Structure of PDB 6ckm Chain A Binding Site BS01

Receptor Information
>6ckm 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 IDNCC
InChIInChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1
InChIKeyTXCIAUNLDRJGJZ-BILDWYJOSA-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[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N)C(O)=O
ACDLabs 10.04O=C(NC1C(O)CC(OC1C(O)C(O)CO)(OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O)C(=O)O)C
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)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)(O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)C(O)=O
FormulaC20 H31 N4 O16 P
NameCYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID
ChEMBLCHEMBL1234647
DrugBankDB02485
ZINCZINC000008215638
PDB chain6ckm 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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PDB6ckm Catalytic Cycle ofNeisseria meningitidisCMP-Sialic Acid Synthetase Illustrated by High-Resolution Protein Crystallography.
Resolution1.543 Å
Binding residue
(original residue number in PDB)		L10 A11 R12 N22 R71 S82 Q104 Y179 F192
Binding residue
(residue number reindexed from 1)		L10 A11 R12 N22 R71 S82 Q104 Y179 F192
Annotation score2
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:6ckm, PDBe:6ckm, PDBj:6ckm
PDBsum6ckm
PubMed31583886
UniProtP0A0Z8|NEUA_NEIME N-acylneuraminate cytidylyltransferase (Gene Name=neuA)

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