| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | d2d | 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 | 3nxx | 98.71 |
| 2 | vg9 | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND A LIPOPHILIC ANTIFOLATE SELECTIVE FOR MYCOBACTERIUM AVIUM DHFR, 6-((2,5- DIETHOXYPHENYL)AMINOMETHYL)-2,4-DIAMINO-5-METHYLPYRIDO(2,3-D) PYRIMIDINE (SRI-8686) | 2w3b | 96.33 |
| 3 | 65q | 5-methyl-6-(3'-trifluromethoxyphenylthio)[2,3-d]pyrimidine 2,4-diamine | 5hve | 95.68 |
| 4 | d2e | 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 | 3nxt | 94.65 |
| 5 | d2b | 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 | 3nxo | 94.09 |
| 6 | 1r0 | Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]prop-1-yn-1-yl}6-ethylprimidine-2,4-diamine | 4kfj | 93.88 |
| 7 | 06u | Crystal structure of human dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3S)-3-[3-methoxy-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006) | 4kak | 93.27 |
| 8 | d2h | Preferential Selection of Isomer Binding from Chiral Mixtures: Alernate Binding Modes Observed fro 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 | 3nxy | 93.08 |
| 9 | top | human dihydrofolate reductase Q35K/N64F double mutant binary complex with trimethoprim | 3s3v | 92.95 |
| 10 | mmv | Human dihydrofolate reductase complexed with NADPH and P218 | 4ddr | 92.84 |
| 11 | top | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND TRIMETHOPRIM | 2w3a | 91.98 |
| 12 | dh1 | Correlations of Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes | 3f8y | 91.86 |
| 13 | 65o | 5-methyl-6-(1-naphthylthio)thieno[2,3-d]pyrimidine 2,4-diamine | 5hvb | 91.85 |
| 14 | top | hDHFR double mutant Q35S/N64F Trimethoprim Binary Complex | 3n0h | 91.18 |
| 15 | mxa | METHOTREXATE-RESISTANT VARIANTS OF HUMAN DIHYDROFOLATE REDUCTASE WITH SUBSTITUTION OF LEUCINE 22: KINETICS, CRYSTALLOGRAPHY AND POTENTIAL AS SELECTABLE MARKERS | 1dlr | 91.14 |
| 16 | 9dr | Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5(pyridine-4-yl)phenyl]prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4-diamine | 4kd7 | 90.78 |
| 17 | dh1 | Correlations of Inhibitor Kinetics for Pneumocystis jirovecii and Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes | 3fs6 | 90.34 |
| 18 | 25u | human dihydrofolate reductase complexed with NADPH and 5-{3-[3-(3,5-pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4diamine | 4kbn | 90.09 |
| 19 | g6y | Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylphenyl)but-3-yn-2-yl]-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid | 6de4 | 89.75 |
| 20 | d2f | 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 | 3nxv | 89.69 |
| 21 | d2d | 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 | 3nxr | 89.64 |
| 22 | ixf | Crystal structure of human dihydrofolate reductase as complex with pyridopyrimidine 22 (N~6~-METHYL-N~6~-[4-(PROPAN-2-YL)PHENYL]PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE) | 4qhv | 89.6 |
| 23 | co4 | Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex with Human Dihydrofolate Reductase | 1pd8 | 89.54 |
| 24 | lii | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9662), A LIPOPHILIC ANTIFOLATE | 1kmv | 89.31 |
| 25 | mxa | Understanding the Role of Leu22 Variants in Methotrexate Resistance: Comparison of Wild-type and Leu22Arg Variant Mouse and Human Dihydrofolate Reductase Ternary Crystal Complexes with Methotrexate and NADPH | 1u71 | 88.88 |
| 26 | lih | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9439), A LIPOPHILIC ANTIFOLATE | 1kms | 88.87 |
| 27 | 65j | 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) | 5ht4 | 88.75 |
| 28 | 9qo | Human dihydrofolate reductase complexed with NADPH and BT1 | 6a7c | 88.7 |
| 29 | 1qz | Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-2,4-diamine | 4keb | 88.56 |
| 30 | dh1 | Human Dihydrofolate Reductase Structural Data with Active Site Mutant Enzyme Complexes | 3f8z | 88.32 |
| 31 | oag | Structural, Computational and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Their Active Site Mutants | 3l3r | 88.08 |
| 32 | dtm | Analysis of Two Polymorphic Forms of a Pyrido[2,3-d]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex with Human Dihydrofolate Reductase | 1mvt | 88.03 |
| 33 | prd | STRUCTURE-BASED DESIGN AND SYNTHESIS OF LIPOPHILIC 2,4-DIAMINO-6-SUBSTITUTED QUINAZOLINES AND THEIR EVALUATION AS INHIBITORS OF DIHYDROFOLATE REDUCTASE AND POTENTIAL ANTITUMOR AGENTS | 1boz | 87.93 |
| 34 | dtm | Analysis of Two Polymorphic Forms of a Pyrido[2,3-d]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex with Human Dihydrofolate Reductase | 1mvs | 87.23 |
| 35 | oag | hDHFR-OAG binary complex | 4g95 | 87.11 |
| 36 | tqd | Structure Determination of Tetrahydroquinazoline Antifolates in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry | 1s3v | 86.05 |
| 37 | dh1 | Structural Data for Human Active Site Mutant Enzyme Complexes | 3f91 | 85.61 |
| 38 | oag | Structural and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Thier Active Site Mutants | 3oaf | 84.7 |
| 39 | 9qr | Human dihydrofolate reductase complexed with NADPH and BT2 | 6a7e | 84.58 |
| 40 | co4 | Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine antifolate Complex with Human Dihydrofolate Reductase | 1pd9 | 83.76 |
| 41 | 684 | Human dihydrofolate reductase binary complex with PT684 | 3s7a | 83.43 |
| 42 | tqd | Structure Determination of Tetrahydroquinazoline Antifolates in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry | 1s3u | 82.66 |