Structure of PDB 3vc1 Chain E Binding Site BS01

Receptor Information
>3vc1 Chain E (length=278) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAPATPYQEDIARYWNNEARPVNLRLGDVDGLYHHHYGIGPVDRAALGDP
EHSEYEKKVIAELHRLESAQAEFLMDHLGQAGPDDTLVDAGCGRGGSMVM
AHRRFGSRVEGVTLSAAQADFGNRRARELRIDDHVRSRVCNMLDTPFDKG
AVTASWNNESTMYVDLHDLFSEHSRFLKVGGRYVTITGCWNPRYGQPSKW
VSQINAHFECNIHSRREYLRAMADNRLVPHTIVDLTPDTLPYWELRATSS
LVTGIEKAFIESYRDGSFQYVLIAADRV
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 chain3vc1 Chain E Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vc1 Structure of Geranyl Diphosphate C-Methyltransferase from Streptomyces coelicolor and Implications for the Mechanism of Isoprenoid Modification.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		Q22 W29 H49 H50 G105 G107 T127 L128 Q132 C154 N155 M156 N172 Y177
Binding residue
(residue number reindexed from 1)		Q8 W15 H35 H36 G91 G93 T113 L114 Q118 C140 N141 M142 N158 Y163
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.255: geranyl diphosphate 2-C-methyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008168 methyltransferase activity
GO:0008169 C-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:1904047 S-adenosyl-L-methionine binding
Biological Process
GO:0032259 methylation
GO:0042214 terpene metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3vc1, PDBe:3vc1, PDBj:3vc1
PDBsum3vc1
PubMed22455498
UniProtQ9F1Y5|GPPMT_STRCO Geranyl diphosphate 2-C-methyltransferase (Gene Name=SCO7701)

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