Structure of PDB 7pt1 Chain A Binding Site BS01 |
| >7pt1 Chain A (length=574) Species: 1120948 (Actinomycetospora chiangmaiensis DSM 45062)
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ARQSVPVASLVAEFLQEHGVDRVFGLQGGHIQPIWDQLARRGVRIVDVRD
EGSAVHMAHAHTELTGQTAVAMVTAGPGVTNTVTAVANASVSRIPLLVIG
GCPPIPQSNMGPLQDIPHTAILEPITRLARTLRSADQVLREFDEAWARAS
GDRGEPGPVYLEIPTDVLRRDVPPALQMREHLRAKPKRRPQPHPDDVAAV
ADLIRAAEKPAIISGRGARTTDGTDLVRLLDASGAAYLDTQESRGLVPDS
HPAAVGSARSAVMRDTDLLITVGRQLDYQLGMGSPAVFPHAKVVRIADTA
SELIDNRRGEVEILAEPGAALAAIADALKDHTPDTSWRDELKAKHRKRAE
DYRQALHSTENGADGHIHPNRIFGALDALDGDVLDLGETIMIADGGDLLS
FGRLGITKARRYLDAGAFGCLGVATPFAIGAALAYPDRPVVAVTGDGAFG
ITATEIDTAVRHDAKIVVIVSNNRAWNIERYDQAENYGLVVGTDLADSDY
AGVARAFGAHGERVTDPAELEGAIRRALANAPALVDVVTTQDAASPDSGK
GLGFVPDYQALTPWNDAEVARRQE |
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| Ligand ID | TPW |
| InChI | InChI=1S/C13H19N3O7P2S/c1-8-11(5-10-6-15-9(2)16-13(10)14)7-26-12(8)3-4-22-25(20,21)23-24(17,18)19/h6-7H,3-5H2,1-2H3,(H,20,21)(H2,14,15,16)(H2,17,18,19) |
| InChIKey | IOGGWTLVIZLGGZ-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=P(O)(O)OP(=O)(O)OCCc1scc(c1C)Cc2c(nc(nc2)C)N | | CACTVS 3.341 | Cc1ncc(Cc2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1 | | CACTVS 3.341 | Cc1ncc(Cc2csc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1 | | OpenEye OEToolkits 1.5.0 | Cc1c(csc1CCOP(=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C | | OpenEye OEToolkits 1.5.0 | Cc1c(csc1CCO[P@@](=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C |
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| Formula | C13 H19 N3 O7 P2 S |
| Name | 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE;
3-DEAZA-THDP |
| ChEMBL | CHEMBL1236381 |
| DrugBank | |
| ZINC | ZINC000038653211
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| PDB chain | 7pt1 Chain A Residue 701
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