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Structure of PDB 2wvt Chain A Binding Site BS01

Receptor Information >2wvt Chain A (length=438) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGG AAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTK HHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDW SNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDA SVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYE SGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVI DRIVHAVSMGGNMVVNFGPQADGDFRPEEKAMATAIGKWMNRYGKAVYAC DYAGFEKQDWGYYTRGKNDEVYMVVFNQPYSERLIVKTPKGITVEKATLL TTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRAA

Ligand information Ligand ID FHN InChI InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/p+1/t3-,4-,5+,6+/m0/s1 InChIKey CLVUFWXGNIFGNC-UNTFVMJOSA-O SMILES Software SMILES CACTVS 3.352 OC[CH]1[NH2+][CH](CO)[CH](O)[CH](O)[CH]1O OpenEye OEToolkits 1.6.1 C([C@H]1[C@H](C([C@@H]([C@@H]([NH2+]1)CO)O)O)O)O OpenEye OEToolkits 1.6.1 C(C1C(C(C(C([NH2+]1)CO)O)O)O)O CACTVS 3.352 OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ACDLabs 10.04 OC1C(CO)[NH2+]C(C(O)C1O)CO Formula C7 H16 N O5 Name (2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PIPERIDINIUM ChEMBL DrugBank ZINC PDB chain 2wvt Chain A Residue 1473 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 2wvt Analysis of the Reaction Coordinate of Alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach. Resolution 1.8 Å Binding residue (original residue number in PDB) H66 E87 W88 H135 H136 D229 E288 W316 Binding residue (residue number reindexed from 1) H32 E53 W54 H101 H102 D195 E254 W282 Annotation score 1 Binding affinity MOAD: Kd=755nM PDBbind-CN: -logKd/Ki=6.12,Kd=755nM

Enzymatic activity Enzyme Commision number ?

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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