Structure of PDB 3l7k Chain D Binding Site BS01

Receptor Information
>3l7k Chain D (length=395) Species: 176279 (Staphylococcus epidermidis RP62A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFKVNQFRKTLRHVKNIVLRRKNKERSLYDLTDKEDNVKPKTIVFESFGG
KNYSDSPKYIYEYMQKYYPNYRYIWSFKNPDKNVVPGSAEKVKRNSAEYY
QAYSEASHWVSNARTPLYLNKKENQTYIQTWNGTPLKRLANDMKVVRMPG
TTTPKYKRNFNRETSRWDYLISPNRYSTEIFRSAFWMDEERILEIGYPRN
DVLVNRANDQEYLDEIRTHLNLPSDKKVIMYAPTWRLKIDLDNLYKELGD
DYVILLRMHYLISNALDLSGYENFAIDVSNYNDVSELFLISDCLITDYSS
VMFDYGILKRPQFFFAYDIDKYDGFYMNYMEDLPGPIYTEPYGLAKELKN
LDKVQQQYQEKIDAFYDRFCSVDNGKASQYIGDLIHKDIKEQLEH
Ligand information
Ligand IDC2G
InChIInChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7+,9+,10+,11+/m0/s1
InChIKeyHHPOUCCVONEPRK-CNYIRLTGSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OCC(O)CO)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@@H](O)CO)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H](CO)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O)CO)[CH](O)[CH]2O
FormulaC12 H21 N3 O13 P2
Name[CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER;
CYTIDINE 5'-DIPHOSPHOGLYCEROL
ChEMBL
DrugBankDB02484
ZINCZINC000008551188
PDB chain3l7k Chain D Residue 730 [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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PDB3l7k Structure of the bacterial teichoic acid polymerase TagF provides insights into membrane association and catalysis.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		W443 N444 G445 P447 R511 A544 R582 H584 V609 S624 S625 V626
Binding residue
(residue number reindexed from 1)		W131 N132 G133 P135 R199 A232 R257 H259 V284 S299 S300 V301
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.8.12: teichoic acid poly(glycerol phosphate) polymerase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0047355 CDP-glycerol glycerophosphotransferase activity
Biological Process
GO:0019350 teichoic acid biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3l7k, PDBe:3l7k, PDBj:3l7k
PDBsum3l7k
PubMed20400947
UniProtQ5HLM5|TAGF_STAEQ Teichoic acid poly(glycerol phosphate) polymerase (Gene Name=tagF)

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