Structure of PDB 4m4v Chain A Binding Site BS01

Receptor Information
>4m4v Chain A (length=385) Species: 330879 (Aspergillus fumigatus Af293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDPAKSAAPYHDEFPLFRSANMASPDKLSTGIGFHSFRIPAVVRTTTGRI
LAFAEGRRHTNQDFGDINLVYKRTKTTANNGASPSDWEPLREVVGSGAGT
WGNPTPVVDDDNTIYLFLSWNGATYSQNGKDVLPDGTVTKKIDSTWEGRL
HLYLTESRDDGNTWSKPVDLTKELTPDGWAWDAVGPGNGIRLTTGELVIP
AMGRNIIGRGAPGNRTWSVQRLSGAGAEGTIVQTPDGKLYRNDRPSQKGY
RMVARGTLEGFGAFAPDAGLPDPACQGSVLRYNSDAPARTIFLNSASGTS
RRAMRVRISYDADAKKFNYGRKLEDAKVSGAGHEGGYSSMTKTGDYKIGA
LVESDFFNDGTGKNSYRAIIWRRFNLSWILNGPNN
Ligand information
Ligand IDDAN
InChIInChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyJINJZWSZQKHCIP-UFGQHTETSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
CACTVS 3.341CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
FormulaC11 H17 N O8
Name2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
Neu5Ac2en
ChEMBLCHEMBL96712
DrugBankDB03991
ZINCZINC000004096465
PDB chain4m4v Chain A Residue 501 [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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PDB4m4v Active site mutants of a fungal KDNase
Resolution1.84 Å
Binding residue
(original residue number in PDB)		R59 D84 Q148 W202 E249 R265 R322 Y358
Binding residue
(residue number reindexed from 1)		R38 D63 Q127 W181 E228 R244 R301 Y337
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q83 E249
Catalytic site (residue number reindexed from 1) Q62 E228
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity

View graph for
Molecular Function
External links
PDB RCSB:4m4v, PDBe:4m4v, PDBj:4m4v
PDBsum4m4v
PubMed
UniProtQ4WQS0|SIA_ASPFU Exo-alpha-sialidase (Gene Name=AFUA_4G13800)

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