Structure of PDB 2fzi Chain A Binding Site BS02 |
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| Ligand ID | DH3 |
| InChI | InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23) |
| InChIKey | JAGSWKLZBKKKJP-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC | | OpenEye OEToolkits 1.5.0 | COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N | | ACDLabs 10.04 | O=C(O)CCCC#Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N |
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| Formula | C19 H22 N4 O4 |
| Name | 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE |
| ChEMBL | CHEMBL300419 |
| DrugBank | |
| ZINC | ZINC000013646361
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| PDB chain | 2fzi Chain A Residue 208
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| PDB | 2fzi 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. |
| Resolution | 1.6 Å |
Binding residue
(original residue number in PDB) | I10 V11 A12 L25 E32 I33 F36 K37 S64 F69 R75 I123 |
Binding residue
(residue number reindexed from 1) | I10 V11 A12 L25 E32 I33 F36 K37 S64 F69 R75 I123 |
| Annotation score | 1  |
| Binding affinity | MOAD: ic50=1nM
BindingDB: IC50=1nM |
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| Catalytic site (original residue number in PDB) |
L25 E32 |
| Catalytic site (residue number reindexed from 1) |
L25 E32 |
| Enzyme Commision number |
1.5.1.3: dihydrofolate reductase. |
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