Structure of PDB 2wvz Chain A Binding Site BS02

Receptor Information
>2wvz Chain A (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 IDKIF
InChIInChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1
InChIKeyOIURYJWYVIAOCW-PQMKYFCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C2N1C(=O)C(=O)N2)O)O)O)O
CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2NC(=O)C(=O)N12
ACDLabs 10.04O=C1C(=O)NC2N1C(C(O)C(O)C2O)CO
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2NC(=O)C(=O)N12
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H]2N1C(=O)C(=O)N2)O)O)O)O
FormulaC8 H12 N2 O6
NameKIFUNENSINE
ChEMBLCHEMBL1233851
DrugBankDB02742
ZINCZINC000003795857
PDB chain2wvz 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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PDB2wvz Mechanistic Insights Into a Ca2+-Dependent Family of A-Mannosidases in a Human Gut Symbiont.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S86 W88 W347 D348 W385 C393 M394 E533 D644
Binding residue
(residue number reindexed from 1)		S67 W69 W328 D329 W366 C374 M375 E514 D625
Annotation score1
Binding affinityMOAD: Ki=96uM
PDBbind-CN: -logKd/Ki=4.02,Ki=96uM
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:2wvz, PDBe:2wvz, PDBj:2wvz
PDBsum2wvz
PubMed20081828
UniProtQ8A0N1

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