Structure of PDB 4ynu Chain A Binding Site BS02 |
| >4ynu Chain A (length=569) Species: 332952 (Aspergillus flavus NRRL3357)
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TTTYDYIVVGGGTSGLVVANRLSENPDVSVLLLEAGASVFNNPDVTNANG
YGLAFGSAIDWQYQSINQSYAGGKQQVLRAGKALGGTSTINGMAYTRAED
VQIDVWQKLGNEGWTWKDLLPYYLKSENLTAPTSSQVAAGAAYNPAVNGK
EGPLKVGWSGSLASGNLSVALNRTFQAAGVPWVEDVNGGKMRGFNIYPST
LDVDLNVREDAARAYYFPYDDRKNLHLLENTTANRLFWKNGSAEEAIADG
VEITSADGKVTRVHAKKEVIISAGALRSPLILELSGVGNPTILKKNNITP
RVDLPTVGENLQDQFNNGMAGEGYGVLAGASTVTYPSISDVFGNETDSIV
ASLRSQLSDYAAATVKVSNGHMKQEDLERLYQLQFDLIVKDKVPIAEILF
HPGGGNAVSSEFWGLLPFARGNIHISSNDPTAPAAINPNYFMFEWDGKSQ
AGIAKYIRKILRSAPLNKLIAKETKPGLSEIPATAADEKWVEWLKANYRS
NFHPVGTAAMMPRSIGGVVDNRLRVYGTSNVRVVDASVLPFQVCGHLVST
LYAVAERASDLIKEDAKSA |
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| Ligand ID | LGC |
| InChI | InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 |
| InChIKey | PHOQVHQSTUBQQK-SQOUGZDYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O | | CACTVS 3.341 | OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O | | CACTVS 3.341 | OC[CH]1OC(=O)[CH](O)[CH](O)[CH]1O | | ACDLabs 10.04 | O=C1OC(CO)C(O)C(O)C1O | | OpenEye OEToolkits 1.5.0 | C(C1C(C(C(C(=O)O1)O)O)O)O |
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| Formula | C6 H10 O6 |
| Name | D-glucono-1,5-lactone;
(3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-ONE;
GLUCONOLACTONE |
| ChEMBL | CHEMBL1200829 |
| DrugBank | DB04564 |
| ZINC | ZINC000002539702
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| PDB chain | 4ynu Chain A Residue 602
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