Structure of PDB 5f8e Chain B Binding Site BS01

Receptor Information
>5f8e Chain B (length=350) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETTEEFGNRFVAAIDSAGLAILVSVGHQTGLLDTMAGLPPATSMEIAEAA
GLEERYVREWLGGMTTGQIVEYDAGSSTYSLPAHRAGMLTRAAGPDNLAV
IAQFVSLLGEVEQKVIRCFREGGGVPYSEYPRFHKLMAEMSGMVFDAALI
DVVLPLVDGLPDRLRSGADVADFGCGSGRAVKLMAQAFGASRFTGIDFSD
EAVAAGTEEAARLGLANATFERHDLAELDKVGAYDVITVFDAIHDQAQPA
RVLQNIYRALRPGGVLLMVDIKASSQLEDNVGVPLSTYLYTTSLMHCMTV
SLALDGAGLGTVWGRQLATSMLADAGFTDVTVAEIESDVLNNYYIARKLE
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 chain5f8e Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5f8e Crystal structure of Rv2258c from Mycobacterium tuberculosis H37Rv, an S-adenosyl-l-methionine-dependent methyltransferase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S146 G179 C180 G181 D202 F203 D229 L230 F245 Q251
Binding residue
(residue number reindexed from 1)		S141 G174 C175 G176 D197 F198 D224 L225 F240 Q246
Annotation score4
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:5f8e, PDBe:5f8e, PDBj:5f8e
PDBsum5f8e
PubMed26772148
UniProtO53532|Y2258_MYCTU S-adenosylmethionine-dependent methyltransferase Rv2258c (Gene Name=Rv2258c)

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