Structure of PDB 4mzu Chain F Binding Site BS03

Receptor Information
>4mzu Chain F (length=294) Species: 318161 (Shewanella denitrificans OS217) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIHKLADVQSQNIGDNTKVWQFCVILAGAVIGRNCNICANSLIENDVVIG
DNVTIKSGVQIWDGIHIQDDVFIGPNVTFTNDKQPRSKIKTIVKKGASIG
ANSTILPGILIGENAMVGAGAVITKNVPDNAIVIGNPGRITGYVEAFELK
LQMSKVKGVSLHKFHLVNDLRGNLSVGEFEKDIPFTPKRYFTVFGVPNKE
VRGEHAHKECKQFLICVSGNCSVLVDDGENREEYVLDSIDKGIYLPPMTW
GVQYKYSKDAVLLVFASHYYDSDDYIRDYSTFKQMRQNLEHHHH
Ligand information
Ligand IDTYD
InChIInChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyUJLXYODCHAELLY-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H16 N2 O11 P2
NameTHYMIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL259724
DrugBankDB03103
ZINCZINC000008215882
PDB chain4mzu Chain F Residue 402 [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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PDB4mzu Structural and Biochemical Characterization of a Bifunctional Ketoisomerase/N-Acetyltransferase from Shewanella denitrificans.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R205 G219 H221 Y286
Binding residue
(residue number reindexed from 1)		R189 G203 H205 Y270
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4mzu, PDBe:4mzu, PDBj:4mzu
PDBsum4mzu
PubMed24128043
UniProtQ12KT8

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