Structure of PDB 4x7u Chain B Binding Site BS02

Receptor Information
>4x7u Chain B (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 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 chain4x7u Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		T55 M56 I57 E83 G85 V86 W87 D113 S114 G117 F118 L143 W170 F171 D189
Binding residue
(residue number reindexed from 1)		T53 M54 I55 E81 G83 V84 W85 D111 S112 G115 F116 L141 W168 F169 D187
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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