3S7A
 
 | | Human dihydrofolate reductase binary complex with PT684 | | Descriptor: | 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid, Dihydrofolate reductase, SULFATE ION | | Authors: | Cody, V, Pace, J, Nowak, J. | | Deposit date: | 2011-05-26 | | Release date: | 2011-10-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural analysis of human dihydrofolate reductase as a binary complex with the potent and selective inhibitor 2,4-diamino-6-{2'-O-(3-carboxypropyl)oxydibenz[b,f]-azepin-5-yl}methylpteridine reveals an unusual binding mode.
Acta Crystallogr.,Sect.D, 67, 2011
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3S3V
 | | human dihydrofolate reductase Q35K/N64F double mutant binary complex with trimethoprim | | Descriptor: | Dihydrofolate reductase, SULFATE ION, TRIMETHOPRIM | | Authors: | Cody, V, Pace, J, Piraino, J, Queener, S.F. | | Deposit date: | 2011-05-18 | | Release date: | 2011-09-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Crystallographic analysis reveals a novel second binding site for trimethoprim in active site double mutants of human dihydrofolate reductase.
J.Struct.Biol., 176, 2011
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3TD8
 | | Structural Analysis of Pneumocystis carinii Dihydrofolate Reductase Complex with NADPH and 2,4-diamino-5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-methoxybenzyl]pyrido[2,3-d]pyrimidine | | Descriptor: | 6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V, Pace, J, Stewart, E. | | Deposit date: | 2011-08-10 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural analysis of Pneumocystis cariniidihydrofolate reductase complexed with NADPH and 2,4-diamino-6-[2-(5-carboxypent-1-yn-1-yl)-5-methoxybenzyl]-5-methylpyrido[2,3-d]pyrimidine.
Acta Crystallogr.,Sect.F, 68, 2012
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2FZI
 | | New Insights into DHFR Interactions: Analysis of Pneumocystis carinii and Mouse DHFR Complexes with NADPH and Two Highly Potent Trimethoprim Derivatives | | Descriptor: | 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V, Pace, J, Chisum, K, Rosowsky, A. | | Deposit date: | 2006-02-09 | | Release date: | 2006-12-26 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | New insights into DHFR interactions: analysis of Pneumocystis carinii and mouse DHFR complexes with NADPH and two highly potent 5-(omega-carboxy(alkyloxy) trimethoprim derivatives reveals conformational correlations with activity and novel parallel ring stacking interactions.
Proteins, 65, 2006
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2FZH
 | | New Insights into Dihydrofolate Reductase Interactions: Analysis of Pneumocystis carinii and Mouse DHFR Complexes with NADPH and Two Highly Potent Trimethoprim Derivatives | | Descriptor: | 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V, Pace, J, Chisum, K, Rosowsky, A. | | Deposit date: | 2006-02-09 | | Release date: | 2006-12-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | New insights into DHFR interactions: analysis of Pneumocystis carinii and mouse DHFR complexes with NADPH and two highly potent 5-(omega-carboxy(alkyloxy) trimethoprim derivatives reveals conformational correlations with activity and novel parallel ring stacking interactions.
Proteins, 65, 2006
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2FZJ
 | | New Insights into DHFR Interactions: Analysis of Pneumocystis carinii and Mouse DHFR Complexes with NADPH and Two Highly Potent Trimethoprim Derivatives | | Descriptor: | 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V, Pace, J, Chisum, K, Rosowsky, A. | | Deposit date: | 2006-02-09 | | Release date: | 2006-12-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | New insights into DHFR interactions: analysis of Pneumocystis carinii and mouse DHFR complexes with NADPH and two highly potent 5-(omega-carboxy(alkyloxy) trimethoprim derivatives reveals conformational correlations with activity and novel parallel ring stacking interactions.
Proteins, 65, 2006
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4G95
 | | hDHFR-OAG binary complex | | Descriptor: | 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, SULFATE ION | | Authors: | Cody, V, Pace, J, Queener, S, Adair, O, Gangjee, A. | | Deposit date: | 2012-07-23 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Kinetic and structural analysis for potent antifolate inhibition of Pneumocystis jirovecii, Pneumocystis carinii, and human dihydrofolate reductases and their active-site variants.
Antimicrob.Agents Chemother., 57, 2013
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4FO2
 | | Heat-labile enterotoxin LT-IIb-B5(T13I) mutant | | Descriptor: | ACETATE ION, Heat-labile enterotoxin IIB, B chain, ... | | Authors: | Cody, V, Pace, J, Nawar, H, Liang, S, Connell, T, Hajishengallis, G. | | Deposit date: | 2012-06-20 | | Release date: | 2012-11-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-activity correlations of variant forms of the B pentamer of Escherichia coli type II heat-labile enterotoxin LT-IIb with Toll-like receptor 2 binding.
Acta Crystallogr.,Sect.D, 68, 2012
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4FP5
 | | Heat-labile enterotoxin ILT-IIbB5 S74A mutant | | Descriptor: | Heat-labile enterotoxin IIB, B chain, SULFATE ION | | Authors: | Cody, V, Pace, J, Nawar, H, Liang, S, Connell, T, Hajishengallis, G. | | Deposit date: | 2012-06-21 | | Release date: | 2012-11-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-activity correlations of variant forms of the B pentamer of Escherichia coli type II heat-labile enterotoxin LT-IIb with Toll-like receptor 2 binding.
Acta Crystallogr.,Sect.D, 68, 2012
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3K47
 | | Alternate Binding Modes Observed for the E- and Z-Isomers of 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Mouse Dihydrofolate Reductase | | Descriptor: | 5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V, Pace, J, Queener, S.F, Gangjee, A. | | Deposit date: | 2009-10-05 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Design, synthesis, and X-ray crystal structures of 2,4-diaminofuro[2,3-d]pyrimidines as multireceptor tyrosine kinase and dihydrofolate reductase inhibitors.
Bioorg.Med.Chem., 17, 2009
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3F91
 | | Structural Data for Human Active Site Mutant Enzyme Complexes | | Descriptor: | 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V, Pace, J, Makin, J, Piraino, J, Queener, S.F, Rosowsky, A. | | Deposit date: | 2008-11-13 | | Release date: | 2009-08-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Correlations of Inhibitor Kinetics for Pneumocystis jirovecii and Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes.
Biochemistry, 48, 2009
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3F8Y
 | | Correlations of Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes | | Descriptor: | 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V, Pace, J, Makin, J, Piraino, J, Queener, S.F, Rosowsky, A. | | Deposit date: | 2008-11-13 | | Release date: | 2009-08-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Correlations of Inhibitor Kinetics for Pneumocystis jirovecii and Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes.
Biochemistry, 48, 2009
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3F8Z
 | | Human Dihydrofolate Reductase Structural Data with Active Site Mutant Enzyme Complexes | | Descriptor: | 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V, Pace, J, Makin, J, Piraino, J, Queener, S.F, Rosowsky, A. | | Deposit date: | 2008-11-13 | | Release date: | 2009-08-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Correlations of Inhibitor Kinetics for Pneumocystis jirovecii and Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes.
Biochemistry, 48, 2009
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3FS6
 | | Correlations of Inhibitor Kinetics for Pneumocystis jirovecii and Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes | | Descriptor: | 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V, Pace, J, Makin, J, Piraino, J, Queener, S.F, Rosowsky, A. | | Deposit date: | 2009-01-09 | | Release date: | 2009-08-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Correlations of Inhibitor Kinetics for Pneumocystis jirovecii and Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes.
Biochemistry, 48, 2009
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3NXT
 | | Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E-and Z-isomers of a Series of 5-substituted 2,4-diaminofuro[2m,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | | Descriptor: | 5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V. | | Deposit date: | 2010-07-14 | | Release date: | 2010-12-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 66, 2010
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3NXR
 | | Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | | Descriptor: | 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V. | | Deposit date: | 2010-07-14 | | Release date: | 2010-12-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 66, 2010
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3NXX
 | | Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro-2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | | Descriptor: | 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V. | | Deposit date: | 2010-07-14 | | Release date: | 2010-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 66, 2010
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3NZC
 | | Structural Analysis of Pneumocystis carinii and Human DHFR Complexes with NADPH and a Series of Five Potent 5-(omega-carboxy(alkyloxy)pyrido[2,3-d]pyridine Derivativea | | Descriptor: | 6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, GLYCEROL, ... | | Authors: | Cody, V. | | Deposit date: | 2010-07-16 | | Release date: | 2010-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural analysis of Pneumocystis carinii and human DHFR complexes with
NADPH and a series of five potent
6-[5'-([omega]-carboxyalkoxy)benzyl]pyrido[2,3-d]pyrimidine derivatives
Acta Crystallogr.,Sect.D, 67, 2011
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3NZB
 | | Structural Analysis of Pneumocystis carinii and Human DHFR Complexes with NADPH and a Series of Potent 5-(omega-carboxyl(alkyloxy)pyrido[2,-d]pyrimidine Derivatives | | Descriptor: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoate | | Authors: | Cody, V. | | Deposit date: | 2010-07-16 | | Release date: | 2010-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural analysis of Pneumocystis carinii and human DHFR complexes with
NADPH and a series of five potent
6-[5'-([omega]-carboxyalkoxy)benzyl]pyrido[2,3-d]pyrimidine derivatives
Acta Crystallogr.,Sect.D, 67, 2011
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3NZ6
 | | Structural Analysis of Pneumocystis carinii and Human DHFR Complexes with NADPH and a Series of Five Potent 5-(omega-Carboxy(alkyloxy)Pyrido[2,3-d]pyrimidine Derivatives | | Descriptor: | 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V. | | Deposit date: | 2010-07-16 | | Release date: | 2010-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural analysis of Pneumocystis carinii and human DHFR complexes with
NADPH and a series of five potent
6-[5'-([omega]-carboxyalkoxy)benzyl]pyrido[2,3-d]pyrimidine derivatives
Acta Crystallogr.,Sect.D, 67, 2011
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3NZD
 | | Structural Analysis of Pneumocystis carinii and Human DHFR Complexes with NADPH and a Series of Five 5-(omega-carboxy(alkyloxy(pyrido[2,3-d]pyrimidine Derivatives | | Descriptor: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}pentanoate | | Authors: | Cody, V. | | Deposit date: | 2010-07-16 | | Release date: | 2010-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural analysis of Pneumocystis carinii and human DHFR complexes with
NADPH and a series of five potent
6-[5'-([omega]-carboxyalkoxy)benzyl]pyrido[2,3-d]pyrimidine derivatives
Acta Crystallogr.,Sect.D, 67, 2011
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3NZA
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3D84
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3D80
 | | Structural Analysis of a Holo Enzyme Complex of Mouse Dihydrofolate Reductase with NADPH and a Ternary Complex wtih the Potent and Selective Inhibitor 2,4-Diamino-6-(2'-hydroxydibenz[b,f]azepin-5-yl)methylpteridine | | Descriptor: | (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol, Dihydrofolate reductase, GLYCEROL, ... | | Authors: | Cody, V. | | Deposit date: | 2008-05-22 | | Release date: | 2008-09-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural analysis of a holoenzyme complex of mouse dihydrofolate reductase with NADPH and a ternary complex with the potent and selective inhibitor 2,4-diamino-6-(2'-hydroxydibenz[b,f]azepin-5-yl)methylpteridine.
Acta Crystallogr.,Sect.D, 64, 2008
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4QJZ
 | | Pneumocystis carinii dihydrofolate reductase ternary complex with NADPH and the inhibitor 24, (N~6~-METHYL-N~6~-(NAPHTHALEN-1-YL)PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE) | | Descriptor: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~6~-methyl-N~6~-(naphthalen-1-yl)pyrido[2,3-d]pyrimidine-2,4,6-triamine | | Authors: | Cody, V. | | Deposit date: | 2014-06-05 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Structure-activity correlations for three pyrido[2,3-d]pyrimidine antifolates binding to human and Pneumocystis carinii dihydrofolate reductase.
Acta Crystallogr F Struct Biol Commun, 71, 2015
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