Structure of PDB 2yk5 Chain A Binding Site BS01

Receptor Information
>2yk5 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]
PVNLIFCYTILQMKVAERIMAQHPGERFYVVLMSENRNEKYDYYFNQIKD
KAEWAYFFHLPYGLNKSFNFIPTMAELKVKAMLLPKVKRIYLASLEKVSI
AAFLSTYPDAEIKTFDDGTINLIQSSSYLGDEFSVNGTIKRNFARMMIGD
WSIAKTRNASDEHYTIFKGLKNIMDDGRRKMTYLPLFDASELKAGDETGG
TVRILLGSPDKEMKEISEKAAKNFNIQYVAPHPRQTYGLSGVTTLNSPYV
IEDYILREIKKNPHTRYEIYTFFSGAALTMKDFPNVHVYALKPASLPEDY
WLKPVYALFTQSGIPILTFDDKLVPR
Ligand information
Ligand IDC
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 chain2yk5 Chain A Residue 1375 [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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PDB2yk5 Structure and Mechanism of the Lipooligosaccharide Sialyltransferase from Neisseria Meningitidis
Resolution2.32 Å
Binding residue
(original residue number in PDB)		L254 G255 H280 P281 V298 I299 E300 S322 G323 A324
Binding residue
(residue number reindexed from 1)		L206 G207 H232 P233 V250 I251 E252 S274 G275 A276
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.3.6: N-acetyllactosaminide alpha-2,3-sialyltransferase.
External links
PDB RCSB:2yk5, PDBe:2yk5, PDBj:2yk5
PDBsum2yk5
PubMed21880735
UniProtP72097|LST_NEIMB N-acetyllactosaminide alpha-2,3-sialyltransferase (Gene Name=lst)

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