Structure of PDB 7otz Chain A Binding Site BS04 |
| >7otz 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 | 1IO |
| InChI | InChI=1S/C10H14N5O6P/c11-8-7-9(13-4-12-8)15(5-14-7)1-2-21-6(10(16)17)3-22(18,19)20/h4-6H,1-3H2,(H,16,17)(H2,11,12,13)(H2,18,19,20)/t6-/m1/s1 |
| InChIKey | AGUNSWPLTCYYSO-ZCFIWIBFSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Nc1ncnc2n(CCO[CH](C[P](O)(O)=O)C(O)=O)cnc12 | | OpenEye OEToolkits 2.0.7 | c1nc(c2c(n1)n(cn2)CCO[C@H](CP(=O)(O)O)C(=O)O)N | | CACTVS 3.385 | Nc1ncnc2n(CCO[C@H](C[P](O)(O)=O)C(O)=O)cnc12 | | OpenEye OEToolkits 2.0.7 | c1nc(c2c(n1)n(cn2)CCOC(CP(=O)(O)O)C(=O)O)N |
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| Formula | C10 H14 N5 O6 P |
| Name | (S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7otz Chain A Residue 602
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