Structure of PDB 4m89 Chain A Binding Site BS02

Receptor Information
>4m89 Chain A (length=257) Species: 272831 (Neisseria meningitidis FAM18) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLQGKKILITGMISERSIAYGIAKACREQGAELAFTYVVDKLEERVRKM
AAELDSELVFRCDVASDDEINQVFADLGKHWDGLDGLVHSIGFAPKEALS
GDFLDSISREAFNTAHEISAYSLPALAKAARPMMRGRNSAIVALSYLGAV
RAIPNYNVMGMAKASLEAGIRFTAACLGKEGIRCNGISAGPIKTLAASGI
ADFGKLLGHVAAHNPLRRNVTIEEVGNTAAFLLSDLSSGITGEITYVDGG
YSINALS
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 chain4m89 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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PDB4m89 Crystal Structure of Enoyl-Acyl Carrier Protein Reductase (FabI) from Neisseria meningitidis in complex with NAD+ and Triclosan
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G93 A95 L100 Y147 Y157 A197 I201 F204
Binding residue
(residue number reindexed from 1)		G92 A94 L99 Y146 Y156 A196 I200 F203
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y157 K164
Catalytic site (residue number reindexed from 1) Y156 K163
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:4m89, PDBe:4m89, PDBj:4m89
PDBsum4m89
PubMed
UniProtA1KVU8

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