Structure of PDB 7a5q Chain B Binding Site BS01

Receptor Information
>7a5q Chain B (length=299) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATTLKMGMQASVGSVEYNSAKMLADTLEEMSQGEIKLALYPSAQLGDDRA
MLQQLTLGDLDITYAEFGRMGLWIPRAEAVMLPYVAKDFDHLRRMFESDF
GQGVRDEMLQKFNWRALDTWYNGTRETTSNRPLNSIEDFKGLKLRVPNAK
QNLNYAKLSGASPTPMSFSEVYLALQTNAVDGQENPLPTIKTMKFYEVQK
NLAMTHHIVNDQMVIISESTWQKLSDTDKDIIQKAVQKVGDAHTQTVKTQ
EAELVSFFKSEGINVTYPDLEPFREAMQPLYKEFDSNIGQPIVSKLAAM
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 chain7a5q Chain B 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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PDB7a5q Triggering Closure of a Sialic Acid TRAP Transporter Substrate Binding Protein through Binding of Natural or Artificial Substrates.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		Q9 D48 Y64 E66 R69 R125 R145 F168 N185
Binding residue
(residue number reindexed from 1)		Q9 D48 Y64 E66 R69 R125 R145 F168 N185
Annotation score4
Binding affinityMOAD: Kd=300nM
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

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Biological Process
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Cellular Component
External links
PDB RCSB:7a5q, PDBe:7a5q, PDBj:7a5q
PDBsum7a5q
PubMed33316271
UniProtQ9KR64|SIAP_VIBCH Sialic acid-binding periplasmic protein SiaP (Gene Name=siaP)

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