Structure of PDB 2pd4 Chain A Binding Site BS02

Receptor Information
>2pd4 Chain A (length=274) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLKGKKGLIVGVANNKSIAYGIAQSCFNQGATLAFTYLNESLEKRVRPI
AQELNSPYVYELDVSKEEHFKSLYNSVKKDLGSLDFIVHSVAFAPKEALE
GSLLETSKSAFNTAMEISVYSLIELTNTLKPLLNNGASVLTLSYLGSTKY
MAHYNVMGLAKAALESAVRYLAVDLGKHHIRVNALSAGPIRTLASSGIAD
FRMILKWNEINAPLRKNVSLEEVGNAGMYLLSSLSSGVSGEVHFVDAGYH
VMGMGAVEEKDNKATLLWDLHKEQ
Ligand information
Ligand IDDCN
InChIInChI=1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H
InChIKeyBYNQFCJOHGOKSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2cc(O)c(Oc1ccc(Cl)cc1)cc2
CACTVS 3.341Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1Oc2ccc(cc2O)Cl)Cl
FormulaC12 H8 Cl2 O2
NameDICLOSAN
ChEMBLCHEMBL1232142
DrugBankDB04393
ZINCZINC000002027016
PDB chain2pd4 Chain A Residue 2414 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pd4 Crystal structure of the Helicobacter pylori enoyl-acyl carrier protein reductase in complex with hydroxydiphenyl ether compounds, triclosan and diclosan
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A93 F94 A95 Y145 Y155 M158 I199 F202
Binding residue
(residue number reindexed from 1)		A92 F93 A94 Y144 Y154 M157 I198 F201
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y155 K162
Catalytic site (residue number reindexed from 1) Y154 K161
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2pd4, PDBe:2pd4, PDBj:2pd4
PDBsum2pd4
PubMed17879346
UniProtO24990|FABI_HELPY Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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