | Release date: | 1999-02-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
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2QWO
 | | Crystal structure of disulfide-bond-crosslinked complex of bovine hsc70 (1-394aa)R171C and bovine Auxilin (810-910aa)D876C in the ADP*Pi form #1 | | Descriptor: | ACETIC ACID, ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ... | | Authors: | Jiang, J, Maes, E.G, Wang, L, Taylor, A.B, Hinck, A.P, Lafer, E.M, Sousa, R. | | Deposit date: | 2007-08-10 | | Release date: | 2007-12-18 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis of J cochaperone binding and regulation of Hsp70.
Mol.Cell, 28, 2007
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2BPW
 | | HIV-1 protease-inhibitor complex | | Descriptor: | 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE, HIV-1 PROTEASE | | Authors: | Munshi, S, Chen, Z. | | Deposit date: | 1998-01-22 | | Release date: | 1999-02-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
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