Structure of PDB 5jgk Chain A Binding Site BS01

Receptor Information
>5jgk Chain A (length=281) Species: 1437362 (Aspergillus fumigatus Z5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IQNMFQTKSFVDRYKYTEKLTGLYAQTLVDYSGVANTSQKPLIVLDNACG
IGAVSSVLNHTLQDEAKKTWKLTCGDLSEGMLETTKRRLQDEGWVNAETK
IVNALDTGLPDGHYTHVFVAFGFQSFPDANAALKECFRILASGGILASST
WQNFNWIPIMKAAIETIPGNLPFPTQKEFIALHNAGWDSESYIQSELEKL
GFRDVKVIPVPKETSIPIDEFFEVCMMIIPYLLPKFWTEEQRESHEKDVP
MVLRQYLQDTYGANGQVPLEAVALITTGLKP
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 chain5jgk Chain A Residue 301 [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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PDB5jgk Structural, mechanistic and functional insight into gliotoxinbis-thiomethylation inAspergillus fumigatus.
Resolution1.33 Å
Binding residue
(original residue number in PDB)		F11 Y20 T27 A54 C55 G56 D82 L83 N109 A110 A126 F127 F132
Binding residue
(residue number reindexed from 1)		F5 Y14 T21 A48 C49 G50 D76 L77 N103 A104 A120 F121 F126
Annotation score5
Binding affinityMOAD: Kd=12.6uM
Enzymatic activity
Enzyme Commision number 2.1.1.9: thiol S-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5jgk, PDBe:5jgk, PDBj:5jgk
PDBsum5jgk
PubMed28179499
UniProtQ4X158|TMTA_ASPFU Gliotoxin thiomethyltransferase GtmA (Gene Name=tmtA)

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