Structure of PDB 5f2k Chain B Binding Site BS01

Receptor Information
>5f2k Chain B (length=356) Species: 216594 (Mycobacterium marinum M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVVRPAPMESATYSQSSRLQAAGLSPAITLFEKAAQTVPLPDAPQPVVIA
DYGVATGHNSLKPMMAAINALRRRIREDRAIMVAHTDVPDNDFTALFRTL
ADDPDSYLHHDSASFASAVGRSFYTQILPSNTVSLGWSSWAIQWLSRIPA
GAPELTDHVQVAYSKDERARAAYAHQAATDWQDFLAFRGRELCPGGRLVV
LTMALDEHGHFGYRPMNDALVAALNDQVRDGLLRPEELRRMAIPVVARAE
KDLRAPFAPRGWFEGLTIEQLDVFNAEDRFWAAFQSDGDAESFGAQWAGF
ARAALFPTLAAALDCGTGDPRATAFIEQLEASVADRLASQPEPMRIPLAS
LVLAKR
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 chain5f2k Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5f2k Biochemical Studies of Mycobacterial Fatty Acid Methyltransferase: A Catalyst for the Enzymatic Production of Biodiesel.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		M19 Y24 G64 A66 N70 D98 V99 S133 F134 Y135 S150 W151 W155
Binding residue
(residue number reindexed from 1)		M8 Y13 G53 A55 N59 D87 V88 S122 F123 Y124 S139 W140 W144
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5f2k, PDBe:5f2k, PDBj:5f2k
PDBsum5f2k
PubMed26526103
UniProtB2HHT4

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