Structure of PDB 5ycs Chain A Binding Site BS02

Receptor Information
>5ycs Chain A (length=256) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELLQGKTFVVMGVANQRSIAWGIARSLHNAGAKLIFTYAGERLERNVRE
LADTLEGQESLVLPCDVTNDEELTACFETIKQEVGTIHGVAHCIAFANRD
DLKGEFVDTSRDGFLLAQNISAFSLTAVAREAKKVMTEGGNILTLTYLGG
ERVVKNYNVMGVAKASLEASVKYLANDLGQHGIRVNAISAGPIRTLSAKG
VGDFNSILREIEERAPLRRTTTQEEVGDTAVFLFSDLARGVTGENIHVDS
GYHILG
Ligand information
Ligand IDTCL
InChIInChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
InChIKeyXEFQLINVKFYRCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O
OpenEye OEToolkits 1.5.0c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl
CACTVS 3.341Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
FormulaC12 H7 Cl3 O2
NameTRICLOSAN
ChEMBLCHEMBL849
DrugBankDB08604
ZINCZINC000000002216
PDB chain5ycs Chain A Residue 502 [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]
PDB5ycs Structural insights into the dimer-tetramer transition of FabI from Bacillus anthracis
Resolution1.95 Å
Binding residue
(original residue number in PDB)		A95 A97 Y147 Y157 M160 S197
Binding residue
(residue number reindexed from 1)		A95 A97 Y147 Y157 M160 S197
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0036094 small molecule binding
GO:0042802 identical protein binding
GO:0070401 NADP+ binding
GO:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation
Cellular Component
GO:1902494 catalytic complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ycs, PDBe:5ycs, PDBj:5ycs
PDBsum5ycs
PubMed28935372
UniProtQ81GI3|FABI_BACCR Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

[Back to BioLiP]