Structure of PDB 6s0e Chain A Binding Site BS01

Receptor Information
>6s0e Chain A (length=496) Species: 2341022 (uncultured bacterium pG7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPGISLNEDNSHYFYTRAGRRLSAEEVDSWVDQYAGTQVKELMLCPNCMR
TSYASQVWDPIWRGYDPAGPDDQPLLASLPPEERVAARGWIHTAWQLHQD
GIDIYARWIRRCRQRGISPWISMRMNDVHYVNDERCFLHSEFWRENPQLR
RVPYRFAEWTDRAFDYGRAEVREHHLKLIRELAARYDFDGLELDWMRFGF
HFRPGYEAEGAEILTAFTAEVRRLLDDWEKRRGHKIHLGARIPSRPATAL
GLGMDAVTWARRGLVDMLVITPFWASAETDMPVEIWRQLLEGTGVTLAAG
LEVLLRPYPDSPLFQTNSLETVRGAAASLLDRGAQRIYLFNYMDSQTAME
DLENYPTLLREIGSLETLAGKPRRHVLTFADTWAPGEPRAIPLPATCRPG
EWRAFRLHTGPKPEPGEVIAALGIEGGAIGPETLEVRVNGELCAFLGLVD
LSKPRPDFPVYGFSVPLAAMRRGYNLIEVTARQELRFGWAEFLIRP
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 chain6s0e Chain A Residue 609 [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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PDB6s0e Inverting family GH156 sialidases define an unusual catalytic motif for glycosidase action.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N15 S16 C53 W95 R129 H134 R202 N346 Q351 T352
Binding residue
(residue number reindexed from 1)		N10 S11 C48 W90 R124 H129 R197 N341 Q346 T347
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.50,Ki=3.17uM
External links