Structure of PDB 2xa5 Chain A Binding Site BS01

Receptor Information
>2xa5 Chain A (length=309) 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
IEAINPHHH
Ligand information
Ligand IDSLB
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-PFQGKNLYSA-N
SMILES
SoftwareSMILES
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
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
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-beta-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
O-sialic acid;
5-N-ACETYL-BETA-D-NEURAMINIC ACID;
BETA-SIALIC ACID
ChEMBLCHEMBL165084
DrugBankDB04265
ZINCZINC000003793840
PDB chain2xa5 Chain A Residue 1310 [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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PDB2xa5 Water networks can determine the affinity of ligand binding to proteins.
Resolution1.09 Å
Binding residue
(original residue number in PDB)		N10 D49 F65 E67 R70 R127 R147 F170 N187 Q214 H309
Binding residue
(residue number reindexed from 1)		N10 D49 F65 E67 R70 R127 R147 F170 N187 Q214 H309
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
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Cellular Component
External links
PDB RCSB:2xa5, PDBe:2xa5, PDBj:2xa5
PDBsum2xa5
PubMed31518131
UniProtP44542|SIAP_HAEIN Sialic acid-binding periplasmic protein SiaP (Gene Name=siaP)

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