Structure of PDB 5egp Chain A Binding Site BS01

Receptor Information
>5egp Chain A (length=282) Species: 1437362 (Aspergillus fumigatus Z5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YIQNMFQTKSFVDRYKYTEKLTGLYAQTLVDYSGVANTSQKPLVVLDNAC
GIGAVSSVLNHTLQDEAKKTWKLTCGDLSEGMLETTKRRLQDEGWVNAET
KIVNALDTGLPDGHYTHVFVAFGFQSFPDANAALKECFRILASGGILASS
TWQNFNWIPIMKAAIETIPGNLPFPTQKEFITLHNAGWDSESYIQSELEK
LGFRDVKVIPVPKETSIPIDEFFEVCMMIIPYLLPKFWTEEQRESHEKDV
PMVLRQYLQDTYGANGQVPLEAVALITTGLKP
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 chain5egp 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

[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]
PDB5egp Sequential Inactivation of Gliotoxin by the S-Methyltransferase TmtA.
Resolution1.5 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)		F6 Y15 T22 A49 C50 G51 D77 L78 N104 A105 A121 F122 F127
Annotation score5
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5egp, PDBe:5egp, PDBj:5egp
PDBsum5egp
PubMed26808594
UniProtQ4X158|TMTA_ASPFU Gliotoxin thiomethyltransferase GtmA (Gene Name=tmtA)

[Back to BioLiP]