Structure of PDB 5frd Chain A Binding Site BS01

Receptor Information
>5frd Chain A (length=256) Species: 2234 (Archaeoglobus fulgidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLERVFIDVDGVKVSLLKGRERKVFYIHSSGSDATQWVNQLTAIGGYAID
LPNHGQSDTVEVNSVDEYAYYASESLKKTVGKAVVVGHSLGGAVAQKLYL
RNPEICLALVLVGTGARLRVLPEILEGLKKEPEKAVDLMLSMAFASKGEE
YEKKRREFLDRVDVLHLDLSLCDRFDLLEDYRNGKLKIGVPTLVIVGEED
KLTPLKYHEFFHKHIPNSELVVIPGASHMVMLEKHVEFNEALEKFLKKVG
VAEVHH
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 chain5frd Chain A Residue 1257 [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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PDB5frd Structural and Biochemical Characterisation of Archaeoglobus Fulgidus Esterase Reveals a Bound Coa Molecule in the Vicinity of the Active Site.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R117 R119 V120 L121 C172 L202 Y207 F210
Binding residue
(residue number reindexed from 1)		R117 R119 V120 L121 C172 L202 Y207 F210
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.1: carboxylesterase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:5frd, PDBe:5frd, PDBj:5frd
PDBsum5frd
PubMed27160974
UniProtO28735

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