Structure of PDB 2zxd Chain A Binding Site BS01

Receptor Information
>2zxd Chain A (length=441) 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
TVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAV
Ligand information
Ligand IDZXD
InChIInChI=1S/C8H17NO3/c1-4(2)6-8(12)7(11)5(10)3-9-6/h4-12H,3H2,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKeyWNBLNSHOIGFFFW-VGRMVHKJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C1C(C(C(CN1)O)O)O
CACTVS 3.341CC(C)[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(C)[C@H]1[C@H]([C@H]([C@@H](CN1)O)O)O
CACTVS 3.341CC(C)[CH]1NC[CH](O)[CH](O)[CH]1O
ACDLabs 10.04OC1C(NCC(O)C1O)C(C)C
FormulaC8 H17 N O3
Name(2S,3R,4S,5R)-2-(1-methylethyl)piperidine-3,4,5-triol
ChEMBL
DrugBank
ZINC
PDB chain2zxd Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zxd Structural basis of alpha-fucosidase inhibition by iminocyclitols with K(i) values in the micro- to picomolar range.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F32 H34 E66 W67 H128 H129 Y171 D224 E266 F290
Binding residue
(residue number reindexed from 1)		F26 H28 E60 W61 H122 H123 Y165 D218 E260 F284
Annotation score1
Binding affinityMOAD: Ki=6uM
PDBbind-CN: -logKd/Ki=5.22,Ki=6.0uM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2zxd, PDBe:2zxd, PDBj:2zxd
PDBsum2zxd
PubMed19967696
UniProtQ9WYE2

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