Structure of PDB 1wra Chain B Binding Site BS05

Receptor Information
>1wra Chain B (length=308) Species: 171101 (Streptococcus pneumoniae R6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESSGNKIHFINVQEGGSDAIILESNGHFAMVDTGEDYDFPDGSDSRYPWR
EGIETSYKHVLTDRVFRRLKELSVQKLDFILVTHTHSDHIGNVDELLSTY
PVDRVYLKKYSDSRITNSERLWDNLYGYDKVLQTATETGVSVIQNITQGD
AHFQFGDMDIQLYNYENETDSSGELKKIWDDNSNSLISVVKVNGKKIYLG
GDLDNVHGAEDKYGPLIGKVDLMKFNHHHDTNKSNTKDFIKNLSPSLIVQ
TSDSLPWKNGVDSEYVNWLKERGIERINAASKDYDATVFDIRKDGFVNIS
TSYKPIPS
Ligand information
Ligand IDPC
InChIInChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKeyYHHSONZFOIEMCP-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC[N+](C)(C)C
CACTVS 3.341C[N+](C)(C)CCO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCOP(=O)(O)O
FormulaC5 H15 N O4 P
NamePHOSPHOCHOLINE
ChEMBLCHEMBL1235161
DrugBankDB03945
ZINCZINC000001532692
PDB chain1wra Chain B Residue 501 [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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PDB1wra Crystal structure of phosphorylcholine esterase domain of the virulence factor choline-binding protein e from streptococcus pneumoniae: new structural features among the metallo-beta-lactamase superfamily
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H112 D114 W148 N208 D228 H253 H254
Binding residue
(residue number reindexed from 1)		H86 D88 W122 N182 D202 H227 H228
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.4.38: glycerophosphocholine cholinephosphodiesterase.
External links