Structure of PDB 5mgz Chain A Binding Site BS01

Receptor Information
>5mgz Chain A (length=230) Species: 193462 (Streptomyces niveus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIEAITGSEAEAFHRMGSQASHRYDEFVDLLVGAGIADGQTVVDLCCGS
GELEVILSSRFPSLNLVGVDLSEDMVRIAREYAAEQGKALEFRHGDAQLL
AGMEDLAGKADLVVSRNAFHRLTRLPAAFDTMLRLAKPGGAVLNCSFIHP
SDFDESGFRAWVTFLNQRPWDSEMQIVWALAHHYAPRLDDYREALAQAAR
ETPVSEQRVWIDDQGYGVPTVKCFARRAAA
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 chain5mgz Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mgz Structural and Functional Basis of C-Methylation of Coumarin Scaffolds by NovO.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E4 I6 F14 Y25 C47 C48 G49 D70 L71 M75 D96 A97 R116 N117 L122
Binding residue
(residue number reindexed from 1)		E4 I6 F14 Y25 C47 C48 G49 D70 L71 M75 D96 A97 R116 N117 L122
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.284: 8-demethylnovobiocic acid C(8)-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0102526 8-demethylnovobiocic acid C8-methyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0017000 antibiotic biosynthetic process
GO:0032259 methylation
GO:0043642 novobiocin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5mgz, PDBe:5mgz, PDBj:5mgz
PDBsum5mgz
PubMed28068060
UniProtQ9L9F3|NOVO_STRNV 8-demethylnovobiocic acid C(8)-methyltransferase (Gene Name=novO)

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