Structure of PDB 2yk7 Chain A Binding Site BS01

Receptor Information
>2yk7 Chain A (length=322) Species: 491 (Neisseria meningitidis serogroup B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVNLIFCYTILQMKVAERIMAQHPGERFYVVLMSENNNEKYDYYFNQIKD
KAEWAYFFHLPYGLNKSFNFIPTMAELKVKAMLLPKVKRIYLASLEKVSI
AAFLSTYPDAEIKTFDDGTINLIQSSSYLGDEFSVNGTIKRNFARMMIGD
WSIAKTRNASDEHYTIFKGLKNIMDDGRRKMTYLPLFDASELKAGDETGG
TVRILLGSPDKEMKEISEKAAKNFNIQYVAPHPRQTYGLSGVTTLNSPYV
IEDYILREIKKNPHTRYEIYTFFSGAALTMKDFPNVHVYALKPASLPEDY
WLKPVYALFTQSGIPILTFDDK
Ligand information
Ligand IDCSF
InChIInChI=1S/C20H30FN4O16P/c1-6(27)23-10-13(31)16(21)20(18(33)34,40-15(10)11(29)7(28)4-26)41-42(36,37)38-5-8-12(30)14(32)17(39-8)25-3-2-9(22)24-19(25)35/h2-3,7-8,10-17,26,28-32H,4-5H2,1H3,(H,23,27)(H,33,34)(H,36,37)(H2,22,24,35)/t7-,8-,10-,11-,12-,13-,14-,15-,16-,17-,20-/m1/s1
InChIKeyHNJLGUNKGJTPBF-JTKQZVQZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](F)[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
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[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
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)F)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@H](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)F)O
ACDLabs 10.04FC3C(O)C(NC(=O)C)C(OC3(OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O)C(=O)O)C(O)C(O)CO
FormulaC20 H30 F N4 O16 P
NameCYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC ACID;
CMP-3FNEUAC
ChEMBL
DrugBank
ZINCZINC000024734081
PDB chain2yk7 Chain A Residue 1371 [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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PDB2yk7 Structure and Mechanism of the Lipooligosaccharide Sialyltransferase from Neisseria Meningitidis
Resolution2.18 Å
Binding residue
(original residue number in PDB)		L254 G255 H280 P281 R282 V298 I299 E300 S322
Binding residue
(residue number reindexed from 1)		L206 G207 H232 P233 R234 V250 I251 E252 S274
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.3.6: N-acetyllactosaminide alpha-2,3-sialyltransferase.
External links
PDB RCSB:2yk7, PDBe:2yk7, PDBj:2yk7
PDBsum2yk7
PubMed21880735
UniProtP72097|LST_NEIMB N-acetyllactosaminide alpha-2,3-sialyltransferase (Gene Name=lst)

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