Structure of PDB 4iie Chain B Binding Site BS07 |
| >4iie 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 | CGB |
| InChI | InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1 |
| InChIKey | FXFBVZOJVHCEDO-IBISWUOJSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | O[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2 | | CACTVS 3.341 | O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2 | | OpenEye OEToolkits 1.5.0 | C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O | | OpenEye OEToolkits 1.5.0 | C1CC2(C(C(C(C1N2)O)O)O)O | | ACDLabs 10.04 | OC12NC(CC1)C(O)C(O)C2O |
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| Formula | C7 H13 N O4 |
| Name | CALYSTEGINE B2;
(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL |
| ChEMBL | CHEMBL526330 |
| DrugBank | DB04658 |
| ZINC | ZINC000012504453
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| PDB chain | 4iie Chain B Residue 952
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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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