Structure of PDB 3bus Chain B Binding Site BS01

Receptor Information
>3bus Chain B (length=242) Species: 68170 (Lentzea aerocolonigenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLHFGYWESVDDATDRLTDEMIALLDVRSGDRVLDVGCGIGKPAVRLAT
ARDVRVTGISISRPQVNQANARATAAGLANRVTFSYADAMDLPFEDASFD
AVWALESLHHMPDRGRALREMARVLRPGGTVAIADFVLLAPVEGAKKEAV
DAFRAGGGVLSLGGIDEYESDVRQAELVVTSTVDISAQARPSLVKTAEAF
ENARSQVEPFMGAEGLDRMIATFRGLAEVPEAGYVLIGARKP
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 chain3bus Chain B Residue 275 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bus Structure and mechanism of the rebeccamycin sugar 4'-O-methyltransferase RebM.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		H29 G69 G71 S91 I92 Q96 D119 A120 L136 H141 M142
Binding residue
(residue number reindexed from 1)		H4 G38 G40 S60 I61 Q65 D88 A89 L105 H110 M111
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.164: demethylrebeccamycin-D-glucose O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0102082 demethylrebeccamycin--D-glucose O-methyltransferase activity
Biological Process
GO:0032259 methylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3bus, PDBe:3bus, PDBj:3bus
PDBsum3bus
PubMed18502766
UniProtQ8KZ94|REBMT_LENAE Demethylrebeccamycin-D-glucose O-methyltransferase (Gene Name=rebM)

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