Structure of PDB 1mka Chain A Binding Site BS02

Receptor Information
>1mka Chain A (length=171) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDKRESYTKEDLLASGRGELFGAKGPQLPAPNMLMMDRVVKMTETGGNFD
KGYVEAELDINPDLWFFGCHFIGDPVMPGCLGLDAMWQLVGFYLGWLGGE
GKGRALGVGEVKFTGQVLPTAKKVTYRIHFKRIVNRRLIMGLADGEVLVD
GRLIYTASDLKVGLFQDTSAF
Ligand information
Ligand IDDAC
InChIInChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/b10-9-
InChIKeyHYDKTIAWESXLEF-KTKRTIGZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCC\C=C/C(=O)SCCNC(C)=O
ACDLabs 10.04O=C(SCCNC(=O)C)\C=C/CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC=CC(=O)SCCNC(=O)C
CACTVS 3.341CCCCCCCC=CC(=O)SCCNC(C)=O
OpenEye OEToolkits 1.5.0CCCCCCC\C=C/C(=O)SCCNC(=O)C
FormulaC14 H25 N O2 S
Name2-DECENOYL N-ACETYL CYSTEAMINE
ChEMBL
DrugBankDB03813
ZINCZINC000015682444
PDB chain1mka Chain B Residue 172 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mka Structure of a dehydratase-isomerase from the bacterial pathway for biosynthesis of unsaturated fatty acids: two catalytic activities in one active site.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A105 F171
Binding residue
(residue number reindexed from 1)		A105 F171
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H70 V76 G79 C80 D84
Catalytic site (residue number reindexed from 1) H70 V76 G79 C80 D84
Enzyme Commision number 4.2.1.59: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
5.3.3.14: trans-2-decenoyl-[acyl-carrier-protein] isomerase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016853 isomerase activity
GO:0019171 (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity
GO:0034017 trans-2-decenoyl-acyl-carrier-protein isomerase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0006636 unsaturated fatty acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1mka, PDBe:1mka, PDBj:1mka
PDBsum1mka
PubMed8805534
UniProtP0A6Q3|FABA_ECOLI 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (Gene Name=fabA)

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