Structure of PDB 4x7m Chain B Binding Site BS01

Receptor Information
>4x7m Chain B (length=493) Species: 904724 (Staphylococcus aureus subsp. aureus 21178) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKIFMMVHELDVNKGGMTSSMFNRSKEFYDADIPADIVTFDYKGNYDEI
IKALKKQGKMDRRTKMYNVFEYFKQISNNKHFKSNKLLYKHISERLKNTI
EIEESKGISRYFDITTRTYIAYIRKSKSEKVIDFFKDNKRIERFSFIDNK
VHMKETFNVDNKVCYQVFYDEKGYPYISRNINANNGAVGKTYVLVNKKEF
KNNLALCVYYLEKLIKDSKDSIMICDGPGSFPKMFNTNHKNAQKYGVIHV
NHHENFDDTGAFKKSEKYIIENANKINGVIVLTEAQRLDILNQFDVENIF
TISNFVKIHNAPKHFQTEKIVGHISRMVPTKRIDLLIEVAELVVKKDNAV
KFHIYGEGSVKDKIAKMIEDKNLERNVFLKGYTTTPQKCLEDFKLVVSTS
QYEGQGLSMIEAMISKRPVVAFDIKYGPSDFIEDNKNGYLIENHNINDMA
DKILQLVNNDVLAAEFGSKARENIIEKYSTESILEKWLNLFNS
Ligand information
Ligand IDUD1
InChIInChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyLFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
FormulaC17 H27 N3 O17 P2
NameURIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
ChEMBLCHEMBL388154
DrugBankDB03397
ZINCZINC000008551100
PDB chain4x7m 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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PDB4x7m Structure and mechanism of Staphylococcus aureus TarM, the wall teichoic acid alpha-glycosyltransferase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G16 G17 H249 V250 N304 I324 S325 R326 K331 G356 Y382 T383 P386 Y402 E403 G404 G406 S408 E411
Binding residue
(residue number reindexed from 1)		G16 G17 H249 V250 N304 I324 S325 R326 K331 G356 Y382 T383 P386 Y402 E403 G404 G406 S408 E411
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.1.70: poly(ribitol-phosphate) alpha-N-acetylglucosaminyltransferase.
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity
GO:0047269 poly(ribitol-phosphate) N-acetylglucosaminyltransferase activity
Biological Process
GO:0019350 teichoic acid biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4x7m, PDBe:4x7m, PDBj:4x7m
PDBsum4x7m
PubMed25624472
UniProtA0A0H2WWV6|TARM_STAAC Poly(ribitol-phosphate) alpha-N-acetylglucosaminyltransferase (Gene Name=tarM)

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