Structure of PDB 4eu4 Chain B Binding Site BS01

Receptor Information
>4eu4 Chain B (length=504) Species: 435 (Acetobacter aceti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQR
MEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNR
INAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSV
GNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRA
DQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFG
HEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGML
AMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGI
IRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIF
LSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAR
EIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGT
MLPS
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 chain4eu4 Chain B Residue 2598 [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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PDB4eu4 Crystal Structures of Acetobacter aceti Succinyl-Coenzyme A (CoA):Acetate CoA-Transferase Reveal Specificity Determinants and Illustrate the Mechanism Used by Class I CoA-Transferases.
Resolution2.802 Å
Binding residue
(original residue number in PDB)		V270 I364 V377 M383 N384 G385 I386 A407 K408 I412
Binding residue
(residue number reindexed from 1)		V269 I363 V376 M382 N383 G384 I385 A406 K407 I411
Annotation score3
Enzymatic activity
Enzyme Commision number 2.8.3.18: succinyl-CoA:acetate CoA-transferase.
Gene Ontology
Molecular Function
GO:0003986 acetyl-CoA hydrolase activity
GO:0008410 CoA-transferase activity
GO:0008775 acetate CoA-transferase activity
GO:0016740 transferase activity
Biological Process
GO:0006083 acetate metabolic process
GO:0006084 acetyl-CoA metabolic process
GO:0006085 acetyl-CoA biosynthetic process
GO:0019427 acetyl-CoA biosynthetic process from acetate
GO:0045733 acetate catabolic process
GO:1901289 succinyl-CoA catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4eu4, PDBe:4eu4, PDBj:4eu4
PDBsum4eu4
PubMed23030530
UniProtB3EY95|SCACT_ACEAC Succinyl-CoA:acetate CoA-transferase

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