Structure of PDB 6p5u Chain A Binding Site BS01

Receptor Information
>6p5u Chain A (length=239) Species: 155900 (uncultured organism) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTTVKVQFDEGIAWVSLNRPDKRNAMSPTLNREMLQVLEALEFDDRCGV
VVLTGEGDSFSAGMDLKEYFREPALIKAQIRRAAGAWQWRKLRFYAKPTI
AMVNGWCFGGAFTPLIACDLAVAADEATFGLSEINWGIIPAGNVTKAVSQ
VCGERAALYYIMSGEPFGGQKAREIGLVNESVPLAALRERTRELAKTLLG
KNPTVLRQAKHALRRVEPMDWDLSEEYLAAKAEQTAAID
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 chain6p5u Chain A 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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PDB6p5u The structure of a prokaryotic feruloyl-CoA hydratase-lyase from a lignin-degrading consortium with high oligomerization stability under extreme pHs.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D33 K34 R35 A37 A73 M75 D76 L77 W121 F123 S147 W151
Binding residue
(residue number reindexed from 1)		D22 K23 R24 A26 A62 M64 D65 L66 W106 F108 S132 W136
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) M75 Y80 R97 A101 G125 T128 E148 I153 P155 A156 A244 D254
Catalytic site (residue number reindexed from 1) M64 Y69 R82 A86 G110 T113 E133 I138 P140 A141 A229 D239
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
Biological Process
GO:0008300 isoprenoid catabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6p5u, PDBe:6p5u, PDBj:6p5u
PDBsum6p5u
PubMed31841665
UniProtA0A2P1BT02

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