Structure of PDB 2zxa Chain A Binding Site BS01

Receptor Information
>2zxa 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 IDZXA
InChIInChI=1S/C9H18N2O4/c1-4-7(13)9(15)8(14)6(11-4)3-10-5(2)12/h4,6-9,11,13-15H,3H2,1-2H3,(H,10,12)/t4-,6+,7+,8+,9+/m0/s1
InChIKeyPCXCXTZASITUBF-GDJKBKKHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH]1N[CH](CNC(C)=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341C[C@@H]1N[C@H](CNC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(N1)CNC(=O)C)O)O)O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)C)O)O)O
ACDLabs 10.04O=C(NCC1NC(C(O)C(O)C1O)C)C
FormulaC9 H18 N2 O4
NameN-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}acetamide
ChEMBLCHEMBL1236993
DrugBank
ZINC
PDB chain2zxa 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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PDB2zxa Structural basis of alpha-fucosidase inhibition by iminocyclitols with K(i) values in the micro- to picomolar range.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		H34 E66 W67 H128 H129 D224 M225 R254 E266 F290
Binding residue
(residue number reindexed from 1)		H28 E60 W61 H122 H123 D218 M219 R248 E260 F284
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.35,Ki=4.47nM
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:2zxa, PDBe:2zxa, PDBj:2zxa
PDBsum2zxa
PubMed19967696
UniProtQ9WYE2

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