Structure of PDB 2yk6 Chain A Binding Site BS01

Receptor Information
>2yk6 Chain A (length=325) 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
WLKPVYALFTQSGIPILTFDDKLVP
Ligand information
Ligand IDCDP
InChIInChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyZWIADYZPOWUWEW-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
FormulaC9 H15 N3 O11 P2
NameCYTIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL425252
DrugBankDB04555
ZINCZINC000008215624
PDB chain2yk6 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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PDB2yk6 Structure and Mechanism of the Lipooligosaccharide Sialyltransferase from Neisseria Meningitidis
Resolution2.83 Å
Binding residue
(original residue number in PDB)		L254 G255 H280 R282 V298 I299 E300 S322 G323 A324
Binding residue
(residue number reindexed from 1)		L206 G207 H232 R234 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:2yk6, PDBe:2yk6, PDBj:2yk6
PDBsum2yk6
PubMed21880735
UniProtP72097|LST_NEIMB N-acetyllactosaminide alpha-2,3-sialyltransferase (Gene Name=lst)

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