Structure of PDB 6n1s Chain B Binding Site BS01 |
| >6n1s Chain B (length=510) Species: 5811 (Toxoplasma gondii)
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PVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTASRFNAVVMGR
KTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLP
AALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCD
VFFPAFPGDDILSNKATYRPIFISKTFSDNGVPYDFVVLEKRRSSAAAIA
PVLAWMDEELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGVI
SKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKGV
KIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTGQ
GVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVNDQ
KELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGNT
HVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYVP
HGRIQMEMAV |
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| Ligand ID | UMP |
| InChI | InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 |
| InChIKey | JSRLJPSBLDHEIO-SHYZEUOFSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O | | CACTVS 3.370 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O | | OpenEye OEToolkits 1.7.6 | C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O | | CACTVS 3.370 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O | | OpenEye OEToolkits 1.7.6 | C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
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| Formula | C9 H13 N2 O8 P |
| Name | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
DUMP |
| ChEMBL | CHEMBL211312 |
| DrugBank | DB03800 |
| ZINC | ZINC000004228260
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| PDB chain | 6n1s Chain A Residue 701
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