Structure of PDB 2wva Chain B Binding Site BS02 |
| >2wva Chain B (length=565) Species: 542 (Zymomonas mobilis)
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SYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNEL
NCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAP
NNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHV
IKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEE
TLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFP
EENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDP
KKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAG
ELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLP
NGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVA
QMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGG
YDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKW
GKRVAAANSRKPVNK |
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| Ligand ID | TPU |
| InChI | InChI=1S/C11H18N6O7P2/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)15-16-17(7)6-9-5-13-8(2)14-11(9)12/h5H,3-4,6H2,1-2H3,(H,21,22)(H2,12,13,14)(H2,18,19,20) |
| InChIKey | WHMXQEYVWLIXHH-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=P(O)(O)OP(=O)(OCCc1nnn(c1C)Cc2cnc(nc2N)C)O | | OpenEye OEToolkits 1.6.1 | Cc1c(nnn1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O | | OpenEye OEToolkits 1.6.1 | Cc1c(nnn1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O | | CACTVS 3.352 | Cc1ncc(Cn2nnc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1 |
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| Formula | C11 H18 N6 O7 P2 |
| Name | 2-{1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-METHYL-1H-1,2,3-TRIAZOL-4-YL}ETHYL TRIHYDROGEN DIPHOSPHATE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000035299603
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| PDB chain | 2wva Chain B Residue 600
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