Structure of PDB 2o2s Chain B Binding Site BS02

Receptor Information
>2o2s Chain B (length=302) Species: 383379 (Toxoplasma gondii RH) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPIDLRGQTAFVAGVADSHGYGWAIAKHLASAGARVALGTWPPVLGLFQK
SLQSGRLDEDRKLPDGSLIEFAGVYPLDAAFDKPEDVPQDIKDNKRYAGV
DGYTIKEVAVKVKQDLGNIDILVHSLANGPEVTKPLLETSRKGYLAASSN
SAYSFVSLLQHFGPIMNEGGSAVTLSYLAAERVVPGYGGGMSSAKAALES
DTRTLAWEAGQKYGVRVNAISAGPLKSRAASAIGKEKSFIDYAIDYSYNN
APLRRDLHSDDVGGAALFLLSPLARAVSGVTLYVDNGLHAMGQAVDSRSM
PP
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 chain2o2s Chain B Residue 706 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2o2s Studies of Toxoplasma gondii and Plasmodium falciparum enoyl acyl carrier protein reductase and implications for the development of antiparasitic agents
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A129 G131 Y179 Y189 M193 A231 A232
Binding residue
(residue number reindexed from 1)		A127 G129 Y177 Y187 M191 A229 A230
Annotation score1
Binding affinityBindingDB: IC50=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y189 K197
Catalytic site (residue number reindexed from 1) Y187 K195
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2o2s, PDBe:2o2s, PDBj:2o2s
PDBsum2o2s
PubMed17327670
UniProtQ6UCJ9

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