Structure of PDB 3il5 Chain D Binding Site BS01

Receptor Information
>3il5 Chain D (length=320) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNYARISCTSRYVPENCVTNHQLSEMMDTSDEWIHSRTGISERRIVTQEN
TSDLCHQVAKQLLEKSGKQASEIDFILVATVTPDFNMPSVACQVQGAIGA
TEAFAFDISAACSGFVYALSMAEKLVLSGRYQTGLVIGGETFSKMLDWTD
RSTAVLFGDGAAGVLIEAAETPHFLNEKLQADGQRWAALTSGYTINESPF
YQGHKQASKTLQMEGRSIFDFAIKDVSQNILSLVTDETVDYLLLHQANVR
IIDKIARKTKISREKFLTNMDKYGNTSAASIPILLDEAVENGTLILGSQQ
RVVLTGFGGGLTWGSLLLTL
Ligand information
Ligand IDB82
InChIInChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyVNOMZKMKBNFCMC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(=O)O
CACTVS 3.352CCN(CC)[S](=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(O)=O
FormulaC18 H19 Br N2 O5 S
Name2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid;
2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid
ChEMBLCHEMBL178657
DrugBankDB07429
ZINCZINC000000859479
PDB chain3il5 Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3il5 Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R42 L161 G220 I223 F224 A252 R255 I256 N280 F312 G313
Binding residue
(residue number reindexed from 1)		R37 L156 G215 I218 F219 A247 R250 I251 N275 F307 G308
Annotation score1
Binding affinityBindingDB: IC50=1600nM
Enzymatic activity
Enzyme Commision number 2.3.1.180: beta-ketoacyl-[acyl-carrier-protein] synthase III.
Gene Ontology
Molecular Function
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0016746 acyltransferase activity
GO:0033818 beta-ketoacyl-acyl-carrier-protein synthase III activity
Biological Process
GO:0006633 fatty acid 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:3il5, PDBe:3il5, PDBj:3il5
PDBsum3il5
PubMed19665020
UniProtQ820T1|FABH_ENTFA Beta-ketoacyl-[acyl-carrier-protein] synthase III (Gene Name=fabH)

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