Structure of PDB 2bib Chain A Binding Site BS01

Receptor Information
>2bib Chain A (length=540) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QESSGNKIHFINVQEGGSDAIILESNGHFAMVDTGEDYDFPDGSDSRYPW
REGIETSYKHVLTDRVFRRLKELSVQKLDFILVTHTHSDHIGNVDELLST
YPVDRVYLKKYSDSRITNSERLWDNLYGYDKVLQTATETGVSVIQNITQG
DAHFQFGDMDIQLYNYENETDSSGELKKIWDDNSNSLISVVKVNGKKIYL
GGDLDNVHGAEDKYGPLIGKVDLMKFNHHHDTNKSNTKDFIKNLSPSLIV
QTSDSLPWKNGVDSEYVNWLKERGIERINAASKDYDATVFDIRKDGFVNI
STSYKPIPSFQAGWHKSAYGNWWYQAPDSTGEYAVGWNEIEGEWYYFNQT
GILLQNQWKKWNNHWFYLTDSGASAKNWKKIDGIWYYFNKENQMEIGWVQ
DKEQWYYLDVDGSMKTGWLQYMGQWYYFAPSGEMKMGWVKDKETWYYMDS
TGVMKTGEIEVAGQHYYLEDSGAMKQGWHKKANDWYFYKTDGSRAVGWIK
DKDKWYFLKENGQLLVNGKTPEGYTVDSSGAWLVDVSIEK
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 chain2bib Chain A Residue 1541 [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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PDB2bib Insights Into Pneumococcal Pathogenesis from Crystal Structure of the Modular Teichoic Acid Phosphorylcholine Esterase Pce
Resolution1.92 Å
Binding residue
(original residue number in PDB)		H87 D89 W123 N183 D203 H228 H229 K540
Binding residue
(residue number reindexed from 1)		H87 D89 W123 N183 D203 H228 H229 K540
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N227 S374
Catalytic site (residue number reindexed from 1) N227 S374
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:2bib, PDBe:2bib, PDBj:2bib
PDBsum2bib
PubMed15895092
UniProtQ8DQ62

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