Structure of PDB 4kib Chain A Binding Site BS02

Receptor Information

>4kib Chain A (length=333) Species: 1912 (Streptomyces hygroscopicus)

VSEAQARRAVADIFNSTLASSAIGAAWELGALDELRENGKLDVSDFAVRH
DLHEPAVVGMFTALASVGIVRREGATVVVGPYFDEANHHRSLFHWLNQGS
GELFRRMPQVLPNENRTGKFYQRDAGAISYACREISERYFDPAFWAAVDG
LGYTPTTVADLGSGSGERLIQIARRFPGVRGLGVDIADGAIAMAEKEVAA
KGFGDQISFVRGDARTIDQVSARGEFAEVDLLTCFMMGHDFWPRENCVQT
LRKLRAAFPNVRRFLLGDATRTVGIPDRELPVFTLGFEFGHDMMGVYLPT
LDEWDGVFEEGGWRCVKKHAIDSLSVSVVFELE

Ligand information

• Ligand ID: 56D
• InChI: InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/t7-/m1/s1
• InChIKey: AXLLOSUYAVXOIN-SSDOTTSWSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C[C@H](c1ccccc1)C(=O)C(=O)O
  CACTVS 3.370: C[CH](c1ccccc1)C(=O)C(O)=O
  OpenEye OEToolkits 1.7.6: CC(c1ccccc1)C(=O)C(=O)O
  CACTVS 3.370: C[C@H](c1ccccc1)C(=O)C(O)=O
  ACDLabs 12.01: O=C(O)C(=O)C(c1ccccc1)C
• Formula: C10 H10 O3
• Name: (3R)-2-oxo-3-phenylbutanoic acid
• PDB chain: 4kib Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kib Structure and mechanism of a nonhaem-iron SAM-dependent C-methyltransferase and its engineering to a hydratase and an O-methyltransferase
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): W99 R127 M240 H243 F287 H295
• Binding residue (residue number reindexed from 1): W95 R123 M236 H239 F283 H291
• Annotation score: 5

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

External links

• PDB: RCSB:4kib, PDBe:4kib, PDBj:4kib
• PDBsum: 4kib
• PubMed: 24914966
• UniProt: Q643C8|MPPJ_STRHY Phenylpyruvate C(3)-methyltransferase (Gene Name=mppJ)