Structure of PDB 4keh Chain B Binding Site BS01

Receptor Information
>4keh Chain B (length=165) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRESYTKEDLLASGRGELFGAKGPQLPAPNMLMMDRVVKMTETGGNFDKG
YVEAELDINPDLWFFGCHFIGDPVMPGCLGLDAMWQLVGFYLGWLGGEGK
GRALGVGEVKFTGQVLPTAKKVTYRIHFKRIVNRRLIMGLADGEVLVDGR
LIYTASDLKVGLFQD
Ligand information
Ligand ID1R3
InChIInChI=1S/C21H45N2O9PS/c1-4-5-6-7-8-9-10-15-34(30,31)16-11-13-22-18(24)12-14-23-20(26)19(25)21(2,3)17-32-33(27,28)29/h19,25,30-31H,4-17H2,1-3H3,(H,22,24)(H,23,26)(H2,27,28,29)/t19-/m0/s1
InChIKeyZGCXUZRDGZYOOW-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCS(CCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)(O)O
OpenEye OEToolkits 1.7.6CCCCCCCCCS(CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)(O)O
ACDLabs 12.01O=C(NCCCS(O)(O)CCCCCCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
CACTVS 3.370CCCCCCCCC[S](O)(O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.370CCCCCCCCC[S](O)(O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
FormulaC21 H45 N2 O9 P S
NameN-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
ChEMBL
DrugBank
ZINCZINC000103522307
PDB chain4keh Chain A Residue 201 [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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PDB4keh Trapping the dynamic acyl carrier protein in fatty acid biosynthesis.
Resolution1.901 Å
Binding residue
(original residue number in PDB)		Q27 G91 R104 A105
Binding residue
(residue number reindexed from 1)		Q25 G89 R102 A103
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H70 V76 G79 C80 D84
Catalytic site (residue number reindexed from 1) H68 V74 G77 C78 D82
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:4keh, PDBe:4keh, PDBj:4keh
PDBsum4keh
PubMed24362570
UniProtP0A6Q3|FABA_ECOLI 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (Gene Name=fabA)

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