Structure of PDB 6ckl Chain A Binding Site BS01

Receptor Information
>6ckl Chain A (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 IDC5P
InChIInChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyIERHLVCPSMICTF-XVFCMESISA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)O
FormulaC9 H14 N3 O8 P
NameCYTIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL307679
DrugBankDB03403
ZINCZINC000003861744
PDB chain6ckl Chain A Residue 701 [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)		L10 A11 R12 N22 R71 A80 Q104 T106
Binding residue
(residue number reindexed from 1)		L10 A11 R12 N22 R71 A80 Q104 T106
Annotation score3
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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