Structure of PDB 6ckl Chain B Binding Site BS01

Receptor Information
>6ckl Chain B (length=225) Species: 487 (Neisseria meningitidis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKQNIAVILARQNSKGLPLKNLRKMNGISLLGHTINAAISSKCFDRIIV
STDGGLIAEEAKNFGVEVVLRPAELASDTASSISGVIHALETIGSNSGTV
TLLQPTSPLRTGAHIREAFSLFDEKIKGSVVSACPMEHHPLKTLLQINNG
EYAPMRHLSDLEQPRQQLPQAFRPNGAIYINDTASLIANNCFFIAPTKLY
IMSHQDSIDIDTELDLQQAENILNH
Ligand information
Ligand IDDAN
InChIInChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyJINJZWSZQKHCIP-UFGQHTETSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=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
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
CACTVS 3.341CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
FormulaC11 H17 N O8
Name2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
Neu5Ac2en
ChEMBLCHEMBL96712
DrugBankDB03991
ZINCZINC000004096465
PDB chain6ckl Chain A Residue 703 [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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PDB6ckl Catalytic Cycle ofNeisseria meningitidisCMP-Sialic Acid Synthetase Illustrated by High-Resolution Protein Crystallography.
Resolution2.684 Å
Binding residue
(original residue number in PDB)		S82 Q104 Y179 F192
Binding residue
(residue number reindexed from 1)		S82 Q104 Y179 F192
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.89,IC50=130uM
Enzymatic activity
Enzyme Commision number 2.7.7.43: N-acylneuraminate cytidylyltransferase.
Gene Ontology
Molecular Function
GO:0008781 N-acylneuraminate cytidylyltransferase activity
GO:0016779 nucleotidyltransferase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6ckl, PDBe:6ckl, PDBj:6ckl
PDBsum6ckl
PubMed31583886
UniProtP0A0Z8|NEUA_NEIME N-acylneuraminate cytidylyltransferase (Gene Name=neuA)

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