Structure of PDB 6n3p Chain B Binding Site BS01

Receptor Information
>6n3p Chain B (length=145) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THTLQIEEILELLPHRFPFLLVDRVLDFEEGRFLRAVKNVSVNEPFFQGH
FPGKPIFPGVLILEAMAQATGILAFKSVGKLEPGELYYFAGIDEARFKRP
VVPGDQMIMEVTFEKTRRGLTRFKGVALVDGKVVCEATMMCARSR
Ligand information
Ligand IDXLN
InChIInChI=1S/C17H33N2O8PS/c1-4-5-6-11-29(25,26)12-7-9-18-14(20)8-10-19-16(22)15(21)17(2,3)13-27-28(23)24/h6,11,15,21,23-24H,4-5,7-10,12-13H2,1-3H3,(H,18,20)(H,19,22)/b11-6-/t15-/m0/s1
InChIKeyFSMMECVJUFTNBW-FTXNUJCXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCC=CS(=O)(=O)CCCNC(=O)CCNC(=O)C(C(C)(C)COP(O)O)O
OpenEye OEToolkits 2.0.6CCC/C=C\S(=O)(=O)CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(O)O)O
CACTVS 3.385CCCC=C[S](=O)(=O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COP(O)O
ACDLabs 12.01CCC[C@H]=[C@H]S(CCCNC(CCNC(C(C(COP(O)O)(C)C)O)=O)=O)(=O)=O
CACTVS 3.385CCC\C=C/[S](=O)(=O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)O
FormulaC17 H33 N2 O8 P S
NameN~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide
ChEMBL
DrugBank
ZINC
PDB chain6n3p Chain A Residue 400 [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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PDB6n3p Structural and dynamical rationale for fatty acid unsaturation inEscherichia coli.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E68 Y92 F93
Binding residue
(residue number reindexed from 1)		E64 Y88 F89
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.59: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0019171 (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity
GO:0042802 identical protein binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009245 lipid A biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6n3p, PDBe:6n3p, PDBj:6n3p
PDBsum6n3p
PubMed30872475
UniProtP0A6Q6|FABZ_ECOLI 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ (Gene Name=fabZ)

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