Structure of PDB 3sso Chain F Binding Site BS02

Receptor Information
>3sso Chain F (length=393) Species: 28040 (Micromonospora griseorubida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFDEATVQDVVRLAGGHDSELRELTQKYDPAMISRLLVAEILSRCPPPSN
DTPVLVELAIVHGSERFRHFLRVVRDSPIRPVGADEGFVGMLVEYELTEL
LRELFGVTHERPAGVRGTKLFPYLTDDEEAVEQIGTYLLAAQQGTEAVLA
GCGSRKPDLSELSSRYFTPKFGFLHWFTPHYDRHFRDYRNQQVRVLEIGV
GGYKHPEWGGGSLRMWKSFFPRGQIYGLDIMDKSHVDELRIRTIQGDQND
AEFLDRIARRYGPFDIVIDDGSHINAHVRTSFAALFPHVRPGGLYVIEDM
WTAYWPGFGGQADPQECSGTSLGLLKSLIDAIQHQELPSDPNRSPGYVDR
NIVGLHVYHNVAFVEKGRNDEGGIPTWIPRDFESLVQASSGGA
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 chain3sso Chain F Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3sso A new structural form in the SAM/metal-dependent o‑methyltransferase family: MycE from the mycinamicin biosynthetic pathway.
Resolution1.895 Å
Binding residue
(original residue number in PDB)		T173 K175 E202 G204 G206 Y208 S217 D234 I235 D252 Q253 D275 G276
Binding residue
(residue number reindexed from 1)		T168 K170 E197 G199 G201 Y203 S212 D229 I230 D247 Q248 D270 G271
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.238: mycinamicin VI 2''-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0046872 metal ion binding
GO:0102302 mycinamicin VI 2''-O-methyltransferase activity
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0032259 methylation
GO:0051289 protein homotetramerization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3sso, PDBe:3sso, PDBj:3sso
PDBsum3sso
PubMed21884704
UniProtQ83WF2|MYCE_MICGR Mycinamicin VI 2''-O-methyltransferase (Gene Name=mycE)

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