Structure of PDB 4kic Chain B Binding Site BS05

Receptor Information
>4kic Chain B (length=332) Species: 1912 (Streptomyces hygroscopicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEAQARRAVADIFNSTLASSAIGAAWELGALDELRENGKLDVSDFAVRHD
LHEPAVVGMFTALASVGIVRREGATVVVGPYFDEANHHRSLFHWLNQGSG
ELFRRMPQVLPNENRTGKFYQRDAGAISYACREISERYFDPAFWAAVDGL
GYTPTTVADLGSGSGERLIQIARRFPGVRGLGVDIADGAIAMAEKEVAAK
GFGDQISFVRGDARTIDQVSARGEFAEVDLLTCFMMGHDFWPRENCVQTL
RKLRAAFPNVRRFLLGDATRTVGIPDRELPVFTLGFEFGHDMMGVYLPTL
DEWDGVFEEGGWRCVKKHAIDSLSVSVVFELE
Ligand information
Ligand IDHF2
InChIInChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
InChIKeyVOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@H](C(=O)O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(=O)O)O
ACDLabs 12.01O=C(O)C(O)Cc1ccccc1
CACTVS 3.370O[C@H](Cc1ccccc1)C(O)=O
CACTVS 3.370O[CH](Cc1ccccc1)C(O)=O
FormulaC9 H10 O3
Name(2R)-2-hydroxy-3-phenylpropanoic acid
ChEMBL
DrugBank
ZINCZINC000000388090
PDB chain4kic Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kic Structure and mechanism of a nonhaem-iron SAM-dependent C-methyltransferase and its engineering to a hydratase and an O-methyltransferase
Resolution2.43 Å
Binding residue
(original residue number in PDB)		D309 C319 K322
Binding residue
(residue number reindexed from 1)		D304 C314 K317
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:4kic, PDBe:4kic, PDBj:4kic
PDBsum4kic
PubMed24914966
UniProtQ643C8|MPPJ_STRHY Phenylpyruvate C(3)-methyltransferase (Gene Name=mppJ)

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