Structure of PDB 8u5o Chain A Binding Site BS01

Receptor Information
>8u5o Chain A (length=449) Species: 195103 (Clostridium perfringens ATCC 13124) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVEGAVKTEPVDLFHPGFLNSSNYRIPALFKTKEGTLIASIDARRHGGAD
APNNDIDTAVRRSEDGGKTWDEGQIIMDYPDKSSVIDTTLIEDDETGRIF
LLVTHFPSKYGFWNAGLGSGFKNIDGKEYLCLYDSSGKEFTVRENVVYDK
DSNKTEYTTNALGDLFRNGTKIDNINSSTAPLKAKGTSYINLVYSDDDGK
TWSEPQNINFQVKKDWMKFLGIAPGRGIQIKNGEHKGRIVVPVYYTNEKG
KQSSAVIYSDDSGKNWTIGESPNDNRKLENGKIINSKTLSDDAPQLTECQ
VVEMPNGQLKLFMRNLSGYLNIATSFDGGATWDETVEKDTNVLEPYCQLS
VINYSQKVDGKDAVIFSNPNARSRSNGTVRIGLINQVGTYENGEPKYEFD
WKYNKLVKPGYYAYSCLTELSNGNIGLLYEGTPSEEMSYIEMNLKYLES
Ligand information
Ligand IDNGC
InChIInChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11+/m0/s1
InChIKeyFDJKUWYYUZCUJX-VTERZIIISA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O
OpenEye OEToolkits 1.7.2C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O
OpenEye OEToolkits 1.7.2C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O
CACTVS 3.370OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)=O
ACDLabs 12.01O=C(O)C1(O)OC(C(NC(=O)CO)C(O)C1)C(O)C(O)CO
FormulaC11 H19 N O10
NameN-glycolyl-alpha-neuraminic acid;
N-glycolylneuraminic acid;
sialic acid;
3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
ChEMBL
DrugBank
ZINCZINC000004096098
PDB chain8u5o Chain A Residue 1701 [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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PDB8u5o A "terminal" case of glycan catabolism: structural and enzymatic characterization of the sialidases of Clostridium perfringens.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R1266 D1291 I1327 D1328 F1347 F1353 F1460 Y1485 Q1493 E1539 R1555 R1615 Y1655
Binding residue
(residue number reindexed from 1)		R25 D50 I86 D87 F106 F112 F219 Y244 Q252 E298 R314 R374 Y414
Annotation score4
External links