Structure of PDB 1jyl Chain B Binding Site BS02

Receptor Information
>1jyl Chain B (length=228) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRVKAIILAAGLGTRLRPLTENTPKALVQVNQKPLIEYQIEFLKEKGIND
IIIIVGYLKEQFDYLKEKYGVRLVFNDKYADYNNFYSLYLVKEELANSYV
IDADNYLFKNMFRNDLTRSTYFSVYREDCTNEWFLVYGDDYKVQDIIVDS
KAGRILSGVSFWDAPTAEKIVSFIDKAYVSGEFVDLYWDNMVKDNIKELD
VYVEELEGNSIYEIDSVQDYRKLEEILK
Ligand information
Ligand IDCDC
InChIInChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
InChIKeyRZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
CACTVS 3.341C[N+](C)(C)CCO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
CACTVS 3.341C[N+](C)(C)CCO[P]([O-])(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
ACDLabs 10.04[O-]P(=O)(OCC[N+](C)(C)C)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
FormulaC14 H26 N4 O11 P2
Name[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM
ChEMBLCHEMBL1231700
DrugBankDB12153
ZINC
PDB chain1jyl Chain B Residue 2991 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1jyl Structure and mechanism of CTP:phosphocholine cytidylyltransferase (LicC) from Streptococcus pneumoniae.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L11 A12 A13 G14 N87 S90 D107 W136 Y190 D192 D218
Binding residue
(residue number reindexed from 1)		L8 A9 A10 G11 N84 S87 D104 W133 Y187 D189 D215
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.15: choline-phosphate cytidylyltransferase.
Gene Ontology
Molecular Function
GO:0016779 nucleotidyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0019350 teichoic acid biosynthetic process
GO:0070395 lipoteichoic acid biosynthetic process
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1jyl, PDBe:1jyl, PDBj:1jyl
PDBsum1jyl
PubMed11706035
UniProtQ8DPI6|LICC_STRR6 Choline-phosphate cytidylyltransferase (Gene Name=licC)

[Back to BioLiP]