Structure of PDB 4x81 Chain A Binding Site BS01

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 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 chain4x81 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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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)		T55 A56 I57 E83 G85 V86 W87 D113 S114 G117 F118 L143 W170 F171 D189
Binding residue
(residue number reindexed from 1)		T52 A53 I54 E80 G82 V83 W84 D110 S111 G114 F115 L140 W167 F168 D186
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
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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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