Structure of PDB 6d9t Chain A Binding Site BS02

Receptor Information
>6d9t Chain A (length=376) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGHMKIGITCYPSMGGSGIIATELGIKLAERGHEVHFITSNIPFRIRKPL
PNMIFHQVEVNQYAVFQYPPYDITLSTKIAEVIKEYDLDLLHMHYAVPHA
ICGILAREMSGKDIKIMTTLHGTDITVLGYDHSLQGAIKFGIEKSDIVTS
VSKSLAQETHEIIETNKEIIPIYNFVRENEFPTKHNTALKSQFGIAPDEK
VLIHVSNFRQVKRIDTIIETFAKVREKIPSKLILLGDGPELVPMRQLTKE
LNVEEDVLFLGKQDCVSEFYQLSDLVLLLSEKESFGLTLLEAMKTGVVPI
GSNAGGIKEVIKHGETGFVVDVGDCDSASDYAIRLLEDKVLYNKLQKNML
ADIAERFGSELITDQYEYYYQKMLNE
Ligand information
Ligand IDUDP
InChIInChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyXCCTYIAWTASOJW-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
FormulaC9 H14 N2 O12 P2
NameURIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL130266
DrugBankDB03435
ZINCZINC000004490939
PDB chain6d9t Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6d9t A structural and functional analysis of the glycosyltransferase BshA from Staphylococcus aureus: Insights into the reaction mechanism and regulation of bacillithiol production.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G13 V202 K209 K259 Q260 V263 L284 T285 E288
Binding residue
(residue number reindexed from 1)		G16 V205 K212 K262 Q263 V266 L287 T288 E291
Annotation score2
Enzymatic activity
Enzyme Commision number 2.4.1.345: phosphatidyl-myo-inositol alpha-mannosyltransferase.
2.4.1.57: Transferred entry: 2.4.1.345.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016757 glycosyltransferase activity
GO:0016758 hexosyltransferase activity
GO:0043750 phosphatidylinositol alpha-mannosyltransferase activity
Biological Process
GO:0071793 bacillithiol biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6d9t, PDBe:6d9t, PDBj:6d9t
PDBsum6d9t
PubMed30968475
UniProtA0A068A5A2

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