Author results

4KTD
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FAB FRAGMENT OF HIV VACCINE-ELICITED CD4BS-DIRECTED ANTIBODY, GE136, FROM NON-HUMAN PRIMATE
Descriptor:GE136 Heavy Chain Fab, GE136 Light Chain Fab, SULFATE ION, ...
Authors:Poulsen, C., Tran, K., Standfield, R., Wyatt, R.T.
Deposit date:2013-05-20
Release date:2014-02-05
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Vaccine-elicited primate antibodies use a distinct approach to the HIV-1 primary receptor binding site informing vaccine redesign.
Proc.Natl.Acad.Sci.USA, 111, 2014
4KTE
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FAB FRAGMENT OF HIV VACCINE-ELICITED CD4BS-DIRECTED ANTIBODY, GE148, FROM NON-HUMAN PRIMATE
Descriptor:GE148 Heavy Chain Fab, GE148 Light Chain Fab, SULFATE ION, ...
Authors:Poulsen, C., Tran, K., Stanfield, R., Wyatt, R.T.
Deposit date:2013-05-20
Release date:2014-02-05
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Vaccine-elicited primate antibodies use a distinct approach to the HIV-1 primary receptor binding site informing vaccine redesign.
Proc.Natl.Acad.Sci.USA, 111, 2014
2HDJ
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CRYSTAL STRUCTURE OF HUMAN TYPE 3 3ALPHA-HYDROXYSTEROID DEHYDROGENASE IN COMPLEX WITH NADP(H)
Descriptor:Aldo-keto reductase family 1 member C2, SULFATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Faucher, F., Pereira de Jesus-Tran, K., Cantin, L., Luu-the, V., Labrie, F., Breton, R.
Deposit date:2006-06-20
Release date:2006-12-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structures of Mouse 17alpha-Hydroxysteroid Dehydrogenase (Apoenzyme and Enzyme-NADP(H) Binary Complex): Identification of Molecular Determinants Responsible for the Unique 17alpha-reductive Activity of this Enzyme.
J.Mol.Biol., 364, 2006
2IPJ
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CRYSTAL STRUCTURE OF H3ALPHA-HYDROXYSTEROID DEHYDROGENASE TYPE 3 MUTANT Y24A IN COMPLEX WITH NADP+ AND EPI-TESTOSTERONE
Descriptor:Aldo-keto reductase family 1 member C2, SULFATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Faucher, F., Cantin, L., Pereira de Jesus-Tran, K., Luu-the, V., Labrie, F., Breton, R.
Deposit date:2006-10-12
Release date:2007-06-19
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Mouse 17alpha-Hydroxysteroid Dehydrogenase (AKR1C21) Binds Steroids Differently from other Aldo-keto Reductases: Identification and Characterization of Amino Acid Residues Critical for Substrate Binding.
J.Mol.Biol., 369, 2007
2HE5
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CRYSTAL STRUCTURE OF 17ALPHA-HYDROXYSTEROID DEHYDROGENASE IN BINARY COMPLEX WITH NADP(H) IN AN OPEN CONFORMATION
Descriptor:Aldo-keto reductase family 1, member C21, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Faucher, F., Pereira de Jesus-Tran, K., Cantin, L., Luu-the, V., Labrie, F., Breton, R.
Deposit date:2006-06-21
Release date:2006-12-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structures of Mouse 17alpha-Hydroxysteroid Dehydrogenase (Apoenzyme and Enzyme-NADP(H) Binary Complex): Identification of Molecular Determinants Responsible for the Unique 17alpha-reductive Activity of this Enzyme.
J.Mol.Biol., 364, 2006
2HE8
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CRYSTAL STRUCTURE OF 17ALPHA-HYDROXYSTEROID DEHYDROGENASE IN ITS APO-FORM
Descriptor:Aldo-keto reductase family 1, member C21, ACETATE ION, ...
Authors:Faucher, F., Pereira de Jesus-Tran, K., Cantin, L., Luu-the, V., Labrie, F., Breton, R.
Deposit date:2006-06-21
Release date:2006-12-05
Last modified:2011-10-05
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structures of Mouse 17alpha-Hydroxysteroid Dehydrogenase (Apoenzyme and Enzyme-NADP(H) Binary Complex): Identification of Molecular Determinants Responsible for the Unique 17alpha-reductive Activity of this Enzyme.
J.Mol.Biol., 364, 2006
2HEJ
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CRYSTAL STRUCTURE OF 17ALPHA-HYDROXYSTEROID DEHYDROGENASE IN COMPLEX WITH NADP(H) IN A CLOSED CONFORMATION
Descriptor:Aldo-keto reductase family 1, member C21, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Faucher, F., Pereira de Jesus-Tran, K., Cantin, L., Luu-the, V., Labrie, F., Breton, R.
Deposit date:2006-06-21
Release date:2006-12-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Crystal Structures of Mouse 17alpha-Hydroxysteroid Dehydrogenase (Apoenzyme and Enzyme-NADP(H) Binary Complex): Identification of Molecular Determinants Responsible for the Unique 17alpha-reductive Activity of this Enzyme.
J.Mol.Biol., 364, 2006
2IPF
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CRYSTAL STRUCTURE OF 17ALPHA-HYDROXYSTEROID DEHYDROGENASE IN COMPLEX WITH NADP+ AND EPI-TESTOSTERONE
Descriptor:(3(17)alpha-hydroxysteroid dehydrogenase), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE, ...
Authors:Faucher, F., Cantin, L., Pereira de Jesus-Tran, K., Luu-the, V., Labrie, F., Breton, R.
Deposit date:2006-10-12
Release date:2007-06-19
Last modified:2012-05-16
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Mouse 17alpha-Hydroxysteroid Dehydrogenase (AKR1C21) Binds Steroids Differently from other Aldo-keto Reductases: Identification and Characterization of Amino Acid Residues Critical for Substrate Binding.
J.Mol.Biol., 369, 2007
2IPG
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CRYSTAL STRUCTURE OF 17ALPHA-HYDROXYSTEROID DEHYDROGENASE MUTANT K31A IN COMPLEX WITH NADP+ AND EPI-TESTOSTERONE
Descriptor:3(17)alpha-hydroxysteroid dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE, ...
Authors:Faucher, F., Cantin, L., Pereira de Jesus-Tran, K., Lemieux, M., Luu-the, V., Labrie, F., Breton, R.
Deposit date:2006-10-12
Release date:2007-06-19
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Mouse 17alpha-Hydroxysteroid Dehydrogenase (AKR1C21) Binds Steroids Differently from other Aldo-keto Reductases: Identification and Characterization of Amino Acid Residues Critical for Substrate Binding.
J.Mol.Biol., 369, 2007
4Q2Z
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FAB FRAGMENT OF HIV VACCINE-ELICITED CD4BS-DIRECTED ANTIBODY, GE356, FROM A NON-HUMAN PRIMATE
Descriptor:Heavy chain of Fab fragment of HIV vaccine-elicited CD4bs-directed antibody, Light chain of Fab fragment of HIV vaccine-elicited CD4bs-directed antibody
Authors:Navis, M., Tran, K., Bale, S., Phad, G., Guenaga, J., Wilson, R., Soldemo, M., McKee, K., Sundling, C., Mascola, J., Li, Y., Wyatt, R.T., Hedestam, G.B.K.
Deposit date:2014-04-10
Release date:2014-09-17
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:HIV-1 Receptor Binding Site-Directed Antibodies Using a VH1-2 Gene Segment Orthologue Are Activated by Env Trimer Immunization.
Plos Pathog., 10, 2014
1SVD
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THE STRUCTURE OF HALOTHIOBACILLUS NEAPOLITANUS RUBISCO
Descriptor:ribulose-1,5-bisphosphate carboxylase/oxygenase large subunit, Ribulose bisphosphate carboxylase small chain, SULFATE ION, ...
Authors:Kerfeld, C.A., Sawaya, M.R., Pashkov, I., Cannon, G., Williams, E., Tran, K., Yeates, T.O.
Deposit date:2004-03-29
Release date:2005-04-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The structure of Halothiobacillus neapolitanus RuBisCo
To be Published
2AM9
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CRYSTAL STRUCTURE OF HUMAN ANDROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH TESTOSTERONE
Descriptor:Androgen receptor, SULFATE ION, TESTOSTERONE, ...
Authors:Pereira de Jesus-Tran, K., Cote, P.-L., Cantin, L., Blanchet, J., Labrie, F., Breton, R.
Deposit date:2005-08-09
Release date:2006-05-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Comparison of crystal structures of human androgen receptor ligand-binding domain complexed with various agonists reveals molecular determinants responsible for binding affinity.
Protein Sci., 15, 2006
2AMA
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CRYSTAL STRUCTURE OF HUMAN ANDROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH DIHYDROTESTOSTERONE
Descriptor:Androgen receptor, SULFATE ION, 5-ALPHA-DIHYDROTESTOSTERONE
Authors:Pereira de Jesus-Tran, K., Cote, P.-L., Cantin, L., Blanchet, J., Labrie, F., Breton, R.
Deposit date:2005-08-09
Release date:2006-05-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Comparison of crystal structures of human androgen receptor ligand-binding domain complexed with various agonists reveals molecular determinants responsible for binding affinity.
Protein Sci., 15, 2006
2AMB
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CRYSTAL STRUCTURE OF HUMAN ANDROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH TETRAHYDROGESTRINONE
Descriptor:Androgen receptor, SULFATE ION, 17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-3-ONE, ...
Authors:Pereira de Jesus-Tran, K., Cote, P.-L., Cantin, L., Blanchet, J., Labrie, F., Breton, R.
Deposit date:2005-08-09
Release date:2006-05-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Comparison of crystal structures of human androgen receptor ligand-binding domain complexed with various agonists reveals molecular determinants responsible for binding affinity.
Protein Sci., 15, 2006
1XJB
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CRYSTAL STRUCTURE OF HUMAN TYPE 3 3ALPHA-HYDROXYSTEROID DEHYDROGENASE IN COMPLEX WITH NADP(H), CITRATE AND ACETATE MOLECULES
Descriptor:Aldo-keto reductase family 1 member C2, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Couture, J.-F., Pereira de Jesus-Tran, K., Roy, A.-M., Legrand, P., Cantin, L., Cote, P.-L., Luu-The, V., Labrie, F., Breton, R.
Deposit date:2004-09-23
Release date:2005-06-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Comparison of crystal structures of human type 3 3alpha-hydroxysteroid dehydrogenase reveals an "induced-fit" mechanism and a conserved basic motif involved in the binding of androgen
Protein Sci., 14, 2005
2PNU
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CRYSTAL STRUCTURE OF HUMAN ANDROGEN RECEPTOR LIGAND-BINDING DOMAIN IN COMPLEX WITH EM-5744
Descriptor:Androgen receptor, SULFATE ION, (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE, ...
Authors:Cantin, L., Faucher, F., Couture, J.F., Pereira de Jesus-Tran, K., Legrand, P., Ciobanu, C.L., Singh, S.M., Labrie, F., Breton, R.
Deposit date:2007-04-25
Release date:2007-09-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural Characterization of the Human Androgen Receptor Ligand-binding Domain Complexed with EM5744, a Rationally Designed Steroidal Ligand Bearing a Bulky Chain Directed toward Helix 12.
J.Biol.Chem., 282, 2007
1PM5
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CRYSTAL STRUCTURE OF WILD TYPE LACTOCOCCUS LACTIS FPG COMPLEXED TO A TETRAHYDROFURAN CONTAINING DNA
Descriptor:DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3'), Formamidopyrimidine-DNA glycosylase, ...
Authors:Pereira de Jesus-Tran, K., Serre, L., Zelwer, C., Castaing, B.
Deposit date:2003-06-10
Release date:2004-07-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural insights into abasic site for Fpg specific binding and catalysis: comparative high-resolution crystallographic studies of Fpg bound to various models of abasic site analogues-containing DNA.
Nucleic Acids Res., 33, 2005
5HG5
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EGFR (L858R, T790M, V948R) IN COMPLEX WITH N-{3-[(2-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)OXY]PHENYL}PROP-2-ENAMIDE
Descriptor:Epidermal growth factor receptor, N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide, SULFATE ION, ...
Authors:Gajiwala, K.S.
Deposit date:2016-01-08
Release date:2016-02-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
5HG7
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EGFR (L858R, T790M, V948R) IN COMPLEX WITH 1-{(3R,4R)-3-[5-CHLORO-2-(1-METHYL-1H-PYRAZOL-4-YLAMINO)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YLOXYMETHYL]-4-METHOXY-PYRROLIDIN-1-YL}PROPENONE (PF-06459988)
Descriptor:Epidermal growth factor receptor, 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one, SULFATE ION
Authors:Gajiwala, K.S.
Deposit date:2016-01-08
Release date:2016-01-27
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
5HG8
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EGFR (L858R, T790M, V948R) IN COMPLEX WITH N-[3-({2-[(1-METHYL-1H-PYRAZOL-4-YL)AMINO]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL}OXY)PHENYL]PROP-2-ENAMIDE
Descriptor:Epidermal growth factor receptor, N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide, SULFATE ION, ...
Authors:Gajiwala, K.S.
Deposit date:2016-01-08
Release date:2016-02-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
5HG9
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EGFR (L858R, T790M, V948R) IN COMPLEX WITH 1-[(3R,4R)-3-[({2-[(1-METHYL-1H-PYRAZOL-4-YL)AMINO]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL}OXY)METHYL]-4-(TRIFLUOROMETHYL)PYRROLIDIN-1-YL]PROP-2-EN-1-ONE
Descriptor:Epidermal growth factor receptor, 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one, SULFATE ION, ...
Authors:Gajiwala, K.S.
Deposit date:2016-01-08
Release date:2016-02-03
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
3RWP
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DISCOVERY OF A NOVEL, POTENT AND SELECTIVE INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT KINASE (PDK1)
Descriptor:3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ...
Authors:Greasley, S.E., Hickey, M., Ferre, R.-A., Krauss, M., Cronin, C.
Deposit date:2011-05-09
Release date:2011-11-16
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery of Novel, Potent, and Selective Inhibitors of 3-Phosphoinositide-Dependent Kinase (PDK1).
J.Med.Chem., 54, 2011
3RWQ
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DISCOVERY OF A NOVEL, POTENT AND SELECTIVE INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT KINASE (PDK1)
Descriptor:3-phosphoinositide-dependent protein kinase 1, [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone, GLYCEROL, ...
Authors:Kazmirski, S., Kohls, D.
Deposit date:2011-05-09
Release date:2011-11-16
Last modified:2011-12-28
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of Novel, Potent, and Selective Inhibitors of 3-Phosphoinositide-Dependent Kinase (PDK1).
J.Med.Chem., 54, 2011
4NFO
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CRYSTAL STRUCTURE ANALYSIS OF THE 16MER GCAGACUUAAGUCUGC
Descriptor:GCAGACUUAAGUCUGC, SPERMINE
Authors:Beal, P.A., Fisher, A.J., Phelps, K.J., Ibarra-Soza, J.M., Zheng, Y.
Deposit date:2013-10-31
Release date:2014-07-02
Last modified:2014-09-03
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Click Modification of RNA at Adenosine: Structure and Reactivity of 7-Ethynyl- and 7-Triazolyl-8-aza-7-deazaadenosine in RNA.
Acs Chem.Biol., 9, 2014
4NFP
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CRYSTAL STRUCTURE ANALYSIS OF THE 16MER GCAGNCUUAAGUCUGC CONTAINING 8-AZA-7-DEAZA-7-ETHYNYL ADENOSINE
Descriptor:GCAG(A7E)CUUAAGUCUGC, FORMAMIDE
Authors:Beal, P.A., Fisher, A.J., Phelps, K.J., Ibarra-Soza, J.M., Zheng, Y.
Deposit date:2013-10-31
Release date:2014-07-02
Last modified:2014-09-03
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Click Modification of RNA at Adenosine: Structure and Reactivity of 7-Ethynyl- and 7-Triazolyl-8-aza-7-deazaadenosine in RNA.
Acs Chem.Biol., 9, 2014
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