Structure of PDB 2wyw Chain A Binding Site BS02

Receptor Information
>2wyw Chain A (length=259) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTVDLSGKKALVMGVTNQRSLGFAIAAKLKEAGAEVALSYQAERLRPEA
EKLAEALGGALLFRADVTQDEELDALFAGVKEAFGGLDYLVHAIAFAPRE
AMEGRYIDTRRQDWLLALEVSAYSLVAVARRAEPLLREGGGIVTLTYYAS
EKVVPKYNVMAIAKAALEASVRYLAYELGPKGVRVNAISAGPVRTVAARS
IPGFTKMYDRVAQTAPLRRNITQEEVGNLGLFLLSPLASGITGEVVYVDA
GYHIMGMEL
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 chain2wyw Chain A Residue 1261 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wyw High-resolution structures of Thermus thermophilus enoyl-acyl carrier protein reductase in the apo form, in complex with NAD+ and in complex with NAD+ and triclosan.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A95 A97 Y147 Y157 A197 I201 F204
Binding residue
(residue number reindexed from 1)		A95 A97 Y147 Y157 A197 I201 F204
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S21 Y147 Y157 M160 K164
Catalytic site (residue number reindexed from 1) S21 Y147 Y157 M160 K164
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
Biological Process
GO:0006633 fatty acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2wyw, PDBe:2wyw, PDBj:2wyw
PDBsum2wyw
PubMed23027736
UniProtQ5SLI9

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