Structure of PDB 4rlt Chain A Binding Site BS01

Receptor Information
>4rlt Chain A (length=155) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VALSADIVGMHYRYPDHYEVEREKIREYAVAVQNDDAWYFEEDGAAELGY
KGLLAPLTFICVFGYKAQAAFFKHANIATAEAQIVQVDQVLKFEKPIVAG
DKLYCDVYVDSVREAHGTQIIVTKNIVTNEEGDLVQETYTTLAGRAGGEG
FSDGA
Ligand information
Ligand IDFSE
InChIInChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
InChIKeyXHEFDIBZLJXQHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
OpenEye OEToolkits 1.7.0c1cc(c(cc1C2=C(C(=O)c3ccc(cc3O2)O)O)O)O
ACDLabs 12.01O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3
FormulaC15 H10 O6
Name3,7,3',4'-TETRAHYDROXYFLAVONE;
Fisetin;
2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROMEN-4-ONE
ChEMBLCHEMBL31574
DrugBankDB07795
ZINCZINC000000039111
PDB chain4rlt Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rlt Molecular basis for the inhibition of beta-hydroxyacyl-ACP dehydratase HadAB complex from Mycobacterium tuberculosis by flavonoid inhibitors.
Resolution2.049 Å
Binding residue
(original residue number in PDB)		C61 G64 Y65 Q68 Q86 Q89 L91 N125 T140 L142
Binding residue
(residue number reindexed from 1)		C61 G64 Y65 Q68 Q86 Q89 L91 N125 T140 L142
Annotation score1
Binding affinityMOAD: Kd=10.9uM
PDBbind-CN: -logKd/Ki=4.96,Kd=10.9uM
Enzymatic activity
Enzyme Commision number 4.2.1.59: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016836 hydro-lyase activity
GO:0019171 (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4rlt, PDBe:4rlt, PDBj:4rlt
PDBsum4rlt
PubMed26081470
UniProtP9WFK1|Y635_MYCTU UPF0336 protein Rv0635 (Gene Name=Rv0635)

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