Structure of PDB 6xhk Chain A Binding Site BS01

Receptor Information
>6xhk Chain A (length=317) Species: 93061 (Staphylococcus aureus subsp. aureus NCTC 8325) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MINQVYQLVAPRQFEVTYNNVDIYSDYVIVRPLYMSICAADQRYYTGDEN
VLSQKLPMSLIHEGVGEVVFDSKGVFNKGTKVVMVPNTPDGFMQDFVLLN
HDRAVPLPDDIDLSIISYTELVTVSLHAIRRFEKKSISNKNTFGIWGDGN
LGYITAILLRKLYPESKIYVFGKTDYKLSHFSFVDDVFFINKIPEGLTFD
HAFECVGGRGSQSAINQMIDYISPEGSIALLGVSEFPVEVNTRLVLEKGL
TLIGSSRSGSKDFQDVVDLYIQYPDIVDKLALLKGQEFEIATINDLTEAF
EADLSTSWGKTVLKWIM
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain6xhk Chain A Residue 401 [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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PDB6xhk Crystallographic analysis of TarI and TarJ, a cytidylyltransferase and reductase pair for CDP-ribitol synthesis in Staphylococcus aureus wall teichoic acid biogenesis.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		C38 V148 G171 D172 G173 N174 L175 K197 K201 I214 V230 L255 V257 S280
Binding residue
(residue number reindexed from 1)		C38 V124 G147 D148 G149 N150 L151 K173 K177 I190 V206 L231 V233 S256
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.405: ribitol-5-phosphate 2-dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050256 ribitol-5-phosphate 2-dehydrogenase [(NAD(P)+] activity
Biological Process
GO:0019350 teichoic acid biosynthetic process
GO:0071555 cell wall organization
GO:1902012 poly(ribitol phosphate) teichoic acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6xhk, PDBe:6xhk, PDBj:6xhk
PDBsum6xhk
PubMed33819634
UniProtQ2G1B9|TARJ1_STAA8 Ribulose-5-phosphate reductase 1 (Gene Name=tarJ)

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