Structure of PDB 6ap6 Chain A Binding Site BS01

Receptor Information
>6ap6 Chain A (length=264) Species: 4102 (Petunia x hybrida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTLLDALNVRVVGSGERVLVLAHGFGTDQSAWNRILPFFLRDYRVVLYDL
VCAGSVNPDFFDFRRYTTLDPYVDDLLHILDALGIDQCAYVGHSVSAMIG
ILASIRRPELFSKLILIGASPRFLNDEDYHGGFEQGEIEKVFSAMEANYE
AWVNGFAPLAVGADVPAAVREFSRTLFNMRPDITLFVSRTVFNSDMRGVL
GLVKVPCHIFQTARDHSVPASVATYLKNHLGGKNTVHWLNIEGHLPHLSA
PTLLAQELRRALSH
Ligand information
Ligand IDTLF
InChIInChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)
InChIKeyYEZNLOUZAIOMLT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(cccc1Cl)Nc2ccccc2C(=O)O
CACTVS 3.370Cc1c(Cl)cccc1Nc2ccccc2C(O)=O
ACDLabs 12.01Clc2cccc(Nc1ccccc1C(=O)O)c2C
FormulaC14 H12 Cl N O2
Name2-[(3-chloro-2-methylphenyl)amino]benzoic acid;
Tolfenamic acid
ChEMBLCHEMBL121626
DrugBankDB09216
ZINCZINC000000002188
PDB chain6ap6 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ap6 Inhibition of strigolactone receptors byN-phenylanthranilic acid derivatives: Structural and functional insights.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F27 S96 F125 F135 F158 S190 V193 F194 S219 H246
Binding residue
(residue number reindexed from 1)		F25 S94 F123 F133 F156 S188 V191 F192 S217 H244
Annotation score1
Binding affinityMOAD: Kd=4.3uM
PDBbind-CN: -logKd/Ki=5.37,Kd=4.3uM
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
Biological Process
GO:0010223 secondary shoot formation
GO:1901601 strigolactone biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6ap6, PDBe:6ap6, PDBj:6ap6
PDBsum6ap6
PubMed29523686
UniProtJ9U5U9|DAD2_PETHY Probable strigolactone esterase DAD2 (Gene Name=DAD2)

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