Structure of PDB 2zx8 Chain A Binding Site BS01

Receptor Information
>2zx8 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 IDZX8
InChIInChI=1S/C16H20N2O5/c1-8-13(19)15(21)14(20)10(18-8)7-17-16(22)12-6-9-4-2-3-5-11(9)23-12/h2-6,8,10,13-15,18-21H,7H2,1H3,(H,17,22)/t8-,10+,13+,14+,15+/m0/s1
InChIKeyWSXUKLGXIBOXHU-QFJYNZAASA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH]1N[CH](CNC(=O)c2oc3ccccc3c2)[CH](O)[CH](O)[CH]1O
CACTVS 3.341C[C@@H]1N[C@H](CNC(=O)c2oc3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(N1)CNC(=O)c2cc3ccccc3o2)O)O)O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)c2cc3ccccc3o2)O)O)O
ACDLabs 10.04O=C(c2oc1ccccc1c2)NCC3NC(C)C(O)C(O)C3O
FormulaC16 H20 N2 O5
NameN-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1-benzofuran-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000058649675
PDB chain2zx8 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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PDB2zx8 Structural basis of alpha-fucosidase inhibition by iminocyclitols with K(i) values in the micro- to picomolar range.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		H34 Y64 E66 W67 H128 H129 D224 M225 R254 T264 E266 V269 N270 F290
Binding residue
(residue number reindexed from 1)		H28 Y58 E60 W61 H122 H123 D218 M219 R248 T258 E260 V263 N264 F284
Annotation score1
Binding affinityMOAD: Ki=0.441nM
PDBbind-CN: -logKd/Ki=9.64,Ki=231.4pM
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:2zx8, PDBe:2zx8, PDBj:2zx8
PDBsum2zx8
PubMed19967696
UniProtQ9WYE2

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