Structure of PDB 2xgs Chain A Binding Site BS01

Receptor Information
>2xgs Chain A (length=542) Species: 339 (Xanthomonas campestris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LMLADAELGMGDTTAGEMAVQRGLALHPGHPEAVARLGRVRWTQQRHAEA
AVLLQQASDAAPEHPGIALWLGHALEDAGQAEAAAAAYTRAHQLLPEEPY
ITAQLLNWRRRLCDWRALDVLSAQVRAAVAQGVGAVEPFAFLSEDASAAE
QLACARTRAQAIAASVRPLAPTRVRSKGPLRVGFVSNGFGAHPTGLLTVA
LFEALQRRQPDLQMHLFATSGDDGSTLRTRLAQASTLHDVTALGHLATAK
HIRHHGIDLLFDLRGWGGGGRPEVFALRPAPVQVNWLAYPGTSGAPWMDY
VLGDAFALPPALEPFYSEHVLRLQGAFQPSDTSRVVAEPPSRTQCGLPEQ
GVVLCCFNNSYKLNPQSMARMLAVLREVPDSVLWLLSGPGEADARLRAFA
HAQGVDAQRLVFMPKLPHPQYLARYRHADLFLDTHPYNAHTTASDALWTG
CPVLTTPGETFAARVAGSLNHHLGLDEMNVADDAAFVAKAVALASDPAAL
TALHARVDVLRRASGVFHMDGFADDFGALLQALARRHGWLGI
Ligand information
Ligand ID44P
InChIInChI=1S/C10H16N2O11P2/c13-6-1-2-12(10(16)11-6)9-8(15)7(14)5(23-9)3-22-25(20,21)4-24(17,18)19/h1-2,5,7-9,14-15H,3-4H2,(H,20,21)(H,11,13,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1
InChIKeyPDEGDTTUBZXACY-ZOQUXTDFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(CP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.6.1C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CP(=O)(O)O)O)O)O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
CACTVS 3.352O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.352O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=O
FormulaC10 H16 N2 O11 P2
Name5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]URIDINE
ChEMBLCHEMBL507060
DrugBank
ZINCZINC000040379200
PDB chain2xgs Chain A Residue 1569 [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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PDB2xgs Substrate and Product Analogues as Human O-Glcnac Transferase Inhibitors.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		P219 L222 N385 K388 K441 L442 H444 Y447 T467 D471
Binding residue
(residue number reindexed from 1)		P193 L196 N359 K362 K415 L416 H418 Y421 T441 D445
Annotation score1
Binding affinityMOAD: Kd=0.53mM
PDBbind-CN: -logKd/Ki=3.28,Kd=0.530mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:2xgs, PDBe:2xgs, PDBj:2xgs
PDBsum2xgs
PubMed20640461
UniProtQ8PC69

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