4DX5
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![BU of 4dx5 by Molmil](/molmil-images/mine/4dx5) | Transport of drugs by the multidrug transporter AcrB involves an access and a deep binding pocket that are separated by a switch-loop | Descriptor: | (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE, Acriflavine resistance protein B, DARPIN, ... | Authors: | Eicher, T, Cha, H, Seeger, M.A, Brandstaetter, L, El-Delik, J, Bohnert, J.A, Kern, W.V, Verrey, F, Gruetter, M.G, Diederichs, K, Pos, K.M. | Deposit date: | 2012-02-27 | Release date: | 2012-05-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Transport of drugs by the multidrug transporter AcrB involves an access and a deep binding pocket that are separated by a switch-loop. Proc.Natl.Acad.Sci.USA, 109, 2012
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1XXV
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![BU of 1xxv by Molmil](/molmil-images/mine/1xxv) | Yersinia YopH (residues 163-468) binds phosphonodifluoromethyl-Phe containing hexapeptide at two sites | Descriptor: | Epidermal growth factor receptor derived peptide, Protein-tyrosine phosphatase yopH | Authors: | Ivanov, M.I, Stuckey, J.A, Schubert, H.L, Saper, M.A, Bliska, J.B. | Deposit date: | 2004-11-08 | Release date: | 2005-03-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Two substrate-targeting sites in the Yersinia protein tyrosine phosphatase co-operate to promote bacterial virulence Mol.Microbiol., 55, 2005
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1OXQ
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![BU of 1oxq by Molmil](/molmil-images/mine/1oxq) | Structure and Function Analysis of Peptide Antagonists of Melanoma Inhibitor of Apoptosis (ML-IAP) | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, AVPIAQKSE (Smac) peptide, Baculoviral IAP repeat-containing protein 7, ... | Authors: | Franklin, M.C, Kadkhodayan, S, Ackerly, H, Alexandru, D, Distefano, M.D, Elliott, L.O, Flygare, J.A, Vucic, D, Deshayes, K, Fairbrother, W.J. | Deposit date: | 2003-04-03 | Release date: | 2003-08-26 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure and Function Analysis of Peptide Antagonists of Melanoma Inhibitor of Apoptosis (ML-IAP) Biochemistry, 42, 2003
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1CQW
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![BU of 1cqw by Molmil](/molmil-images/mine/1cqw) | NAI COCRYSTALLISED WITH HALOALKANE DEHALOGENASE FROM A RHODOCOCCUS SPECIES | Descriptor: | HALOALKANE DEHALOGENASE; 1-CHLOROHEXANE HALIDOHYDROLASE, IODIDE ION | Authors: | Newman, J, Peat, T.S, Richard, R, Kan, L, Swanson, P.E, Affholter, J.A, Holmes, I.H, Schindler, J.F, Unkefer, C.J, Terwilliger, T.C. | Deposit date: | 1999-08-11 | Release date: | 1999-08-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Haloalkane dehalogenases: structure of a Rhodococcus enzyme. Biochemistry, 38, 1999
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4EC9
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![BU of 4ec9 by Molmil](/molmil-images/mine/4ec9) | |
1OZT
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![BU of 1ozt by Molmil](/molmil-images/mine/1ozt) | Crystal Structure of apo-H46R Familial ALS Mutant human Cu,Zn Superoxide Dismutase (CuZnSOD) to 2.5A resolution | Descriptor: | Superoxide dismutase [Cu-Zn] | Authors: | Elam, J.S, Taylor, A.B, Strange, R, Antonyuk, S, Doucette, P.A, Rodriguez, J.A, Hasnain, S.S, Hayward, L.J, Valentine, J.S, Yeates, T.O, Hart, P.J. | Deposit date: | 2003-04-09 | Release date: | 2003-05-27 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Amyloid-like Filaments and Water-filled Nanotubes Formed by SOD1 Mutant Proteins Linked to Familial ALS Nat.Struct.Biol., 10, 2003
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4EEN
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![BU of 4een by Molmil](/molmil-images/mine/4een) | crystal structure of HAD FAMILY HYDROLASE DR_1622 from Deinococcus radiodurans R1 (TARGET EFI-501256) with bound magnesium | Descriptor: | Beta-phosphoglucomutase-related protein, CHLORIDE ION, MAGNESIUM ION | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Allen, K.N, Dunaway-Mariano, D, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-03-28 | Release date: | 2012-04-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal structure of HAD HYDROLASE DR_1622 Deinococcus radiodurans R1 (TARGET EFI-501256) To be Published
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1CVF
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![BU of 1cvf by Molmil](/molmil-images/mine/1cvf) | |
1P1V
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![BU of 1p1v by Molmil](/molmil-images/mine/1p1v) | Crystal Structure of FALS-associated human Copper-Zinc Superoxide Dismutase (CuZnSOD) Mutant D125H to 1.4A | Descriptor: | SULFATE ION, Superoxide dismutase [Cu-Zn], ZINC ION | Authors: | Elam, J.S, Malek, K, Rodriguez, J.A, Doucette, P.A, Taylor, A.B, Hayward, L.J, Cabelli, D.E, Valentine, J.S, Hart, P.J. | Deposit date: | 2003-04-14 | Release date: | 2003-08-26 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | An Alternative Mechanism of Bicarbonate-mediated Peroxidation by Copper-Zinc Superoxide Dismutase: RATES ENHANCED VIA PROPOSED ENZYME-ASSOCIATED PEROXYCARBONATE INTERMEDIATE J.Biol.Chem., 278, 2003
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4EBU
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![BU of 4ebu by Molmil](/molmil-images/mine/4ebu) | Crystal structure of a sugar kinase (Target EFI-502312) from Oceanicola granulosus, with bound AMP/ADP crystal form I | Descriptor: | 2-dehydro-3-deoxygluconokinase, ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-03-24 | Release date: | 2012-04-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a sugar kinase (Target EFI-502312) from Oceanicola granulosus, with bound AMP/ADP crystal form I TO BE PUBLISHED
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1XUQ
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![BU of 1xuq by Molmil](/molmil-images/mine/1xuq) | Crystal Structure of SodA-1 (BA4499) from Bacillus anthracis at 1.8A Resolution. | Descriptor: | MANGANESE (II) ION, Superoxide dismutase | Authors: | Boucher, I.W, Levdikov, V.M, Blagova, E.V, Fogg, M.J, Brannigan, J.A, Wilkinson, A.J, Wilson, K.S. | Deposit date: | 2004-10-26 | Release date: | 2005-07-19 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structures of two superoxide dismutases from Bacillus anthracis reveal a novel active centre. Acta Crystallogr.,Sect.F, 61, 2005
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4ECI
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![BU of 4eci by Molmil](/molmil-images/mine/4eci) | Crystal structure of glutathione s-transferase prk13972 (target efi-501853) from pseudomonas aeruginosa pacs2 complexed with acetate | Descriptor: | ACETATE ION, glutathione S-transferase | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Zencheck, W.D, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Imker, H.J, Armstrong, R.N, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-03-26 | Release date: | 2012-04-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of Glutathione S-Transferase Prk13972 from Pseudomonas Aeruginosa To be Published
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1P6L
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![BU of 1p6l by Molmil](/molmil-images/mine/1p6l) | Bovine endothelial NOS heme domain with L-N(omega)-nitroarginine-2,4-L-diaminobutyric amide bound | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | Authors: | Flinspach, M.L, Li, H, Jamal, J, Yang, W, Huang, H, Hah, J.-M, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | Deposit date: | 2003-04-29 | Release date: | 2004-01-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase. Nat.Struct.Mol.Biol., 11, 2004
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2V78
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![BU of 2v78 by Molmil](/molmil-images/mine/2v78) | Crystal structure of Sulfolobus solfataricus 2-keto-3-deoxygluconate kinase | Descriptor: | FRUCTOKINASE | Authors: | Potter, J.A, Theodossis, A, Kerou, M, Lamble, H.J, Bull, S.D, Hough, D.W, Danson, M.J, Taylor, G.L. | Deposit date: | 2007-07-27 | Release date: | 2007-08-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Structure of Sulfolobus Solfataricus 2-Keto-3-Deoxygluconate Kinase. Acta Crystallogr.,Sect.D, 64, 2008
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4EUN
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![BU of 4eun by Molmil](/molmil-images/mine/4eun) | Crystal structure of a sugar kinase (Target EFI-502144 from Janibacter sp. HTCC2649), unliganded structure | Descriptor: | SULFATE ION, thermoresistant glucokinase | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-04-25 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of a sugar kinase (Target EFI-502144 from Janibacter sp. HTCC2649), unliganded structure To be Published
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1XMN
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![BU of 1xmn by Molmil](/molmil-images/mine/1xmn) | Crystal structure of thrombin bound to heparin | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, ... | Authors: | Carter, W.J, Cama, E, Huntington, J.A. | Deposit date: | 2004-10-04 | Release date: | 2004-11-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure of thrombin bound to heparin J.Biol.Chem., 280, 2005
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2V36
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![BU of 2v36 by Molmil](/molmil-images/mine/2v36) | Crystal structure of gamma-glutamyl transferase from Bacillus subtilis | Descriptor: | GAMMA-GLUTAMYLTRANSPEPTIDASE LARGE CHAIN, GAMMA-GLUTAMYLTRANSPEPTIDASE SMALL CHAIN | Authors: | Sharath, B, Prabhune, A.A, Suresh, C.G, Wilkinson, A.J, Brannigan, J.A. | Deposit date: | 2007-06-13 | Release date: | 2008-07-01 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structure of Gamma-Glutamyl Transferase To be Published
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1M7R
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![BU of 1m7r by Molmil](/molmil-images/mine/1m7r) | Crystal Structure of Myotubularin-related Protein-2 (MTMR2) Complexed with Phosphate | Descriptor: | Myotubularin-related Protein-2, PHOSPHATE ION | Authors: | Begley, M.J, Taylor, G.S, Kim, S.-A, Veine, D.M, Dixon, J.E, Stuckey, J.A. | Deposit date: | 2002-07-22 | Release date: | 2003-10-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of a phosphoinositide phosphatase, MTMR2: insights into myotubular myopathy and Charcot-Marie-Tooth syndrome Mol.Cell, 12, 2003
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4E4F
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![BU of 4e4f by Molmil](/molmil-images/mine/4e4f) | Crystal structure of enolase PC1_0802 (TARGET EFI-502240) from Pectobacterium carotovorum subsp. carotovorum PC1 | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-03-12 | Release date: | 2012-03-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of ENOLASE PC1_0802 from Pectobacterium carotovorum To be Published
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2VEB
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![BU of 2veb by Molmil](/molmil-images/mine/2veb) | High resolution structure of protoglobin from Methanosarcina acetivorans C2A | Descriptor: | GLYCEROL, OXYGEN MOLECULE, PHOSPHATE ION, ... | Authors: | Nardini, M, Pesce, A, Thijs, L, Saito, J.A, Dewilde, S, Alam, M, Ascenzi, P, Coletta, M, Ciaccio, C, Moens, L, Bolognesi, M. | Deposit date: | 2007-10-18 | Release date: | 2008-01-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Archaeal Protoglobin Structure Indicates New Ligand Diffusion Paths and Modulation of Haem-Reactivity. Embo Rep., 9, 2008
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1CVC
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4EET
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![BU of 4eet by Molmil](/molmil-images/mine/4eet) | Crystal structure of iLOV | Descriptor: | FLAVIN MONONUCLEOTIDE, Phototropin-2 | Authors: | Hitomi, K, Christie, J.M, Arvai, A.S, Hartfield, K.A, Pratt, A.J, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2012-03-28 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural Tuning of the Fluorescent Protein iLOV for Improved Photostability. J.Biol.Chem., 287, 2012
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2VTM
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![BU of 2vtm by Molmil](/molmil-images/mine/2vtm) | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | Descriptor: | CELL DIVISION PROTEIN KINASE 2, PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-15 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
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2VU3
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![BU of 2vu3 by Molmil](/molmil-images/mine/2vu3) | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | Descriptor: | 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide, CELL DIVISION PROTEIN KINASE 2 | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-20 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
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2VV9
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![BU of 2vv9 by Molmil](/molmil-images/mine/2vv9) | CDK2 in complex with an imidazole piperazine | Descriptor: | 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol, CELL DIVISION PROTEIN KINASE 2 | Authors: | Acton, D.G, Anderson, M, Andrews, D.M, Barker, A.J, Brassington, C.A, Finlay, M.R, Fisher, E, Gerhardt, S, Graham, M.A, Green, C.P, Heaton, D.W, Loddick, S.A, Morgentin, R, Read, J, Roberts, A, Stanway, J, Tucker, J.A, Weir, H.M. | Deposit date: | 2008-06-04 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Imidazole Piperazines: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors with a Novel Binding Mode. Bioorg.Med.Chem.Lett., 18, 2008
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