Structure of PDB 4x7v Chain A Binding Site BS02

Receptor Information
>4x7v 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]
PSTGVELYLDLLKRTVSNFIYQDATHVAGLITQAAFVEEARESGEDYPTV
AHTMIGMKRLNNLQHCVESALRDGVPGDVLETGVWRGGACIFARGILKAY
DVRDRTVWVADSFQGFPKITDDDHPMDAEMNLHQYNAAVDLPTSLATVQR
NFSRYGLLDDQVRFLPGWFKDTMPTAPFERLAVLRMDGDSYGATMDVLTH
AYPRLSPGGFAIIDDYCIPACREAVHEYRDRHGISDEIVEIDRQGVYWRR
SA
Ligand information
Ligand IDMIV
InChIInChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1
InChIKeyDBTIHDIIXPQOFR-JMHKOBKLSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC[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](OC)[CH]3OC
CACTVS 3.352CC[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](OC)[C@H]3OC
OpenEye OEToolkits 1.6.1CCC1C(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)OC)OC
OpenEye OEToolkits 1.6.1CC[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)OC)OC
FormulaC37 H61 N O11
NameMYCINAMICIN IV
ChEMBL
DrugBank
ZINCZINC000087528531
PDB chain4x7v Chain A Residue 302 [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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PDB4x7v Structural Basis of Substrate Specificity and Regiochemistry in the MycF/TylF Family of Sugar O-Methyltransferases.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		Y49 M56 L134 Y137 D189 D191 D217 Q246
Binding residue
(residue number reindexed from 1)		Y47 M54 L132 Y135 D187 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:4x7v, PDBe:4x7v, PDBj:4x7v
PDBsum4x7v
PubMed25692963
UniProtQ49492|MYCF_MICGR Mycinamicin III 3''-O-methyltransferase (Gene Name=mycF)

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