Structure of PDB 7out Chain A Binding Site BS04 |
| >7out Chain A (length=556) Species: 11678 (Human immunodeficiency virus type 1 BH10)
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MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPA
GLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNV
LPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQH
RTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPE
KDSWTVNDICKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEE
AELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKN
LKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETW
ETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANR
ETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTN
SQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQV
DKLVSA |
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| Ligand ID | 1KK |
| InChI | InChI=1S/C11H16N5O6P/c12-9-8-10(14-5-13-9)16(6-15-8)2-1-3-22-7(11(17)18)4-23(19,20)21/h5-7H,1-4H2,(H,17,18)(H2,12,13,14)(H2,19,20,21)/t7-/m1/s1 |
| InChIKey | XOIURUPPHSOSSY-SSDOTTSWSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1nc(c2c(n1)n(cn2)CCCO[C@H](CP(=O)(O)O)C(=O)O)N | | CACTVS 3.385 | Nc1ncnc2n(CCCO[CH](C[P](O)(O)=O)C(O)=O)cnc12 | | CACTVS 3.385 | Nc1ncnc2n(CCCO[C@H](C[P](O)(O)=O)C(O)=O)cnc12 | | OpenEye OEToolkits 2.0.7 | c1nc(c2c(n1)n(cn2)CCCOC(CP(=O)(O)O)C(=O)O)N |
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| Formula | C11 H16 N5 O6 P |
| Name | (S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7out Chain A Residue 602
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