Structure of PDB 5f8f Chain C Binding Site BS01

Receptor Information
>5f8f Chain C (length=354) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
METTEEFGNRFVAAIDSAGLAILVSVGHQTGLLDTMAGLPPATSMEIAEA
AGLEERYVREWLGGMTTGQIVEYDAGSSTYSLPAHRAGMLTRAAGPDNLA
VIAQFVSLLGEVEQKVIRCFREGGGVPYSEYPRFHKLMAEMSGMVFDAAL
IDVVLPLVDGLPDRLRSGADVADFGCGSGRAVKLMAQAFGASRFTGIDFS
DEAVAAGTEEAARLGLANATFERHDLAELDKVGAYDVITVFDAIHDQAQP
ARVLQNIYRALRPGGVLLMVDIKASSQLEDNVGVPLSTYLYTTSLMHCMT
VSLALDGAGLGTVWGRQLATSMLADAGFTDVTVAEIESDVLNNYYIARKL
EHHH
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 chain5f8f Chain C 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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PDB5f8f Crystal structure of Rv2258c from Mycobacterium tuberculosis H37Rv, an S-adenosyl-l-methionine-dependent methyltransferase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y132 S146 F150 G179 D202 F203 D229 L230 F245 D246 Q251
Binding residue
(residue number reindexed from 1)		Y128 S142 F146 G175 D198 F199 D225 L226 F241 D242 Q247
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation
GO:0071456 cellular response to hypoxia
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5f8f, PDBe:5f8f, PDBj:5f8f
PDBsum5f8f
PubMed26772148
UniProtO53532|Y2258_MYCTU S-adenosylmethionine-dependent methyltransferase Rv2258c (Gene Name=Rv2258c)

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