Structure of PDB 5f2k Chain A Binding Site BS01

Receptor Information
>5f2k Chain A (length=358) Species: 216594 (Mycobacterium marinum M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVVVRPAPMESATYSQSSRLQAAGLSPAITLFEKAAQTVPLPDAPQPVVI
ADYGVATGHNSLKPMMAAINALRRRIREDRAIMVAHTDVPDNDFTALFRT
LADDPDSYLHHDSASFASAVGRSFYTQILPSNTVSLGWSSWAIQWLSRIP
AGAPELTDHVQVAYSKDERARAAYAHQAATDWQDFLAFRGRELCPGGRLV
VLTMALDEHGHFGYRPMNDALVAALNDQVRDGLLRPEELRRMAIPVVARA
EKDLRAPFAPRGWFEGLTIEQLDVFNAEDRFWAAFQSDGDAESFGAQWAG
FARAALFPTLAAALDCGTGDPRATAFIEQLEASVADRLASQPEPMRIPLA
SLVLAKRA
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 A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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
Binding residue
(residue number reindexed from 1)		M9 Y14 G54 A56 N60 D88 V89 S123 F124 Y125 S140 W141
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=6.16,Kd=697nM
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
View graph for
Biological Process
External links
PDB RCSB:5f2k, PDBe:5f2k, PDBj:5f2k
PDBsum5f2k
PubMed26526103
UniProtB2HHT4

[Back to BioLiP]