Structure of PDB 6aci Chain A Binding Site BS01

Receptor Information
>6aci Chain A (length=304) Species: 574521 (Escherichia coli O127:H6 str. E2348/69) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPSFAGKEYSLEPIDERTPILFQWFEARPERYEKGEVPILNTKEHPYLSN
IINAAKIENERIIGVLVDGNFTYEQKKEFLNLENEHQNIAIIYRADVDFS
MYDKKLSDIYLENIHKQESYPASERDNYLLGLLREELKNIPEGKDSLIES
YAEKREHTWFDFFRNLAILKAGSLFTETGKTGCHNISPCSGCIYLDADMI
ITDKLGVLYAPDGIAVHVDCNDEIKSLENGAIVVNRSNHPALLAGLDIMK
SKVDAHPYYDGLGKGIKRHFNYSSLHNYNAFCDFIEFKHENIIPNTSMYT
SSSW
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 chain6aci Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6aci Structural and Functional Insights into Host Death Domains Inactivation by the Bacterial Arginine GlcNAcyltransferase Effector.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		Q48 W49 F50 Y72 F185 D221 D223 S322 S327 S328 W329
Binding residue
(residue number reindexed from 1)		Q23 W24 F25 Y47 F160 D196 D198 S297 S302 S303 W304
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016757 glycosyltransferase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
GO:0090729 toxin activity
GO:0106362 protein-arginine N-acetylglucosaminyltransferase activity
Biological Process
GO:0034054 symbiont-mediated suppression of host defense-related programmed cell death
GO:0085034 symbiont-mediated suppression of host NF-kappaB cascade
Cellular Component
GO:0005576 extracellular region
GO:0030430 host cell cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6aci, PDBe:6aci, PDBj:6aci
PDBsum6aci
PubMed30979585
UniProtB7UI21|NLEB1_ECO27 Protein-arginine N-acetylglucosaminyltransferase NleB1 (Gene Name=nleB1)

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