Structure of PDB 5f8f Chain B Binding Site BS01

Receptor Information
>5f8f Chain B (length=361) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLVPRGSHMETTEEFGNRFVAAIDSAGLAILVSVGHQTGLLDTMAGLP
PATSMEIAEAAGLEERYVREWLGGMTTGQIVEYDAGSSTYSLPAHRAGML
TRAAGPDNLAVIAQFVSLLGEVEQKVIRCFREGGGVPYSEYPRFHKLMAE
MSGMVFDAALIDVVLPLVDGLPDRLRSGADVADFGCGSGRAVKLMAQAFG
ASRFTGIDFSDEAVAAGTEEAARLGLANATFERHDLAELDKVGAYDVITV
FDAIHDQAQPARVLQNIYRALRPGGVLLMVDIKASSQLEDNVGVPLSTYL
YTTSLMHCMTVSLALDGAGLGTVWGRQLATSMLADAGFTDVTVAEIESDV
LNNYYIARKLE
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 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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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 M142 S146 G179 D202 F203 D229 L230 F245 D246 Q251
Binding residue
(residue number reindexed from 1)		Y138 M148 S152 G185 D208 F209 D235 L236 F251 D252 Q257
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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