6SOT
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![BU of 6sot by Molmil](/molmil-images/mine/6sot) | Fragment N11290a in complex with MAP kinase p38-alpha | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methylphenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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1SFJ
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![BU of 1sfj by Molmil](/molmil-images/mine/1sfj) | 2.4A Crystal structure of Staphylococcus aureus type I 3-dehydroquinase, with 3-dehydroquinate bound | Descriptor: | 3-DEHYDROSHIKIMATE, 3-dehydroquinate dehydratase | Authors: | Nichols, C.E, Lockyer, M, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2004-02-19 | Release date: | 2004-10-12 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures of Staphylococcus aureus type I dehydroquinase from enzyme turnover experiments Proteins, 56, 2004
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1SFL
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![BU of 1sfl by Molmil](/molmil-images/mine/1sfl) | 1.9A Crystal structure of Staphylococcus aureus type I 3-dehydroquinase, apo form | Descriptor: | 3-dehydroquinate dehydratase | Authors: | Nichols, C.E, Lockyer, M, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2004-02-20 | Release date: | 2004-10-19 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of Staphylococcus aureus type I dehydroquinase from enzyme turnover experiments. Proteins, 56, 2004
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1T4D
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![BU of 1t4d by Molmil](/molmil-images/mine/1t4d) | Crystal structure of Escherichia coli aspartate beta-semialdehyde dehydrogenase (EcASADH), at 1.95 Angstrom resolution | Descriptor: | Aspartate-semialdehyde dehydrogenase | Authors: | Nichols, C.E, Dhaliwal, B, Lockyer, M, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2004-04-29 | Release date: | 2004-08-17 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | High-resolution Structures Reveal Details of Domain Closure and "Half-of-sites-reactivity" in Escherichia coli Aspartate beta-Semialdehyde Dehydrogenase. J.Mol.Biol., 341, 2004
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1T4B
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![BU of 1t4b by Molmil](/molmil-images/mine/1t4b) | 1.6 Angstrom structure of Esherichia coli aspartate-semialdehyde dehydrogenase. | Descriptor: | Aspartate-semialdehyde dehydrogenase, SODIUM ION | Authors: | Nichols, C.E, Dhaliwal, B, Lockyer, M, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2004-04-29 | Release date: | 2004-07-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | High-resolution Structures Reveal Details of Domain Closure and "Half-of-sites-reactivity" in Escherichia coli Aspartate beta-Semialdehyde Dehydrogenase. J.Mol.Biol., 341, 2004
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1SG6
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![BU of 1sg6 by Molmil](/molmil-images/mine/1sg6) | Crystal structure of Aspergillus nidulans 3-dehydroquinate synthase (AnDHQS) in complex with Zn2+ and NAD+, at 1.7D | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pentafunctional AROM polypeptide, ZINC ION | Authors: | Nichols, C.E, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2004-02-23 | Release date: | 2004-08-31 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of the 'open' form of Aspergillus nidulans 3-dehydroquinate synthase at 1.7 A resolution from crystals grown following enzyme turnover. Acta Crystallogr.,Sect.D, 60, 2004
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1NVD
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![BU of 1nvd by Molmil](/molmil-images/mine/1nvd) | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and carbaphosphonate | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, ZINC ION, ... | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2003-02-03 | Release date: | 2003-03-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase J.MOL.BIOL., 327, 2003
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1NR5
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![BU of 1nr5 by Molmil](/molmil-images/mine/1nr5) | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+, NAD and carbaphosphonate | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, COBALT (II) ION, ... | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2003-01-23 | Release date: | 2003-03-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase J.MOL.BIOL., 327, 2003
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1NVE
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![BU of 1nve by Molmil](/molmil-images/mine/1nve) | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and NAD | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2003-02-03 | Release date: | 2003-03-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase J.MOL.BIOL., 327, 2003
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1NVB
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![BU of 1nvb by Molmil](/molmil-images/mine/1nvb) | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and carbaphosphonate | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2003-02-03 | Release date: | 2003-03-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase J.MOL.BIOL., 327, 2003
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1NRX
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![BU of 1nrx by Molmil](/molmil-images/mine/1nrx) | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and NAD | Descriptor: | 3-dehydroquinate synthase, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2003-01-26 | Release date: | 2003-03-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase J.MOL.BIOL., 327, 2003
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1NVA
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![BU of 1nva by Molmil](/molmil-images/mine/1nva) | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and ADP | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2003-02-03 | Release date: | 2003-03-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase J.MOL.BIOL., 327, 2003
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1NVF
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![BU of 1nvf by Molmil](/molmil-images/mine/1nvf) | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+, ADP and carbaphosphonate | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2003-02-03 | Release date: | 2003-03-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase J.MOL.BIOL., 327, 2003
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1NUA
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![BU of 1nua by Molmil](/molmil-images/mine/1nua) | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, ZINC ION | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2003-01-31 | Release date: | 2003-03-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase J.MOL.BIOL., 327, 2003
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6ZLR
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![BU of 6zlr by Molmil](/molmil-images/mine/6zlr) | |
1S1X
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![BU of 1s1x by Molmil](/molmil-images/mine/1s1x) | Crystal structure of V108I mutant HIV-1 reverse transcriptase in complex with nevirapine | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, Reverse transcriptase | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | Deposit date: | 2004-01-07 | Release date: | 2004-06-29 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors J.Mol.Biol., 336, 2004
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1S1T
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![BU of 1s1t by Molmil](/molmil-images/mine/1s1t) | Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with UC-781 | Descriptor: | 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE, PHOSPHATE ION, Reverse transcriptase | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | Deposit date: | 2004-01-07 | Release date: | 2004-06-29 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors J.Mol.Biol., 336, 2004
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1S1U
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![BU of 1s1u by Molmil](/molmil-images/mine/1s1u) | Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with nevirapine | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, Reverse transcriptase | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | Deposit date: | 2004-01-07 | Release date: | 2004-06-29 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors J.Mol.Biol., 336, 2004
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1S1W
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![BU of 1s1w by Molmil](/molmil-images/mine/1s1w) | Crystal structure of V106A mutant HIV-1 reverse transcriptase in complex with UC-781 | Descriptor: | 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE, Reverse transcriptase | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | Deposit date: | 2004-01-07 | Release date: | 2004-06-29 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors J.Mol.Biol., 336, 2004
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1S1V
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![BU of 1s1v by Molmil](/molmil-images/mine/1s1v) | Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with TNK-651 | Descriptor: | 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL, Reverse transcriptase | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | Deposit date: | 2004-01-07 | Release date: | 2004-06-29 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors J.Mol.Biol., 336, 2004
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2OPR
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![BU of 2opr by Molmil](/molmil-images/mine/2opr) | Crystal Structure of K101E Mutant HIV-1 Reverse Transcriptase in Complex with GW420867X. | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Short, S.A, Chan, J.H, Kleim, J, Stammers, D.K. | Deposit date: | 2007-01-30 | Release date: | 2007-05-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases. J.Med.Chem., 50, 2007
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2OPS
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![BU of 2ops by Molmil](/molmil-images/mine/2ops) | Crystal Structure of Y188C Mutant HIV-1 Reverse Transcriptase in Complex with GW420867X. | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Short, S.A, Chan, J.H, Kleim, J, Stammers, D.K. | Deposit date: | 2007-01-30 | Release date: | 2007-05-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases. J.Med.Chem., 50, 2007
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2OPQ
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![BU of 2opq by Molmil](/molmil-images/mine/2opq) | Crystal Structure of L100I Mutant HIV-1 Reverse Transcriptase in Complex with GW420867X. | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Short, S.A, Chan, J.H, Kleim, J, Stammers, D.K. | Deposit date: | 2007-01-30 | Release date: | 2007-05-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases. J.Med.Chem., 50, 2007
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2OPP
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![BU of 2opp by Molmil](/molmil-images/mine/2opp) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with GW420867X. | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Chan, S.J.H, Kleim, J, Stammers, D.K. | Deposit date: | 2007-01-30 | Release date: | 2007-05-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases. J.Med.Chem., 50, 2007
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2BKA
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![BU of 2bka by Molmil](/molmil-images/mine/2bka) | CC3(TIP30)Crystal Structure | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | El Omari, K, Bird, L.E, Nichols, C.E, Ren, J, Stammers, D.K. | Deposit date: | 2005-02-14 | Release date: | 2005-02-21 | Last modified: | 2016-12-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal Structure of Cc3 (Tip30): Implications for its Role as a Tumor Suppressor J.Biol.Chem., 280, 2005
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