Structure of PDB 2ww1 Chain D Binding Site BS01

Receptor Information
>2ww1 Chain D (length=737) 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
HEDLFKGGTIKVDMSNRPNLNRGTKEEDMPYSFSKEL
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 chain2ww1 Chain H Residue 1 [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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PDB2ww1 Mechanistic Insights Into a Ca2+-Dependent Family of A-Mannosidases in a Human Gut Symbiont.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		W88 E533 H584 E585
Binding residue
(residue number reindexed from 1)		W69 E514 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:2ww1, PDBe:2ww1, PDBj:2ww1
PDBsum2ww1
PubMed20081828
UniProtQ8A0N1

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