1DAY
| CRYSTAL STRUCTURE OF A BINARY COMPLEX OF PROTEIN KINASE CK2 (ALPHA-SUBUNIT) AND MG-GMPPNP | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, PROTEIN KINASE CK2 | Authors: | Niefind, K, Puetter, M, Guerra, B, Issinger, O.G, Schomburg, D. | Deposit date: | 1999-11-01 | Release date: | 2000-05-03 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | GTP plus water mimic ATP in the active site of protein kinase CK2. Nat.Struct.Biol., 6, 1999
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1DAW
| CRYSTAL STRUCTURE OF A BINARY COMPLEX OF PROTEIN KINASE CK2 (ALPHA-SUBUNIT) AND MG-AMPPNP | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, PROTEIN KINASE CK2 | Authors: | Niefind, K, Puetter, M, Guerra, B, Issinger, O.G, Schomburg, D. | Deposit date: | 1999-11-01 | Release date: | 2000-05-03 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | GTP plus water mimic ATP in the active site of protein kinase CK2. Nat.Struct.Biol., 6, 1999
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1D76
| CRYSTAL AND MOLECULAR STRUCTURE OF A DNA FRAGMENT CONTAINING A 2-AMINO ADENINE MODIFICATION: THE RELATIONSHIP BETWEEN CONFORMATION, PACKING, AND HYDRATION IN Z-DNA HEXAMERS | Descriptor: | DNA (5'-D(*CP*GP*UP*(1AP)P*CP*G)-3') | Authors: | Schneider, B, Ginell, S.L, Jones, R, Gaffney, B, Berman, H.M. | Deposit date: | 1992-05-19 | Release date: | 1992-09-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal and molecular structure of a DNA fragment containing a 2-aminoadenine modification: the relationship between conformation, packing, and hydration in Z-DNA hexamers. Biochemistry, 31, 1992
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1D58
| THE MOLECULAR STRUCTURE OF A 4'-EPIADRIAMYCIN COMPLEX WITH D(TGATCA) AT 1.7 ANGSTROM RESOLUTION-COMPARISON WITH THE STRUCTURE OF 4'-EPIADRIAMYCIN D(TGTACA) AND D(CGATCG) COMPLEXES | Descriptor: | 4'-EPIDOXORUBICIN, DNA (5'-D(*TP*GP*AP*TP*CP*A)-3') | Authors: | Langlois D'Estaintot, B, Gallois, B, Brown, T, Hunter, W.N. | Deposit date: | 1992-02-20 | Release date: | 1992-10-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The molecular structure of a 4'-epiadriamycin complex with d(TGATCA) at 1.7A resolution: comparison with the structure of 4'-epiadriamycin d(TGTACA) and d(CGATCG) complexes. Nucleic Acids Res., 20, 1992
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1DN5
| SOLVATION OF THE LEFT-HANDED HEXAMER D(5BRC-G-5BRC-G-5BRC-G) IN CRYSTALS GROWN AT TWO TEMPERATURES | Descriptor: | DNA (5'-D(*(CBR)P*GP*(CBR)P*GP*(CBR)P*G)-3') | Authors: | Chevrier, B, Dock, A.C, Hartmann, B, Leng, M, Moras, D, Thuong, M.T, Westhof, E. | Deposit date: | 1986-12-01 | Release date: | 1987-04-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Solvation of the left-handed hexamer d(5BrC-G-5BrC-G-5 BrC-G) in crystals grown at two temperatures. J.Mol.Biol., 188, 1986
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1DN4
| SOLVATION OF THE LEFT-HANDED HEXAMER D(5BRC-G-5BRC-G-5BRC-G) IN CRYSTALS GROWN AT TWO TEMPERATURES | Descriptor: | DNA (5'-D(*(CBR)P*GP*(CBR)P*GP*(CBR)P*G)-3') | Authors: | Chevrier, B, Dock, A.C, Hartmann, B, Leng, M, Moras, D, Thuong, M.T, Westhof, E. | Deposit date: | 1986-12-01 | Release date: | 1987-04-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Solvation of the left-handed hexamer d(5BrC-G-5BrC-G-5 BrC-G) in crystals grown at two temperatures. J.Mol.Biol., 188, 1986
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1COS
| CRYSTAL STRUCTURE OF A SYNTHETIC TRIPLE-STRANDED ALPHA-HELICAL BUNDLE | Descriptor: | COILED SERINE | Authors: | Lovejoy, B, Choe, S, Cascio, D, Mcrorie, D.K, Degrado, W, Eisenberg, D. | Deposit date: | 1993-01-22 | Release date: | 1993-10-31 | Last modified: | 2019-08-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of a synthetic triple-stranded alpha-helical bundle. Science, 259, 1993
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1COH
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1DAT
| CUBIC CRYSTAL STRUCTURE RECOMBINANT HORSE L APOFERRITIN | Descriptor: | CADMIUM ION, L FERRITIN | Authors: | Gallois, B, Granier, T, Langlois D'Estaintot, B, Crichton, R.R, Roland, F. | Deposit date: | 1996-11-14 | Release date: | 1997-03-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | X-ray structure of recombinant horse L-chain apoferritin at 2.0 angstrom resolution: Implications for stability and function. J.Biol.Inorg.Chem., 2, 1997
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1DFJ
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4UWF
| Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | Descriptor: | (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3 | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | Deposit date: | 2014-08-12 | Release date: | 2014-11-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors. J.Med.Chem., 58, 2015
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4UWG
| Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | Descriptor: | (8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | Deposit date: | 2014-08-12 | Release date: | 2014-11-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors. J.Med.Chem., 58, 2015
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4WR2
| Crystal structure of a putative pyrimidine-specific ribonucleoside hydrolase (RihA) Protein from Shewanella loihica PV-4 (SHEW_0697, Target PSI-029635) with divalent cation and PEG 400 bound at the active site | Descriptor: | CALCIUM ION, PENTAETHYLENE GLYCOL, Pyrimidine-specific ribonucleoside hydrolase RihA | Authors: | Himmel, D.M, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Seidel, R.D, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2014-10-22 | Release date: | 2014-11-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of a putative pyrimidine-specific ribonucleoside hydrolase (RihA) Protein from Shewanella loihica PV-4 (SHEW_0697, Target PSI-029635) with divalent cation and PEG 400 bound at the active site To be published
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4UWH
| Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | Descriptor: | (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SODIUM ION | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | Deposit date: | 2014-08-12 | Release date: | 2014-11-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors. J.Med.Chem., 58, 2015
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4UWK
| Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | Descriptor: | (2S)-1-[(5-chloro-2-thienyl)methyl]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidin-6-one, GLYCEROL, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, ... | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | Deposit date: | 2014-08-12 | Release date: | 2014-11-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors. J.Med.Chem., 58, 2015
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1BKJ
| NADPH:FMN OXIDOREDUCTASE FROM VIBRIO HARVEYI | Descriptor: | FLAVIN MONONUCLEOTIDE, NADPH-FLAVIN OXIDOREDUCTASE, PHOSPHATE ION | Authors: | Tanner, J.J, Lei, B, TU, S.-C, Krause, K.L. | Deposit date: | 1998-07-08 | Release date: | 1999-01-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Flavin reductase P: structure of a dimeric enzyme that reduces flavin. Biochemistry, 35, 1996
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1CMR
| NMR SOLUTION STRUCTURE OF A CHIMERIC PROTEIN, DESIGNED BY TRANSFERRING A FUNCTIONAL SNAKE BETA-HAIRPIN INTO A SCORPION ALPHA/BETA SCAFFOLD (PH 3.5, 20C), NMR, 18 STRUCTURES | Descriptor: | CHARYBDOTOXIN, ALPHA CHIMERA | Authors: | Zinn-Justin, S, Guenneugues, M, Drakopoulou, E, Gilquin, B, Vita, C, Menez, A. | Deposit date: | 1996-03-15 | Release date: | 1996-08-01 | Last modified: | 2021-11-03 | Method: | SOLUTION NMR | Cite: | Transfer of a beta-hairpin from the functional site of snake curaremimetic toxins to the alpha/beta scaffold of scorpion toxins: three-dimensional solution structure of the chimeric protein. Biochemistry, 35, 1996
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1D4L
| HIV-1 PROTEASE COMPLEXED WITH A MACROCYCLIC PEPTIDOMIMETIC INHIBITOR | Descriptor: | (10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENESULFONYL-1''-AMINO-3''-METHYLBUTYL)ETHYL]-8,11-DIOXO-10-ISOPROPYL-2-OXA-9,12-DIAZABICYCLO [13.2.2]NONADECA-15,17,18-TRIENE, HIV-1 PROTEASE, SULFATE ION | Authors: | Tyndall, J.D, Reid, R.C, Tyssen, D.P, Jardine, D.K, Todd, B, Passmore, M, March, D.R, Pattenden, L.K, Alewood, D, Hu, S.H, Alewood, P.F, Birch, C.J, Martin, J.L, Fairlie, D.P. | Deposit date: | 1999-10-04 | Release date: | 2000-10-11 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Synthesis, stability, antiviral activity, and protease-bound structures of substrate-mimicking constrained macrocyclic inhibitors of HIV-1 protease. J.Med.Chem., 43, 2000
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1D4K
| HIV-1 PROTEASE COMPLEXED WITH A MACROCYCLIC PEPTIDOMIMETIC INHIBITOR | Descriptor: | HIV-1 PROTEASE, N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL-(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANEAMIDE, SULFATE ION | Authors: | Tyndall, J.D, Reid, R.C, Tyssen, D.P, Jardine, D.K, Todd, B, Passmore, M, March, D.R, Pattenden, L.K, Alewood, D, Hu, S.H, Alewood, P.F, Birch, C.J, Martin, J.L, Fairlie, D.P. | Deposit date: | 1999-10-04 | Release date: | 2000-10-11 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthesis, stability, antiviral activity, and protease-bound structures of substrate-mimicking constrained macrocyclic inhibitors of HIV-1 protease. J.Med.Chem., 43, 2000
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1D67
| THE MOLECULAR STRUCTURE OF AN IDARUBICIN-D(TGATCA) COMPLEX AT HIGH RESOLUTION | Descriptor: | DNA (5'-D(*TP*GP*AP*TP*CP*A)-3'), IDARUBICIN | Authors: | Gallois, B, Langlois D'Estaintot, B, Brown, T, Hunter, W.N. | Deposit date: | 1992-03-31 | Release date: | 1993-07-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The structure of an idarubicin-d(TGATCA) complex at high resolution. Acta Crystallogr.,Sect.D, 49, 1993
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1CP6
| 1-BUTANEBORONIC ACID BINDING TO AEROMONAS PROTEOLYTICA AMINOPEPTIDASE | Descriptor: | 1-BUTANE BORONIC ACID, PROTEIN (AMINOPEPTIDASE), ZINC ION | Authors: | Depaola, C.C, Bennett, B, Holz, R.C, Ringe, D, Petsko, G.A. | Deposit date: | 1999-06-08 | Release date: | 1999-06-17 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 1-Butaneboronic acid binding to Aeromonas proteolytica aminopeptidase: a case of arrested development. Biochemistry, 38, 1999
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4XYC
| NANOMOLAR INHIBITORS OF MYCOBACTERIUM TUBERCULOSIS GLUTAMINE SYNTHETASE 1: SYNTHESIS, BIOLOGICAL EVALUATION AND X-RAY CRYSTALLOGRAPHIC STUDIES | Descriptor: | 9-phenyl-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one, Glutamine synthetase 1 | Authors: | Couturier, C, Silve, S, Morales, R, Ppessegue, B, Llopart, S, Nair, A, Bauer, A, Scheiper, B, poeverlein, c, Ganzhorn, A, Lagrange, S, Bacque, E. | Deposit date: | 2015-02-02 | Release date: | 2015-03-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Nanomolar inhibitors of Mycobacterium tuberculosis glutamine synthetase 1: Synthesis, biological evaluation and X-ray crystallographic studies. Bioorg.Med.Chem.Lett., 25, 2015
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4RPF
| Crystal structure of homoserine kinase from Yersinia pestis Nepal516, NYSGRC target 032715 | Descriptor: | CITRIC ACID, Homoserine kinase | Authors: | Ptskovsky, Y, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2014-10-30 | Release date: | 2014-11-12 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of Homoserine Kinase from Yersinia Pestis Nepal516, Nysgrc Target 032715 To be Published
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4TU0
| CRYSTAL STRUCTURE OF CHIKUNGUNYA VIRUS NSP3 MACRO DOMAIN IN COMPLEX WITH A 2'-5' OLIGOADENYLATE TRIMER | Descriptor: | 2'-5' OLIGOADENYLATE TRIMER, DI(HYDROXYETHYL)ETHER, Non-structural polyprotein 3 | Authors: | Morin, B, Ferron, f.p, Malet, h, Coutard, b, Canard, b. | Deposit date: | 2014-06-23 | Release date: | 2014-07-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | CRYSTAL STRUCTURE OF CHIKUNGUNYA VIRUS NSP3 MACRO DOMAIN IN COMPLEX WITH A 2'-5' OLIGOADENYLATE TRIMER TO BE PUBLISHED
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4TYM
| Crystal structure of purine nucleoside phosphorylase from Streptococcus agalactiae 2603V/R, NYSGRC Target 030935 | Descriptor: | Purine nucleoside phosphorylase DeoD-type, SULFATE ION | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2014-07-08 | Release date: | 2014-07-23 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.399 Å) | Cite: | Crystal structure of purine nucleoside phosphorylase from Streptococcus agalactiae 2603V/R, NYSGRC Target 030935. To Be Published
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