Structure of PDB 2zx9 Chain B Binding Site BS01

Receptor Information
>2zx9 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 IDZX9
InChIInChI=1S/C20H30N2O4/c1-12-17(23)19(25)18(24)15(22-12)11-21-20(26)16(14-9-5-6-10-14)13-7-3-2-4-8-13/h2-4,7-8,12,14-19,22-25H,5-6,9-11H2,1H3,(H,21,26)/t12-,15+,16+,17+,18+,19+/m0/s1
InChIKeyUSPGDBVOHJFDBD-YFRSTRBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(C(C(C(N1)CNC(=O)C(c2ccccc2)C3CCCC3)O)O)O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)[C@H](c2ccccc2)C3CCCC3)O)O)O
CACTVS 3.341C[C@@H]1N[C@H](CNC(=O)[C@@H](C2CCCC2)c3ccccc3)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04O=C(NCC1NC(C(O)C(O)C1O)C)C(c2ccccc2)C3CCCC3
CACTVS 3.341C[CH]1N[CH](CNC(=O)[CH](C2CCCC2)c3ccccc3)[CH](O)[CH](O)[CH]1O
FormulaC20 H30 N2 O4
Name(2S)-2-cyclopentyl-2-phenyl-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}ethanamide
ChEMBL
DrugBank
ZINCZINC000036417106
PDB chain2zx9 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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PDB2zx9 Structural basis of alpha-fucosidase inhibition by iminocyclitols with K(i) values in the micro- to picomolar range.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		H34 L50 Y64 E66 W67 H128 H129 Y171 D224 E266 V269 N270 F290
Binding residue
(residue number reindexed from 1)		H28 L44 Y58 E60 W61 H122 H123 Y165 D218 E260 V263 N264 F284
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:2zx9, PDBe:2zx9, PDBj:2zx9
PDBsum2zx9
PubMed19967696
UniProtQ9WYE2

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