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Structure of PDB 4jno Chain A Binding Site BS01

Receptor Information
>4jno Chain A (length=586) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTHLFACGIKRKSIKWICRENSEKITVCVPDRKIQLCIANFLNSRLETME
KFKEIFLISVNTEAKLLYNKNEGKDPSIFCNELRNSFSDFRNSFIGDDMD
FGGNTDRVKGYINKKFSDYYKEKNVEKLNNIKKEWWEKNKANLWNHMIVN
HKGNIAKECAIIPAEEPQINLWIKEWNENFLMEKKRLFLNIKDKCVENKK
YEACFGGCRLPCSSYTSFMKKSKTQMEVLTNLYKKKNSGVDKNNFLNDLF
KKNNKNDLDDFFKNEKEYDDLCDCRYTATIIKSFLNGPAKNDVDIASQIN
VNDLRGFGCNYKSNNEKSWNCAGTFTNKFPGTCEPPRRQTLCLGRTYLLH
RGHEEDYKEHLLGASIYEAQLLKYKYKEKDENALCSIIQNSYADLADIIK
GSDIIKDYYGKKMEENLNKVNKDKKRNEESLKIFREKWWDENKENVWKVM
SAVLKNKETCKDYDKFQKIPQFLRWFKEWGDDFCEKRKEKIYSFESFKVE
CKKKTCKNKCSEYKKWIDLKKSEYEKQVDKYTKDKNKKMYDNIDEVKEAN
VYLKEKSKECKDVNFDDKIFNEAPNEYEDMCKKCDE
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 chain4jno Chain A Residue 801 [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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PDB4jno Molecular Basis for Sialic Acid-dependent Receptor Recognition by the Plasmodium falciparum Invasion Protein Erythrocyte-binding Antigen-140/BAEBL.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		C456 N457 K464 Q486 T487 L488
Binding residue
(residue number reindexed from 1)		C309 N310 K317 Q339 T340 L341
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046789 host cell surface receptor binding
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links

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