Structure of PDB 2vvs Chain A Binding Site BS01

Receptor Information

>2vvs Chain A (length=580) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLGMLISIGEK
GDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLK
DGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYI
YGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDI
KWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYID
EKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGD
RVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTI
AKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILP
SAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDK
ADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEV
LKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIK
PLIDRTFATVVKFFNQKFNAHLDATTDYMP

Ligand information

Ligand ID

OAN

InChI

InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12-,13-/m1/s1

InChIKey

PBLNJFVQMUMOJY-JXZOILRNSA-N

SMILES

Software	SMILES
CACTVS 3.370	CC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2
OpenEye OEToolkits 1.7.2	CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O
OpenEye OEToolkits 1.7.2	CC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O
CACTVS 3.370	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2
ACDLabs 12.01	O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2

Formula

C15 H19 N3 O7

Name

O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE;
PUGNAc

PDB chain

2vvs Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2vvs Elevation of Global O-Glcnac Levels in 3T3-L1 Adipocytes by Selective Inhibition of O-Glcnacase Does not Induce Insulin Resistance
Resolution	2.24 Å
Binding residue (original residue number in PDB)	G135 K166 D242 D243 Y282 W286 V314 W337 N339 D344 H433
Binding residue (residue number reindexed from 1)	G123 K154 D230 D231 Y270 W274 V302 W325 N327 D332 H421
Annotation score	1
Binding affinity	MOAD: Ki=46nM PDBbind-CN: -logKd/Ki=7.34,Ki=46nM

Enzymatic activity

Enzyme Commision number

3.2.1.169: protein O-GlcNAcase.

External links

PDB	RCSB:2vvs, PDBe:2vvs, PDBj:2vvs
PDBsum	2vvs
PubMed	18842583
UniProt	Q89ZI2\|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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