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Structure of PDB 2xii Chain B Binding Site BS02

Receptor Information >2xii Chain B (length=439) Species: 818 (Bacteroides thetaiotaomicron) [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 TTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRAAK

Ligand information Ligand ID TA9 InChI InChI=1S/C21H22N2O5/c1-10-17(24)20(27)19(26)15(23-10)9-22-21(28)14-8-4-7-12-11-5-2-3-6-13(11)18(25)16(12)14/h2-8,10,15,17,19-20,23-24,26-27H,9H2,1H3,(H,22,28)/t10-,15+,17+,19+,20+/m0/s1 InChIKey NQPIYVRYYGVNCF-KOOFZGQNSA-N SMILES Software SMILES CACTVS 3.352 C[CH]1N[CH](CNC(=O)c2cccc3c4ccccc4C(=O)c23)[CH](O)[CH](O)[CH]1O CACTVS 3.352 C[C@@H]1N[C@H](CNC(=O)c2cccc3c4ccccc4C(=O)c23)[C@@H](O)[C@H](O)[C@@H]1O ACDLabs 10.04 O=C3c4ccccc4c2cccc(C(=O)NCC1NC(C(O)C(O)C1O)C)c23 OpenEye OEToolkits 1.6.1 CC1C(C(C(C(N1)CNC(=O)c2cccc-3c2C(=O)c4c3cccc4)O)O)O OpenEye OEToolkits 1.6.1 C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)c2cccc-3c2C(=O)c4c3cccc4)O)O)O Formula C21 H22 N2 O5 Name 9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]fluorene-1-carboxamide ChEMBL DrugBank ZINC ZINC000058651056 PDB chain 2xii Chain B Residue 1002 [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 2xii Structural and Thermodynamic Analyses of Alpha-L-Fucosidase Inhibitors. Resolution 1.8 Å Binding residue (original residue number in PDB) H66 E87 W88 H135 H136 Y178 D229 W232 R262 H272 E288 W316 Binding residue (residue number reindexed from 1) H32 E53 W54 H101 H102 Y144 D195 W198 R228 H238 E254 W282 Annotation score 1 Binding affinity MOAD: Kd=63.3nM

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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