Structure of PDB 2ww0 Chain A Binding Site BS02

Receptor Information
>2ww0 Chain A (length=736) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDWTQYVNPLMGSQSTFELSTGNTYPAIARPWGMNFWTPQTGKMGDGWQY
TYTANKIRGFKQTHQPSPWINDYGQFSIMPIVGQPVFDEEKRASWFAHKG
EVATPYYYKVYLAEHDIVTEMTPTERAVLFRFTFPENDHSYVVVDAFDKG
SYIKIIPEENKIIGYTTRNSGGVPENFKNYFIIEFDKPFTYKATVENGNL
QENVAEQTTDHAGAIIGFKTRKGEQVNARIASSFISFEQAAANMNELGKD
NIEQLAQKGKDAWNQVLGKIEVEGGNLDQYRTFYSCLYRSLLFPRKFYEL
DANGQPIHYSPYNGQVLPGYMFTDTGFWDTFRCLFPLLNLMYPSVNKEMQ
EGLINTYLESGFFPEWASPGHRGCMVGNNSASILVDAYMKGVKVDDIKTL
YEGLIHGTENVHPEVSSTGRLGYEYYNKLGYVPYDVKINENAARTLEYAY
DDWCIYRLAKELKRPKKEISLFAKRAMNYKNLFDKESKLMRGRNEDGTFQ
SPFSPLKWGDAFTEGNSWHYTWSVFHDPQGLIDLMGGKEMFVTMMDSVFA
VPPIFDDSYYGQVIHEIREMTVMNMGNYAHGNQPIQHMIYLYDYAGQPWK
AQYWLRQVMDRMYTPGPDGYCGDEDNGQTSAWYVFSALGFYPVCPGTDEY
VMGTPLFKKATLHFENGNSLVIDAPNNSTENFYIDSMSFNGADHTKNYLR
HEDLFKGGTIKVDMSNRPNLNRGTKEEDMPYSFSKE
Ligand information
Ligand IDSWA
InChIInChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1
InChIKeyFXUAIOOAOAVCGD-WCTZXXKLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CC(C2C(C(CN2C1)O)O)O
OpenEye OEToolkits 1.5.0C1C[C@H]([C@@H]2[C@@H]([C@@H](C[N@]2C1)O)O)O
CACTVS 3.341O[C@@H]1CCCN2C[C@@H](O)[C@@H](O)[C@@H]12
CACTVS 3.341O[CH]1CCCN2C[CH](O)[CH](O)[CH]12
ACDLabs 10.04OC1CCCN2C1C(O)C(O)C2
FormulaC8 H15 N O3
Name1S-8AB-OCTAHYDRO-INDOLIZIDINE-1A,2A,8B-TRIOL;
SWAINSONINE
ChEMBLCHEMBL371197
DrugBankDB02034
ZINCZINC000003875041
PDB chain2ww0 Chain A Residue 801 [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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PDB2ww0 Mechanistic Insights Into a Ca2+-Dependent Family of A-Mannosidases in a Human Gut Symbiont.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W347 D348 W385 M394 E533 N601 D644
Binding residue
(residue number reindexed from 1)		W328 D329 W366 M375 E514 N582 D625
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.30,Ki=5uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000224 peptide-N4-(N-acetyl-beta-glucosaminyl)asparagine amidase activity
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006516 glycoprotein catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ww0, PDBe:2ww0, PDBj:2ww0
PDBsum2ww0
PubMed20081828
UniProtQ8A0N1

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