Structure of PDB 4kig Chain B Binding Site BS04

Receptor Information
>4kig 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 ID34H
InChIInChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1
InChIKeyJVGVDSSUAVXRDY-MRVPVSSYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(O)Cc1ccc(O)cc1
OpenEye OEToolkits 1.6.1c1cc(ccc1C[C@H](C(=O)O)O)O
CACTVS 3.352O[C@H](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 1.6.1c1cc(ccc1CC(C(=O)O)O)O
CACTVS 3.352O[CH](Cc1ccc(O)cc1)C(O)=O
FormulaC9 H10 O4
Name(2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID
ChEMBL
DrugBank
ZINCZINC000000402938
PDB chain4kig Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kig Structure and mechanism of a nonhaem-iron SAM-dependent C-methyltransferase and its engineering to a hydratase and an O-methyltransferase
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D309 F312 C319 V320 K321 K322
Binding residue
(residue number reindexed from 1)		D304 F307 C314 V315 K316 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4kig, PDBe:4kig, PDBj:4kig
PDBsum4kig
PubMed24914966
UniProtQ643C8|MPPJ_STRHY Phenylpyruvate C(3)-methyltransferase (Gene Name=mppJ)

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