Structure of PDB 6es9 Chain B Binding Site BS02

Receptor Information
>6es9 Chain B (length=545) Species: 318586 (Paracoccus denitrificans PD1222) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPADTPSALLALAGEALPELESLQSRATEALRALVAPAGKPQPALLEQHQ
HAAHALSWLTTYVESIRQLSGWAGRLAEAGNLGRIEALILQIGLGEYLGQ
IAGGIPMSQTEFARLSDLELDWQPGEAAAKLMRGNTAPARAELARLMQDN
HGRATFGATGLDEDLEMIRDQFRRYAEERVIPNAHEWHLKDQLIPMEIIE
ELAELGVFGLTIPEEFGGLGLSKASMVVVTEELSRGYIGVGSLGTRSEIA
AELILCGGTEAQKAKWLPGLASGEILSTAVFTEPNTGSDLGSLRTRAVRD
GEDWVVTGNKTWITHAQRTHVMTLLARTDPETTDWRGLSMFLAEKEPGTD
DDPFPTPGMTGGEIEVLGYRGMKEYELGFDGFRIKGENLLGGEPGRGFKQ
LMETFESARIQTAARAVGVAQSAAEIGMRYAVDRKQFGKSLIEFPRVADK
LAMMAVEIMIARQLTYFSAWEKDHGRRCDLEAGMAKLLGARVAWAAADNA
LQIHGGNGFALEYAISRVLCDARILNIFEGAAEIQAQVIARRLLD
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 chain6es9 Chain B Residue 603 [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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PDB6es9 Structural basis for substrate specificity of methylsuccinyl-CoA dehydrogenase, an unusual member of the acyl-CoA dehydrogenase family.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		R81 F473 W476
Binding residue
(residue number reindexed from 1)		R75 F467 W470
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F287 T288 A414 R547
Catalytic site (residue number reindexed from 1) F281 T282 A408 R541
Enzyme Commision number 1.3.8.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:6es9, PDBe:6es9, PDBj:6es9
PDBsum6es9
PubMed29275330
UniProtA1B5Y0

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