Structure of PDB 5ahs Chain E Binding Site BS03

Receptor Information
>5ahs Chain E (length=391) Species: 1247726 (Advenella mimigardefordensis DPN7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YELTPEQRTLQTQARELAQSVFASTAVQTDLTEQYPWDNVAQLRDAGFMG
MMLPTSVGGRGLSTLDTVIVIEEMAKACATMGRITVDSNLGAIGAITKYG
SEEQIKLAADLVLAGDKPAICISEPNAGSAASEMTTRADKNGDHYILNGE
KYWITGGGVSKLHLIFARVFDDGVEQGIGAFITVLDDHGPEGLKVGRRLY
AMGVRGIPETHLEFHDLKIHKSMMITFPDGLKRGFAALMSAYNAQRVGAG
AVALGIAQCAFEEGVAYLKRREQFGRPLAEFQGLQWMVADMSVQLEAARL
MLRSAAVSGETFPDINKAAQAKIFAAETANKVTNDALQFFGSSGYGRHNP
MERHVRDARMFTIAGGTAQILRTQVASKILDMKLPQTRDGY
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 chain5ahs Chain E Residue 411 [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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PDB5ahs 3-Sulfinopropionyl-Coenzyme a (3Sp-Coa) Desulfinase from Advenella Mimigardefordensis Dpn7(T): Crystal Structure and Function of a Desulfinase with an Acyl-Coa Dehydrogenase Fold.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S130 M240 S241 Y243 N244 R247 I316 G366 I371
Binding residue
(residue number reindexed from 1)		S129 M239 S240 Y242 N243 R246 I315 G365 I370
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) I123 S124 Q246 G366 S378
Catalytic site (residue number reindexed from 1) I122 S123 Q245 G365 S377
Enzyme Commision number 3.13.1.4: 3-sulfinopropanoyl-CoA desulfinase.
Gene Ontology
Molecular Function
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0016787 hydrolase activity
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:5ahs, PDBe:5ahs, PDBj:5ahs
PDBsum5ahs
PubMed26057676
UniProtK4L7X3|SPCAD_ADVMD 3-sulfinopropanoyl-CoA desulfinase (Gene Name=acd)

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