Structure of PDB 4m72 Chain A Binding Site BS02

Receptor Information
>4m72 Chain A (length=333) Species: 1912 (Streptomyces hygroscopicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSEAQARRAVADIFNSTLASSAIGAAWELGALDELRENGKLDVSDFAVRH
DLHEPAVVGMFTALASVGIVRREGATVVVGPYFDEANHHRSLFHWLNQGS
GELFRRMPQVLPNENRTGKFYQLDAGAISYACREISERYFDPAFWAAVDG
LGYTPTTVADLGSGSGERLIQIARRFPGVRGLGVDIADGAIAMAEKEVAA
KGFGDQISFVRGDARTIDQVSARGEFAEVDLLTCFMMGHDFWPRENCVQT
LRKLRAAFPNVRRFLLGDATRTVGIPDRELPVFTLGFEFGHDMMGEYLPT
LDEWDGVFEEGGWRCVKKHAIDSLSVSVVFELE
Ligand information
Ligand IDM72
InChIInChI=1S/C10H12O4/c1-14-9(8(11)10(12)13)7-5-3-2-4-6-7/h2-6,8-9,11H,1H3,(H,12,13)/t8-,9-/m1/s1
InChIKeyGXFJZAOTDOMEEI-RKDXNWHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC(c1ccccc1)C(C(=O)O)O
ACDLabs 12.01O=C(O)C(O)C(OC)c1ccccc1
CACTVS 3.385CO[CH]([CH](O)C(O)=O)c1ccccc1
CACTVS 3.385CO[C@@H]([C@@H](O)C(O)=O)c1ccccc1
OpenEye OEToolkits 1.7.6CO[C@H](c1ccccc1)[C@H](C(=O)O)O
FormulaC10 H12 O4
Name(2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid
ChEMBL
DrugBank
ZINCZINC000098209151
PDB chain4m72 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m72 Structure and mechanism of a nonhaem-iron SAM-dependent C-methyltransferase and its engineering to a hydratase and an O-methyltransferase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W99 C136 M240 H243 H295
Binding residue
(residue number reindexed from 1)		W95 C132 M236 H239 H291
Annotation score1
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:4m72, PDBe:4m72, PDBj:4m72
PDBsum4m72
PubMed24914966
UniProtQ643C8|MPPJ_STRHY Phenylpyruvate C(3)-methyltransferase (Gene Name=mppJ)

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