Structure of PDB 4nr0 Chain A Binding Site BS02

Receptor Information
>4nr0 Chain A (length=259) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLTGKRALIVGVASKLSIASGIAAAMHREGAELAFTYQNDKLRGRVEEF
ASGWGSRPELCFPCDVADDSQIEAVFAALGKHWDGLDIIVHSVGFAPGDQ
LDGDFTAVTTREGFRIAHDISAYSFIALAKAGREMMKGRNGSLLTLSYLG
AERTMPNYNVMGMAKASLEAGVRYLAGSLGAEGTRVNAVSAGPIRTLAAS
GIKSFRKMLAANERQTPLRRNVTIEEVGNAGAFLCSDLASGISGEILYVD
GGFNTTAMG
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 chain4nr0 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nr0 Crystal Structures of Pseudomonas aeruginosa Enoyl-ACP Reductase (FabI) in the Presence and Absence of NAD+ and Triclosan
Resolution1.799 Å
Binding residue
(original residue number in PDB)		G95 A97 L102 Y149 Y159 A199 A200
Binding residue
(residue number reindexed from 1)		G94 A96 L101 Y148 Y158 A198 A199
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y159 K166
Catalytic site (residue number reindexed from 1) Y158 K165
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
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4nr0, PDBe:4nr0, PDBj:4nr0
PDBsum4nr0
PubMed
UniProtQ9ZFE4|FABI_PSEAE Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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