Structure of PDB 2wx9 Chain A Binding Site BS01

Receptor Information
>2wx9 Chain A (length=308) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADYDLKFGMNNGTSSNEYKAAEMFAKEVKEKSQGKIEISLYPSSQLGDDR
AMLKQLKDGSLDFTFAESARFQLFYPEAAVFALPYVISNYNVAQKALFDT
EFGKDLIKKMDKDLGVTLLSQAYNGTRQTTSNRAINSIADMKGLKLRVPN
AATNLAYAKYVGASPTPMAFSEVYLALQTNAVDGQENPLAAVQAQKFYEV
QKFLAMTNHILNDQLYLVSNETYKELPEDLQKVVKDAAENAAKYHTKLFV
DGEKDLVTFFEKQGVKITHPDLVPFKESMKPYYAEFVKQTGQKGESALKQ
IEAINPHH
Ligand information
Ligand IDNGE
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-AJKRCSPLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O
CACTVS 3.352OC[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 1.6.1C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O
CACTVS 3.352OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)=O
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)CO)C(O)C1
FormulaC11 H19 N O10
NameN-glycolyl-beta-neuraminic acid;
N-glycolylneuraminic acid;
sialic acid
ChEMBLCHEMBL496421
DrugBank
ZINCZINC000004096097
PDB chain2wx9 Chain A Residue 1309 [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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PDB2wx9 Water networks can determine the affinity of ligand binding to proteins.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		N10 D49 F65 A66 E67 R127 R147 F170 N187 Q214
Binding residue
(residue number reindexed from 1)		N10 D49 F65 A66 E67 R127 R147 F170 N187 Q214
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wx9, PDBe:2wx9, PDBj:2wx9
PDBsum2wx9
PubMed31518131
UniProtP44542|SIAP_HAEIN Sialic acid-binding periplasmic protein SiaP (Gene Name=siaP)

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