Structure of PDB 2zxb Chain A Binding Site BS01

Receptor Information
>2zxb Chain A (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 A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 H128 E266
Binding residue
(residue number reindexed from 1)		H28 Y58 E60 H122 E260
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.30,Ki=5.0uM
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

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

[Back to BioLiP]