Structure of PDB 2yk4 Chain A Binding Site BS01

Receptor Information
>2yk4 Chain A (length=326) Species: 491 (Neisseria meningitidis serogroup B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPVNLIFCYTILQMKVAERIMAQHPGERFYVVLMSENRNEKYDYYFNQIK
DKAEWAYFFHLPYGLNKSFNFIPTMAELKVKAMLLPKVKRIYLASLEKVS
IAAFLSTYPDAEIKTFDDGTINLIQSSSYLGDEFSVNGTIKRNFARMMIG
DWSIAKTRNASDEHYTIFKGLKNIMDDGRRKMTYLPLFDASELKAGDETG
GTVRILLGSPDKEMKEISEKAAKNFNIQYVAPHPRQTYGLSGVTTLNSPY
VIEDYILREIKKNPHTRYEIYTFFSGAALTMKDFPNVHVYALKPASLPED
YWLKPVYALFTQSGIPILTFDDKLVP
Ligand information
Ligand IDEGC
InChIInChI=1S/C32H58O10/c1-31(2,3)28-32(4,5)29-6-8-30(9-7-29)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33/h6-9,33H,10-28H2,1-5H3
InChIKeyVJYAJQFKKLYARJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO
ACDLabs 10.04O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOCCOCCOCCO
FormulaC32 H58 O10
Name2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOX Y}-ETHOXY)-ETHANOL;
TRITON X-100
ChEMBL
DrugBank
ZINCZINC000039470915
PDB chain2yk4 Chain A Residue 1374 [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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PDB2yk4 Structure and Mechanism of the Lipooligosaccharide Sialyltransferase from Neisseria Meningitidis
Resolution1.94 Å
Binding residue
(original residue number in PDB)		Y56 L112 N113 I148 A150 F151
Binding residue
(residue number reindexed from 1)		Y9 L65 N66 I101 A103 F104
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.3.6: N-acetyllactosaminide alpha-2,3-sialyltransferase.
External links
PDB RCSB:2yk4, PDBe:2yk4, PDBj:2yk4
PDBsum2yk4
PubMed21880735
UniProtP72097|LST_NEIMB N-acetyllactosaminide alpha-2,3-sialyltransferase (Gene Name=lst)

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