Structure of PDB 4iif Chain A Binding Site BS05

Receptor Information
>4iif Chain A (length=833) Species: 5053 (Aspergillus aculeatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAFSPPFYPSPWANGQGEWAEAYQRAVAIVSQMTLDEKVNLTTGTGWELE
KCVGQTGGVPRLNIGGMCLQDSPLGIRDSDYNSAFPAGVNVAATWDKNLA
YLRGQAMGQEFSDKGIDVQLGPAAGPLGRSPDGGRNWEGFSPDPALTGVL
FAETIKGIQDAGVVATAKHYILNEQEHFRQVAEAAGYGFNISDTISSNVD
DKTIHEMYLWPFADAVRAGVGAIMCSYNQINNSYGCQNSYTLNKLLKAEL
GFQGFVMSDWGAHHSGVGSALAGLDMSMPGDITFDSATSFWGTNLTIAVL
NGTVPQWRVDDMAVRIMAAYYKVGRDRLYQPPNFSSWTRDEYGFKYFYPQ
EGPYEKVNHFVNVQRNHSEVIRKLGADSTVLLKNNNALPLTGKERKVAIL
GEDAGSNSYGANGCSDRGCDNGTLAMAWGSGTAEFPYLVTPEQAIQAEVL
KHKGSVYAITDNWALSQVETLAKQASVSLVFVNSDAGEGYISVDGNEGDR
NNLTLWKNGDNLIKAAANNCNNTIVVIHSVGPVLVDEWYDHPNVTAILWA
GLPGQESGNSLADVLYGRVNPGAKSPFTWGKTREAYGDYLVRELNNGNGA
PQDDFSEGVFIDYRGFDKRNETPIYEFGHGLSYTTFNYSGLHIQVLNAVA
TETGAAPTFGQVGNASDYVYPEGLTRISKFIYPWLNSTDLKASSGDPYYG
VDTAEHVPEGATDGSPQPVLPAGGGSGGNPRLYDELIRVSVTVKNTGRVA
GDAVPQLYVSLGGPNEPKVVLRKFDRLTLKPSEETVWTTTLTRRDLSNWD
VAAQDWVITSYPKKVHVGSSSRQLPLHAALPKV
Ligand information
Ligand IDCTS
InChIInChI=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
InChIKeyJDVVGAQPNNXQDW-TVNFTVLESA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
OpenEye OEToolkits 1.5.0C1CN2CC(C(C(C2C1O)O)O)O
OpenEye OEToolkits 1.5.0C1C[N@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O
CACTVS 3.341O[CH]1CCN2C[CH](O)[CH](O)[CH](O)[CH]12
ACDLabs 10.04OC1CCN2C1C(O)C(O)C(O)C2
FormulaC8 H15 N O4
NameCASTANOSPERMINE;
(1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE
ChEMBLCHEMBL311226
DrugBankDB01816
ZINCZINC000003775177
PDB chain4iif Chain A Residue 941 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4iif Crystal structures of glycoside hydrolase family 3 beta-glucosidase 1 from Aspergillus aculeatus
Resolution2.45 Å
Binding residue
(original residue number in PDB)		D92 R156 K189 H190 Y248 D280 W281 S451 E509
Binding residue
(residue number reindexed from 1)		D71 R135 K168 H169 Y227 D259 W260 S430 E488
Annotation score1
Binding affinityMOAD: Ki=6.6uM
PDBbind-CN: -logKd/Ki=5.18,Ki=6.6uM
Enzymatic activity
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.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0009251 glucan catabolic process
GO:0030245 cellulose catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4iif, PDBe:4iif, PDBj:4iif
PDBsum4iif
PubMed23537284
UniProtP48825|BGL1_ASPAC Beta-glucosidase 1

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