Structure of PDB 2ww3 Chain F Binding Site BS01

Receptor Information
>2ww3 Chain F (length=738) 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
HEDLFKGGTIKVDMSNRPNLNRGTKEEDMPYSFSKELE
Ligand information
Ligand IDZ5L
InChIInChI=1S/C7H14O5S/c1-11-7-6(13)5(10)4(9)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
InChIKeyVHSKYAXEXJLKPC-VEIUFWFVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)S
CACTVS 3.370CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S
CACTVS 3.370CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S
ACDLabs 12.01SC1C(O)C(O)C(OC1OC)CO
OpenEye OEToolkits 1.7.6COC1C(C(C(C(O1)CO)O)O)S
FormulaC7 H14 O5 S
Namemethyl 2-thio-alpha-D-mannopyranoside
ChEMBL
DrugBank
ZINCZINC000083291225
PDB chain2ww3 Chain L Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ww3 Mechanistic Insights Into a Ca(2+)-Dependent Family of Alpha-Mannosidases in a Human Gut Symbiont.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W88 E533 Y579 H584 E585
Binding residue
(residue number reindexed from 1)		W69 E514 Y560 H565 E566
Annotation score1
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:2ww3, PDBe:2ww3, PDBj:2ww3
PDBsum2ww3
PubMed20081828
UniProtQ8A0N1

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