Structure of PDB 1mzs Chain A Binding Site BS01

Receptor Information
>1mzs Chain A (length=317) Species: 562 (Escherichia coli) [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 ID669
InChIInChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29)
InChIKeyJTGPYFFQVOIJKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)COc2ccc3c(c2)cc(n3CCCCCC(=O)O)C(=O)O)Cl
ACDLabs 10.04Clc1cccc(Cl)c1COc2cc3c(cc2)n(c(c3)C(=O)O)CCCCCC(=O)O
CACTVS 3.341OC(=O)CCCCCn1c(cc2cc(OCc3c(Cl)cccc3Cl)ccc12)C(O)=O
FormulaC22 H21 Cl2 N O5
Name1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE-2-CARBOXYLIC ACID
ChEMBLCHEMBL165315
DrugBankDB02316
ZINCZINC000012341129
PDB chain1mzs Chain A Residue 350 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mzs First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W32 R36 R151 G152 I156 M207 G209 F213 A246 N247 F304
Binding residue
(residue number reindexed from 1)		W32 R36 R151 G152 I156 M207 G209 F213 A246 N247 F304
Annotation score1
Binding affinityMOAD: ic50=7uM
PDBbind-CN: -logKd/Ki=5.15,IC50=7.0uM
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
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Biological Process
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Cellular Component
External links
PDB RCSB:1mzs, PDBe:1mzs, PDBj:1mzs
PDBsum1mzs
PubMed12502353
UniProtP0A6R0|FABH_ECOLI Beta-ketoacyl-[acyl-carrier-protein] synthase III (Gene Name=fabH)

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