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Structure of PDB 4hiz Chain C Binding Site BS02

Receptor Information
>4hiz Chain C (length=655) Species: 948870 (Escherichia phage phi92) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGRNLTFKVTTLPDISKFKNAAFVYERIVGQPLTYVSEGFFDGNLTKITD
TPFYNAWTQDKTFVYDNVIYAPFMAGERHGVQNLHVAWVKSGDDGQTWSM
PEWLTPIHPDYTADKVNYHCMSMGVCGNRLYAVIETRYLSNMRLKKAELW
SRPMPYYRRPTGGITISSGSTTATIVLKKHGLKVGDAVNFSNSGATGVSG
NMTVASVINKDTFTVTLARAATSNIDNTGTTWHFGTRFWDSPWEITELPD
VAYSTNADLCVTETHSFTVIDDDNYTFAVGYHNGDISPRRLGILYFNNAY
SDPSSFTRRTISQEYADNAAEPCIKYYDGILYLTTRGTSTSAAGSTLAMS
ADLGENWNYLRFPNNVHHTNLPFAKVGDYLYIFGTERSFGEWEGQELDNR
YKGTYPRTFMCKINVSSWPVSLSNVQWFNITDQIYQGHIVNSACGVGSVC
VKDGWLYYIFGGEDFLSPWSIGDNSKKLWYKHDGHPADLYSYRLKITEHD
FVSRDFKYGATPNRTLPVSMGTDGVRHVSAPVTFDNDVQMYSLTVTGLEH
DGTQQSAVRVKLDGDYGVIAKNIPIKNPSEQRLILCGGETPYTTDGSLLQ
LYGSNHTYPNRAILYAPGGAYTQNNFMPYLDGQVSLGGASNRWSEVYAST
GTINT
Ligand information
Ligand IDSIA
InChIInChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKeySQVRNKJHWKZAKO-YRMXFSIDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)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)O
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
FormulaC11 H19 N O9
NameN-acetyl-alpha-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
alpha-sialic acid;
O-SIALIC ACID
ChEMBLCHEMBL1234621
DrugBankDB03721
ZINCZINC000004081651
PDB chain4hiz Chain F Residue 2 [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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PDB4hiz Crystal Structure of Endosialidase from Phage phi92 that cleaves alpha2,8- and alpha2,9-linked polysialic acid
Resolution1.601 Å
Binding residue
(original residue number in PDB)		S292 N293 S300
Binding residue
(residue number reindexed from 1)		S191 N192 S199
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y155 H180 E422 R437 R488
Catalytic site (residue number reindexed from 1) Y54 H79 E321 R336 R387
Enzyme Commision number 3.2.1.129: endo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0016996 endo-alpha-(2,8)-sialidase activity

View graph for
Molecular Function
External links

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