Structure of PDB 2noa Chain B Binding Site BS02 |
|
|
|
| Ligand ID | 3TC |
| InChI | InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 |
| InChIKey | JTEGQNOMFQHVDC-NKWVEPMBSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | C1C(OC(S1)CO)N2C=CC(=NC2=O)N | | OpenEye OEToolkits 1.5.0 | C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N | | CACTVS 3.341 | NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO)O2 | | CACTVS 3.341 | NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2 | | ACDLabs 10.04 | O=C1N=C(N)C=CN1C2OC(SC2)CO |
|
| Formula | C8 H11 N3 O3 S |
| Name | 4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE;
(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE;
LAMIVUDINE;
EPIVIR |
| ChEMBL | CHEMBL141 |
| DrugBank | DB00709 |
| ZINC | ZINC000000012346
|
| PDB chain | 2noa Chain B Residue 302
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
| Catalytic site (original residue number in PDB) |
E53 R128 |
| Catalytic site (residue number reindexed from 1) |
E34 R91 |
| Enzyme Commision number |
2.7.1.113: deoxyguanosine kinase.
2.7.1.74: deoxycytidine kinase.
2.7.1.76: deoxyadenosine kinase. |
|
|
|
|
|
