Structure of PDB 4f86 Chain D Binding Site BS01

Receptor Information
>4f86 Chain D (length=273) Species: 324833 (Streptomyces lasalocidi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PATPYQEDIARYWNNEARPVNLRLGDVDGLYHHHYGIGAVDHAALGDPGY
EARLIAELHRLESAQAEFLLDHLGPVGPGDTLVDAGCGRGGSMVMAHQRF
GCKVEGVTLSAAQAEFGNRRARELGIDDHVRSRVCNMLDTPFEKGTVAAS
WNNESSMYVDLHDVFAEHSRFLRVGGRYVTVTGCWNPRYGQPSKWVSQIN
AHFECNIHSRREYLRAMADNRLVPQTVVDLTPETLPYWELRATSSLVTGI
EEAFIESYRDGSFQYVLIAADRV
Ligand information
Ligand IDSFG
InChIInChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
InChIKeyLMXOHSDXUQEUSF-YECHIGJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
CACTVS 3.370N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H23 N7 O5
NameSINEFUNGIN;
ADENOSYL-ORNITHINE
ChEMBLCHEMBL1214186
DrugBankDB01910
ZINCZINC000004217451
PDB chain4f86 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f86 Structure analysis of geranyl pyrophosphate methyltransferase and the proposed reaction mechanism of SAM-dependent C-methylation
Resolution3.0 Å
Binding residue
(original residue number in PDB)		W37 H57 H58 G113 G115 L136 Q140 N163 M164 N180 E181 S182 Y185
Binding residue
(residue number reindexed from 1)		W13 H33 H34 G86 G88 L109 Q113 N136 M137 N153 E154 S155 Y158
Annotation score3
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:4f86, PDBe:4f86, PDBj:4f86
PDBsum4f86
PubMed23090405
UniProtD3KYU3|GPPMT_STRLS Geranyl diphosphate 2-C-methyltransferase (Gene Name=gdpmt)

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