Structure of PDB 2vvn Chain A Binding Site BS01

Receptor Information
>2vvn Chain A (length=648) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKK
GMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYA
LQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFY
GKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFV
WAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQK
QAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNP
SIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLG
PVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTW
KDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKA
FKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFK
LTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPG
VKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMLPLQVKAN
RVLISPVEIELDAIYPGENIQINFRLSAGLQKAPVKFVRFQFVLTIEK
Ligand information
Ligand IDNHT
InChIInChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyPPAIMZHKIXDJRN-FMDGEEDCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCNC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
OpenEye OEToolkits 1.5.0CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
ACDLabs 10.04N1=C(SC2OC(C(O)C(O)C12)CO)NCC
CACTVS 3.341CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
OpenEye OEToolkits 1.5.0CCNC1=NC2C(C(C(OC2S1)CO)O)O
FormulaC9 H16 N2 O4 S
Name(3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL
ChEMBLCHEMBL1213603
DrugBank
ZINCZINC000016052637
PDB chain2vvn Chain A Residue 1718 [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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PDB2vvn A Potent Mechanism-Inspired O-Glcnacase Inhibitor that Blocks Phosphorylation of Tau in Vivo.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G135 K166 D242 D243 C278 Y282 W337 N339 D344
Binding residue
(residue number reindexed from 1)		G132 K163 D239 D240 C275 Y279 W334 N336 D341
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.30,Kd=50nM
Enzymatic activity
Enzyme Commision number 3.2.1.169: protein O-GlcNAcase.
External links
PDB RCSB:2vvn, PDBe:2vvn, PDBj:2vvn
PDBsum2vvn
PubMed18587388
UniProtQ89ZI2|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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