Structure of PDB 4kif Chain A Binding Site BS01

Receptor Information
>4kif Chain A (length=335) Species: 1912 (Streptomyces hygroscopicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEVSEAQARRAVADIFNSTLASSAIGAAWELGALDELRENGKLDVSDFAV
RHDLHEPAVVGMFTALASVGIVRREGATVVVGPYFDEANHHRSLFHWLNQ
GSGELFRRMPQVLPNENRTGKFYQRDAGAISYACREISERYFDPAFWAAV
DGLGYTPTTVADLGSGSGERLIQIARRFPGVRGLGVDIADGAIAMAEKEV
AAKGFGDQISFVRGDARTIDQVSARGEFAEVDLLTCFMMGHDFWPRENCV
QTLRKLRAAFPNVRRFLLGDATRTVGIPDRELPVFTLGFEFGHDMMGVYL
PTLDEWDGVFEEGGWRCVKKHAIDSLSVSVVFELE
Ligand information
Ligand IDPPY
InChIInChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyBTNMPGBKDVTSJY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(=O)C(=O)O
CACTVS 3.341OC(=O)C(=O)Cc1ccccc1
ACDLabs 10.04O=C(C(=O)O)Cc1ccccc1
FormulaC9 H8 O3
Name3-PHENYLPYRUVIC ACID
ChEMBLCHEMBL1162488
DrugBankDB03884
ZINCZINC000000901485
PDB chain4kif Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kif Structure and mechanism of a nonhaem-iron SAM-dependent C-methyltransferase and its engineering to a hydratase and an O-methyltransferase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R127 M240 H243 F287 F291 H295
Binding residue
(residue number reindexed from 1)		R125 M238 H241 F285 F289 H293
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=4.84,Kd=14.6uM
Enzymatic activity
Enzyme Commision number 2.1.1.281: phenylpyruvate C(3)-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0017000 antibiotic biosynthetic process
GO:0032259 methylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4kif, PDBe:4kif, PDBj:4kif
PDBsum4kif
PubMed24914966
UniProtQ643C8|MPPJ_STRHY Phenylpyruvate C(3)-methyltransferase (Gene Name=mppJ)

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