Structure of PDB 4yek Chain B Binding Site BS01 |
| >4yek Chain B (length=440) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium)
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MFLAQEIIRKKRDGHALSDEEIRFFINGIRDNTISEGQIAALAMTIFFHD
MTMPERVSLTMAMRDSGTVLDWKSLNLNGPIVDKHSTGGVGDVTSLMLGP
MVAACGGYVPMISGRGLGHTGGTLDKLEAIPGFDIFPDDNRFREIIQDVG
VAIIGQTSSLAPADKRFYATRDITATVDSIPLITGSILAKKLAEGLDALV
MDVKVGSGAFMPTYELSEALAEAIVGVANGAGVRTTALLTDMNQVLASSA
GNAVEVREAVQFLTGEYRNPRLFDVTMALCVEMLISGQLAKDDAEARAKL
QAVLDNGKAAEVFGRMVAAQKGPSDFVENYDKYLPTAMLSKAVYADTEGF
ISAMDTRALGMAVVSMGGGRRQASDTIDYSVGFTDMARLGDSIDGQRPLA
VIHAKDEASWQEAAKAVKAAIILDDKAPASTPSVYRRITE |
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| Ligand ID | THM |
| InChI | InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 |
| InChIKey | IQFYYKKMVGJFEH-XLPZGREQSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O | | CACTVS 3.341 | CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O | | ACDLabs 10.04 | O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO | | CACTVS 3.341 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O | | OpenEye OEToolkits 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O |
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| Formula | C10 H14 N2 O5 |
| Name | THYMIDINE;
DEOXYTHYMIDINE;
2'-DEOXYTHYMIDINE |
| ChEMBL | CHEMBL52609 |
| DrugBank | DB04485 |
| ZINC | ZINC000000025672
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| PDB chain | 4yek Chain B Residue 505
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