Structure of PDB 4z8d Chain B Binding Site BS01

Receptor Information
>4z8d Chain B (length=317) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNET
VSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGI
KGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTD
RGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPE
NSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRI
ISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVL
LEAFGGGFTWGSALVRF
Ligand information
Ligand ID4LB
InChIInChI=1S/C16H20ClNO4/c17-14-4-2-1-3-13(14)10-22-16(21)18-9-11-5-7-12(8-6-11)15(19)20/h1-4,11-12H,5-10H2,(H,18,21)(H,19,20)/t11-,12-
InChIKeyQQCVEOBSORPHSZ-HAQNSBGRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CC[CH](CC1)CNC(=O)OCc2ccccc2Cl
ACDLabs 12.01c2ccc(c(COC(=O)NCC1CCC(CC1)C(O)=O)c2)Cl
OpenEye OEToolkits 1.9.2c1ccc(c(c1)COC(=O)NCC2CCC(CC2)C(=O)O)Cl
CACTVS 3.385OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc2ccccc2Cl
FormulaC16 H20 Cl N O4
Nametrans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain4z8d Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4z8d Antibacterial FabH Inhibitors with Mode of Action Validated in Haemophilus influenzae by in Vitro Resistance Mutation Mapping.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R36 L189 M207 G209 V212 F213 A246
Binding residue
(residue number reindexed from 1)		R36 L189 M207 G209 V212 F213 A246
Annotation score1
Binding affinityMOAD: ic50=6uM
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:0006631 fatty acid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0044281 small molecule metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4z8d, PDBe:4z8d, PDBj:4z8d
PDBsum4z8d
PubMed27626097
UniProtP0A6R0|FABH_ECOLI Beta-ketoacyl-[acyl-carrier-protein] synthase III (Gene Name=fabH)

[Back to BioLiP]