Structure of PDB 9cuz Chain R Binding Site BS01

Receptor Information
>9cuz Chain R (length=537) Species: 1209382 (Bufavirus-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGVGHSTGNYNNRTEFYYHGDEVTIVCHSSRHIHLNMSESEEYKIYDTDR
GPRFPTDQTLQGRDTINDSYHAQVETPWFLINPNSWGTWMNPADFQQLTT
TCREVTLEHLDQTLDNIVIKTVSKQGSGAEETTQYNNDLTALLQVALDKS
NQLPWVADNMYLDSLGYIPWRPCKLKQYSYHVNFWNTIDIISGPQQNQWQ
QVKKEIRWDDLQFTPIETTTEIDLLRTGDSWTSGPYKFNTKPTQLSYHWQ
STRHTGSVHPTDPPNAIGQQGQNIRDINGWQWGDRSDPMSAATRVSNFHI
GYSWPEWRIHYGSGGPAINPGAPFSQAPWSTDPQVRLTQGASEKAIFDYN
HGDDDPAHRDQWWQNNLPITGQTNWAPKNAHQANLSSNVPSRQEFWTQDY
HNTFGPFTAVDDVGIQYPWGAIWTKTPDTTHKPMMSAHAPFICKDGPPGQ
LLVKLAPNYTENLQTDGLGNNRIVTYATFWWTGKLILKGKLRLPRQFNLY
NLPGRPRGTEAKKFLPNEIGHFELPFMPGRCMPNYTM
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 chain9cuz Chain R Residue 601 [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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PDB9cuz Structural Characterization of Human Bufavirus 1: Receptor Binding and Endosomal pH-Induced Changes.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		R368 K376 D392 Q393 W394 W395 K545
Binding residue
(residue number reindexed from 1)		R336 K344 D360 Q361 W362 W363 K513
Annotation score4
External links