Structure of PDB 4eu7 Chain A Binding Site BS02

Receptor Information
>4eu7 Chain A (length=513) 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
MLPSSLEHHHHHH
Ligand information
Ligand IDCIT
InChIInChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(=O)O)C(CC(=O)O)(C(=O)O)O
ACDLabs 10.04O=C(O)CC(O)(C(=O)O)CC(=O)O
CACTVS 3.341OC(=O)CC(O)(CC(O)=O)C(O)=O
FormulaC6 H8 O7
NameCITRIC ACID
ChEMBLCHEMBL1261
DrugBankDB04272
ZINCZINC000000895081
PDB chain4eu7 Chain A Residue 2502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eu7 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.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		T36 S71 T94 R228 A230 V270
Binding residue
(residue number reindexed from 1)		T35 S70 T93 R227 A229 V269
Annotation score1
Binding affinityMOAD: Ki=150mM
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:4eu7, PDBe:4eu7, PDBj:4eu7
PDBsum4eu7
PubMed23030530
UniProtB3EY95|SCACT_ACEAC Succinyl-CoA:acetate CoA-transferase

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