Structure of PDB 4mzu Chain B Binding Site BS02

Receptor Information
>4mzu Chain B (length=290) Species: 318161 (Shewanella denitrificans OS217) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIHKLADVQSQNIGDNTKVWQFCVILAGAVIGRNCNICANSLIENDVVIG
DNVTIKSGVQIWDGIHIQDDVFIGPNVTFTNDKQPRSLKTIVKKGASIGA
NSTILPGILIGENAMVGAGAVITKNVPDNAIVIGNPGRITGYVEANFELK
LQMSKVKGVSLHKFHLVNDLRGNLSVGEFEKDIPFTPKRYFTVFGVPNKE
VRGEHAHKECKQFLICVSGNCSVLVDDGENREEYVLDSIDKGIYLPPMTW
GVQYKYSKDAVLLVFASHYYDSDDYIRDYSTFKQMRQNLE
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 B 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 F207 R218 G219 Y286
Binding residue
(residue number reindexed from 1)		R189 F191 R202 G203 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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