Structure of PDB 4bes Chain A Binding Site BS01

Receptor Information
>4bes Chain A (length=469) Species: 272624 (Legionella pneumophila subsp. pneumophila str. Philadelphia 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNLPGLYFLQAYPSEEIWRLFVDGRFWSKENGWRGYESREPGCLNAALES
LCSIALQVEKSGEEFELSVDLIKRIHKKCGPGELRTDEPVSFGIPAGRAS
IKGIEEFLSLVFLTEGGAEFGPGKAGPFGPRFDKNYFKNLNPEQIPDLAK
QIYFDMCKYGHSNTNHFYLAVMKNVDVYLEKITQSYNKEIKTAETLDEKL
KIIVKHIRMYEVLHPFRDANGRTFVNNLLNIPLMQQGLPPATFYEPNVFD
LYSAEELVVVVKEAIFNTVEIIEQSKRKTPITLYGYHSSLEEQTKFRDML
DSPSYEKIKHMDFSDLNPEKLHLKTQKCLSSLNEQYPLHRGAIYLSDPGE
IKLLLSNRNESQINQQIEQGAPPIYVGKTPAHLAVISGNMAMLDELIAKK
ADLSLQDYDGKTALHYAAECGNMQIMGKILKVVLSQEDAIKVLNIKDNHG
KTAFHYAAEFGTPELISAL
Ligand information
Ligand IDC5P
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 chain4bes Chain A Residue 1000 [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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PDB4bes Structure of the Legionella Effector Ankx Reveals the Mechanism of Phosphocholine Transfer by the Fic Domain.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		D28 F31 Y41 R44 A234 N235 G236 R237 N262
Binding residue
(residue number reindexed from 1)		D23 F26 Y36 R39 A219 N220 G221 R222 N247
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.-
External links
PDB RCSB:4bes, PDBe:4bes, PDBj:4bes
PDBsum4bes
PubMed23572077
UniProtQ5ZXN6|ANKX_LEGPH Phosphocholine transferase AnkX (Gene Name=ankX)

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