Structure of PDB 4m72 Chain B Binding Site BS01

Receptor Information
>4m72 Chain B (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 IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain4m72 Chain B Residue 401 [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)		S140 G166 D189 I190 G216 D217 A218 F239 M240 M241
Binding residue
(residue number reindexed from 1)		S136 G162 D185 I186 G212 D213 A214 F235 M236 M237
Annotation score5
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:4m72, PDBe:4m72, PDBj:4m72
PDBsum4m72
PubMed24914966
UniProtQ643C8|MPPJ_STRHY Phenylpyruvate C(3)-methyltransferase (Gene Name=mppJ)

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