Structure of PDB 4iif Chain B Binding Site BS07 |
| >4iif Chain B (length=832) Species: 5053 (Aspergillus aculeatus)
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LAFSPPFYPSPWANGQGEWAEAYQRAVAIVSQMTLDEKVNLTTGTGWELE
KCVGQTGGVPRLNIGGMCLQDSPLGIRDSDYNSAFPAGVNVAATWDKNLA
YLRGQAMGQEFSDKGIDVQLGPAAGPLGRSPDGGRNWEGFSPDPALTGVL
FAETIKGIQDAGVVATAKHYILNEQEHFRQVAEAAGYGFNISDTISSNVD
DKTIHEMYLWPFADAVRAGVGAIMCSYNQINNSYGCQNSYTLNKLLKAEL
GFQGFVMSDWGAHHSGVGSALAGLDMSMPGDITFDSATSFWGTNLTIAVL
NGTVPQWRVDDMAVRIMAAYYKVGRDRLYQPPNFSSWTRDEYGFKYFYPQ
EGPYEKVNHFVNVQRNHSEVIRKLGADSTVLLKNNNALPLTGKERKVAIL
GEDAGSNSYGANGCSDRGCDNGTLAMAWGSGTAEFPYLVTPEQAIQAEVL
KHKGSVYAITDNWALSQVETLAKQASVSLVFVNSDAGEGYISVDGNEGDR
NNLTLWKNGDNLIKAAANNCNNTIVVIHSVGPVLVDEWYDHPNVTAILWA
GLPGQESGNSLADVLYGRVNPGAKSPFTWGKTREAYGDYLVRELNNGNGA
PQDDFSEGVFIDYRGFDKRNETPIYEFGHGLSYTTFNYSGLHIQVLNATE
TGAAPTFGQVGNASDYVYPEGLTRISKFIYPWLNSTDLKASSGDPYYGVD
TAEHVPEGATDGSPQPVLPAGGGSGGNPRLYDELIRVSVTVKNTGRVAGD
AVPQLYVSLGGPNEPKVVLRKFDRLTLKPSEETVWTTTLTRRDLSNWDVA
AQDWVITSYPKKVHVGSSSRQLPLHAALPKVQ |
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| Ligand ID | CTS |
| InChI | InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 |
| InChIKey | JDVVGAQPNNXQDW-TVNFTVLESA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12 | | OpenEye OEToolkits 1.5.0 | C1CN2CC(C(C(C2C1O)O)O)O | | OpenEye OEToolkits 1.5.0 | C1C[N@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O | | CACTVS 3.341 | O[CH]1CCN2C[CH](O)[CH](O)[CH](O)[CH]12 | | ACDLabs 10.04 | OC1CCN2C1C(O)C(O)C(O)C2 |
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| Formula | C8 H15 N O4 |
| Name | CASTANOSPERMINE;
(1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE |
| ChEMBL | CHEMBL311226 |
| DrugBank | DB01816 |
| ZINC | ZINC000003775177
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| PDB chain | 4iif Chain B Residue 948
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| Catalytic site (original residue number in PDB) |
D280 A507 |
| Catalytic site (residue number reindexed from 1) |
D259 A486 |
| Enzyme Commision number |
3.2.1.21: beta-glucosidase. |
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