Structure of PDB 5cuo Chain B Binding Site BS02

Receptor Information
>5cuo Chain B (length=189) Species: 316056 (Rhodopseudomonas palustris BisB18) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPFQVAVGVSNRHIHLSRTDMDTLFGPGAELQRKKAMKQPGQFAAEETVT
LKGPKGSLSKVRVLGPLRRETQVEVSVADGFALGITPPLRQSGQLDDTPG
LTIIGPQGSVTKDHGVIVAQRHIHMHPSTAAKLGLRNGDEVDVEAGGERG
GVMHRVLIRVAEASADEMHIDVEEANALCLKNDDVVRIC
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 chain5cuo Chain B Residue 501 [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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PDB5cuo The Structural Basis of Coenzyme A Recycling in a Bacterial Organelle.
Resolution1.544 Å
Binding residue
(original residue number in PDB)		V44 S45 N46 H48 H50 M72 R97 L99 V207 N211
Binding residue
(residue number reindexed from 1)		V9 S10 N11 H13 H15 M37 R62 L64 V172 N176
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.222: phosphate propanoyltransferase.
Gene Ontology
Molecular Function
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:5cuo, PDBe:5cuo, PDBj:5cuo
PDBsum5cuo
PubMed26959993
UniProtQ21A54|PDUL_RHOPB Phosphate propanoyltransferase (Gene Name=pduL)

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