Structure of PDB 2wzi Chain A Binding Site BS02

Receptor Information
>2wzi Chain A (length=640) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSKGMLISI
GEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQ
LLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMN
TYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPG
QDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDNISGEGTNPQKQAELLN
YIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMW
TGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGND
TTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRT
ILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKN
YDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMG
EEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATR
VIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMLPLQVKANRVLISP
EIELDAIYPGENIQINRLSAGLQKAPVKFVRFQFVLTIEK
Ligand information
Ligand ID5FN
InChIInChI=1S/C8H12FNO5/c1-3-10-4-5(12)6(13)8(9,2-11)15-7(4)14-3/h4-7,11-13H,2H2,1H3/t4-,5-,6+,7+,8-/m1/s1
InChIKeyGCSIDVFZDNBNLE-QQGCVABSSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC1=N[CH]2[CH](O)[CH](O)[C](F)(CO)O[CH]2O1
CACTVS 3.352CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@](F)(CO)O[C@@H]2O1
ACDLabs 10.04FC1(OC2OC(=NC2C(O)C1O)C)CO
OpenEye OEToolkits 1.6.1CC1=N[C@@H]2[C@H]([C@@H]([C@](O[C@@H]2O1)(CO)F)O)O
OpenEye OEToolkits 1.6.1CC1=NC2C(C(C(OC2O1)(CO)F)O)O
FormulaC8 H12 F N O5
Name(3AS,5S,6S,7R,7AR)-5-FLUORO-5-(HYDROXYMETHYL)-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-DIOL
ChEMBL
DrugBank
ZINCZINC000058633144
PDB chain2wzi Chain A Residue 1719 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2wzi Visualizing the Reaction Coordinate of an O-Glcnac Hydrolase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G135 Y137 K166 D242 Y282 N339 V342 D344 N372
Binding residue
(residue number reindexed from 1)		G126 Y128 K157 D233 Y273 N330 V333 D335 N363
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.169: protein O-GlcNAcase.
External links
PDB RCSB:2wzi, PDBe:2wzi, PDBj:2wzi
PDBsum2wzi
PubMed20067256
UniProtQ89ZI2|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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