Structure of PDB 4x81 Chain A Binding Site BS03

Receptor Information
>4x81 Chain A (length=250) Species: 28040 (Micromonospora griseorubida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STGVELYLDLLKRTVSNFIYQDATHVAGLITQAAFVEEARESGEDYPTVA
HTAIGMKRLNNLQHCVESALRDGVPGDVLETGVWRGGACIFARGILKAYD
VRDRTVWVADSFQGFPKITDDDHPMDAEMNLHQYNAAVDLPTSLATVQRN
FSRYGLLDDQVRFLPGWFKDTMPTAPFERLAVLRMDGDSYGATMDVLTHA
YPRLSPGGFAIIDDYCIPACREAVHEYRDRHGISDEIVEIDRQGVYWRRS
Ligand information
Ligand IDMVI
InChIInChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1
InChIKeyORPUAOXOPLNKNG-GEUQSOIWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCC1C(C=CC=CC(=O)C(CC(C(C(C=CC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)COC3C(C(C(C(O3)C)O)O)O
OpenEye OEToolkits 1.7.2CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O
CACTVS 3.370CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=CC=C[CH]1CO[CH]3O[CH](C)[CH](O)[CH](O)[CH]3O
CACTVS 3.370CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=C3C=CC=CC(COC1OC(C(O)C(O)C1O)C)C(OC(=O)C=CC(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC3C)CC
FormulaC35 H57 N O11
NameMycinamicin VI;
[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-beta-D-allopyranoside
ChEMBL
DrugBank
ZINCZINC000087528535
PDB chain4x81 Chain A Residue 305 [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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PDB4x81 Structural Basis of Substrate Specificity and Regiochemistry in the MycF/TylF Family of Sugar O-Methyltransferases.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		Y49 M132 L134 Y137 D191 D217 Q246
Binding residue
(residue number reindexed from 1)		Y46 M129 L131 Y134 D188 D214 Q243
Annotation score4
Enzymatic activity
Enzyme Commision number 2.1.1.237: mycinamicin III 3''-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0036094 small molecule binding
GO:0046872 metal ion binding
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4x81, PDBe:4x81, PDBj:4x81
PDBsum4x81
PubMed25692963
UniProtQ49492|MYCF_MICGR Mycinamicin III 3''-O-methyltransferase (Gene Name=mycF)

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