Structure of PDB 2xgo Chain A Binding Site BS01

Receptor Information
>2xgo Chain A (length=548) Species: 339 (Xanthomonas campestris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDFVAWLMLADAELGMGDTTAGEMAVQRGLALHPGHPEAVARLGRVRWTQ
QRHAEAAVLLQQASDAAPEHPGIALWLGHALEDAGQAEAAAAAYTRAHQL
LPEEPYITAQLLNWRRRLCDWRALDVLSAQVRAAVAQGVGAVEPFAFLSE
DASAAEQLACARTRAQAIAASVRPLAPTRVRSKGPLRVGFVSNGFGAHPT
GLLTVALFEALQRRQPDLQMHLFATSGDDGSTLRTRLAQASTLHDVTALG
HLATAKHIRHHGIDLLFDLRGWGGGGRPEVFALRPAPVQVNWLAYPGTSG
APWMDYVLGDAFALPPALEPFYSEHVLRLQGAFQPSDTSRVVAEPPSRTQ
CGLPEQGVVLCCFNNSYKLNPQSMARMLAVLREVPDSVLWLLSGPGEADA
RLRAFAHAQGVDAQRLVFMPKLPHPQYLARYRHADLFLDTHPYNAHTTAS
DALWTGCPVLTTPGETFAARVAGSLNHHLGLDEMNVADDAAFVAKAVALA
SDPAALTALHARVDVLRRASGVFHMDGFADDFGALLQALARRHGWLGI
Ligand information
Ligand IDZKD
InChIInChI=1S/C17H27N3O16P2S/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)39-38(31,32)36-37(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
InChIKeyNBABRWVWQSKDQY-ZYQOOJPVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(SC1OC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
OpenEye OEToolkits 1.6.1CC(=O)NC1[C@H]([C@@H]([C@H](O[C@@H]1S[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
CACTVS 3.352CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1S[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.6.1CC(=O)NC1C(C(C(OC1SP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CACTVS 3.352CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
FormulaC17 H27 N3 O16 P2 S
NameURIDINE-DIPHOSPHATE-1-DEOXY-1-THIO-N-ACETYLGLUCOSAMINE
ChEMBL
DrugBank
ZINC
PDB chain2xgo 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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PDB2xgo Substrate and Product Analogues as Human O-Glcnac Transferase Inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		P219 L222 N385 Y387 L412 L442 H444 Y447 T467
Binding residue
(residue number reindexed from 1)		P199 L202 N365 Y367 L392 L422 H424 Y427 T447
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.00,Kd=1mM
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:2xgo, PDBe:2xgo, PDBj:2xgo
PDBsum2xgo
PubMed20640461
UniProtQ8PC69

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