Structure of PDB 4mzu Chain E Binding Site BS02

Receptor Information
>4mzu Chain E (length=286) Species: 318161 (Shewanella denitrificans OS217) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIHKLADVQSQNIGDNTKVWQFCVILAGAVIGRNCNICANSLIENDVVIG
DNVTIKSGVQIWDGIHIQDDVFIGPNVTFTNDKQPRYLKTIVKKGASIGA
NSTILPGILIGENAMVGAGAVITKNVPDNAIVIGNPGRITGYVEANNFEL
KLQMSKVKGVSLHKFHLVNDLRGNLSVGEFEKDIPFTPKRYFTVFGVPNK
EVRGEHAHKECKQFLICVSGNCSVLVDDGENREEYVLDSIDKGIYLPPMT
WGVQYKYSKDAVLLVFASHYYDSDDYIRDYSTFKQM
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain4mzu Chain E Residue 401 [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)		T80 N81 D82 K83 P85 L112 T130 K131 R145 K215
Binding residue
(residue number reindexed from 1)		T80 N81 D82 K83 P85 L105 T123 K124 R138 K200
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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