Structure of PDB 4x7u Chain A Binding Site BS03

Receptor Information
>4x7u Chain A (length=252) Species: 28040 (Micromonospora griseorubida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSTGVELYLDLLKRTVSNFIYQDATHVAGLITEAAFVEEARESGEDYPTV
AHTMIGMKRLNNLQHCVESALRDGVPGDVLETGVWRGGACIFARGILKAY
DVRDRTVWVADSFQGFPKITDDDHPMDAEMNLHQYNEAVDLPTSLATVQR
NFSRYGLLDDQVRFLPGWFKDTMPTAPFERLAVLRMDGDSYGATMDVLTH
AYPRLSPGGFAIIDDYCIPACREAVHEYRDRHGISDEIVEIDRQGVYWRR
SA
Ligand information
Ligand IDZM3
InChIInChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1
InChIKeyFPIDCOOKEJFXFI-WKUFBULYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[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)OC
OpenEye OEToolkits 1.7.6CCC1C(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)OC
ACDLabs 12.01O=C3C=CC=CC(COC1OC(C(O)C(O)C1OC)C)C(OC(=O)C=CC(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC3C)CC
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]3OC
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]3OC
FormulaC36 H59 N O11
NameMYCINAMICIN III
ChEMBL
DrugBank
ZINCZINC000087528482
PDB chain4x7u Chain A Residue 303 [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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PDB4x7u Structural Basis of Substrate Specificity and Regiochemistry in the MycF/TylF Family of Sugar O-Methyltransferases.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		G31 Y49 L134 Y137 D191 D217 Q246
Binding residue
(residue number reindexed from 1)		G29 Y47 L132 Y135 D189 D215 Q244
Annotation score5
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:4x7u, PDBe:4x7u, PDBj:4x7u
PDBsum4x7u
PubMed25692963
UniProtQ49492|MYCF_MICGR Mycinamicin III 3''-O-methyltransferase (Gene Name=mycF)

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