Structure of PDB 2xm1 Chain B Binding Site BS01

Receptor Information
>2xm1 Chain B (length=643) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKG
MLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYAL
QTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYG
KNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVW
AIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQ
AELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPS
IQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGP
VYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWK
DAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAF
KEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKL
TAEMGEEVLKMVERNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVK
TATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMNLPLQVKANR
VLISPVEIELDAIYPGENIQILSAGLQKAPVKFVRFFVLTIEK
Ligand information
Ligand IDLTM
InChIInChI=1S/C8H14N2O5/c1-3(12)9-5-7(14)6(13)4(2-11)10-8(5)15/h4-7,11,13-14H,2H2,1H3,(H,9,12)(H,10,15)/t4-,5-,6-,7-/m1/s1
InChIKeyDLGBPZFGIMUEIM-DBRKOABJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](NC1=O)CO)O)O
CACTVS 3.352CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)NC1=O
OpenEye OEToolkits 1.6.1CC(=O)NC1C(C(C(NC1=O)CO)O)O
ACDLabs 10.04O=C1NC(CO)C(O)C(O)C1NC(=O)C
CACTVS 3.352CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)NC1=O
FormulaC8 H14 N2 O5
NameN-ACETYL GLUCONOLACTAM
ChEMBL
DrugBank
ZINCZINC000095920947
PDB chain2xm1 Chain B Residue 1716 [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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PDB2xm1 Inhibition of a Bacterial O-Glcnacase Homologue by Lactone and Lactam Derivatives: Structural, Kinetic and Thermodynamic Analyses.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G135 K166 D242 Y282 V314 W337 N339 D344
Binding residue
(residue number reindexed from 1)		G131 K162 D238 Y278 V310 W333 N335 D340
Annotation score2
Binding affinityMOAD: Kd=8.5uM
Enzymatic activity
Enzyme Commision number 3.2.1.169: protein O-GlcNAcase.
Gene Ontology
Molecular Function
GO:0015929 hexosaminidase activity
GO:0016231 beta-N-acetylglucosaminidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0042802 identical protein binding
GO:0102571 [protein]-3-O-(N-acetyl-D-glucosaminyl)-L-serine/L-threonine O-N-acetyl-alpha-D-glucosaminase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006517 protein deglycosylation
GO:1901135 carbohydrate derivative metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xm1, PDBe:2xm1, PDBj:2xm1
PDBsum2xm1
PubMed20689974
UniProtQ89ZI2|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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