Structure of PDB 6h76 Chain A Binding Site BS01

Receptor Information
>6h76 Chain A (length=308) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADYDLKFGMNAGTSSNEYKAAEMFAKEVKEKSQGKIEISLYPSSQLGDDR
AMLKQLKDGSLDFTFAESARFQLFYPEAAVFALPYVISNYNVAQKALFDT
EFGKDLIKKMDKDLGVTLLSQAYNGTRQTTSNRAINSIADMKGLKLRVPN
AATNLAYAKYVGASPTPMAFSEVYLALQTNAVDGQENPLAAVQAQKFYEV
QKFLAMTNHILNDQLYLVSNETYKELPEDLQKVVKDAAENAAKYHTKLFV
DGEKDLVTFFEKQGVKITHPDLVPFKESMKPYYAEFVKQTGQKGESALKQ
IEAINPHH
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 chain6h76 Chain A Residue 401 [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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PDB6h76 Water Networks Can Determine the Affinity of Ligand Binding to Proteins.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		N10 D49 E67 R70 R127 R147 F170 N187 Q214
Binding residue
(residue number reindexed from 1)		N10 D49 E67 R70 R127 R147 F170 N187 Q214
Annotation score4
Binding affinityMOAD: Kd=0.03uM
PDBbind-CN: -logKd/Ki=7.52,Kd=0.030uM
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:6h76, PDBe:6h76, PDBj:6h76
PDBsum6h76
PubMed31518131
UniProtP44542|SIAP_HAEIN Sialic acid-binding periplasmic protein SiaP (Gene Name=siaP)

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