Structure of PDB 2zxb Chain B Binding Site BS01

Receptor Information
>2zxb Chain B (length=442) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMD
AWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWD
PQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGD
LAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAY
KQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWG
VPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQ
LVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIY
GTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAG
TVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVE
Ligand information
Ligand IDZXB
InChIInChI=1S/C12H17NO3/c14-10-7-13-9(11(15)12(10)16)6-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2/t9-,10+,11+,12-/m0/s1
InChIKeyNDQBRGWFAQLRFZ-QCNOEVLYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1CN[CH](Cc2ccccc2)[CH](O)[CH]1O
CACTVS 3.341O[C@@H]1CN[C@@H](Cc2ccccc2)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2C(C(C(CN2)O)O)O
ACDLabs 10.04OC1C(NCC(O)C1O)Cc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H]2[C@H]([C@H]([C@@H](CN2)O)O)O
FormulaC12 H17 N O3
Name(2S,3R,4S,5R)-2-benzylpiperidine-3,4,5-triol
ChEMBL
DrugBank
ZINCZINC000058638590
PDB chain2zxb Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zxb Structural basis of alpha-fucosidase inhibition by iminocyclitols with K(i) values in the micro- to picomolar range.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		H34 Y64 E66 W67 H128 D224 E266
Binding residue
(residue number reindexed from 1)		H28 Y58 E60 W61 H122 D218 E260
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.51: alpha-L-fucosidase.
Gene Ontology
Molecular Function
GO:0004560 alpha-L-fucosidase activity
GO:0016787 hydrolase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006004 fucose metabolic process
GO:0016139 glycoside catabolic process
Cellular Component
GO:0005764 lysosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2zxb, PDBe:2zxb, PDBj:2zxb
PDBsum2zxb
PubMed19967696
UniProtQ9WYE2

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