Structure of PDB 2ib9 Chain A Binding Site BS01

Receptor Information
>2ib9 Chain A (length=391) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEV
KEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMA
SQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTD
VYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVI
PVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTL
NDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMV
LKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHP
IGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL
Ligand information
Ligand IDK
InChIInChI=1S/K/q+1
InChIKeyNPYPAHLBTDXSSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[K+]
FormulaK
NamePOTASSIUM ION
ChEMBLCHEMBL1233793
DrugBankDB01345
ZINC
PDB chain2ib9 Chain A Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ib9 Crystallographic and Kinetic Studies of Human Mitochondrial Acetoacetyl-CoA Thiolase: The Importance of Potassium and Chloride Ions for Its Structure and Function
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y219 A280 A281 N282 A283 S284 V381
Binding residue
(residue number reindexed from 1)		Y183 A244 A245 N246 A247 S248 V345
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C126 H385 C413 G415
Catalytic site (residue number reindexed from 1) C90 H349 C377 G379
Enzyme Commision number 2.3.1.9: acetyl-CoA C-acetyltransferase.
Gene Ontology
Molecular Function
GO:0003985 acetyl-CoA C-acetyltransferase activity
GO:0003988 acetyl-CoA C-acyltransferase activity
GO:0016453 C-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0019899 enzyme binding
GO:0030955 potassium ion binding
GO:0034736 cholesterol O-acyltransferase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0120225 coenzyme A binding
Biological Process
GO:0001889 liver development
GO:0006085 acetyl-CoA biosynthetic process
GO:0006550 isoleucine catabolic process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0009725 response to hormone
GO:0014070 response to organic cyclic compound
GO:0015936 coenzyme A metabolic process
GO:0015937 coenzyme A biosynthetic process
GO:0042594 response to starvation
GO:0046356 acetyl-CoA catabolic process
GO:0046952 ketone body catabolic process
GO:0060612 adipose tissue development
GO:0072229 metanephric proximal convoluted tubule development
GO:1902224 ketone body metabolic process
GO:1902860 propionyl-CoA biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005783 endoplasmic reticulum
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ib9, PDBe:2ib9, PDBj:2ib9
PDBsum2ib9
PubMed17371050
UniProtP24752|THIL_HUMAN Acetyl-CoA acetyltransferase, mitochondrial (Gene Name=ACAT1)

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