Structure of PDB 2pwy Chain B Binding Site BS01

Receptor Information
>2pwy Chain B (length=250) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLLLKDRKGRAYLVFPKEGGVFHHHKGSVPHEALLEAGPGGVVRTHLGE
ELSVHRPTLEEYLLHMKRSATPTYPKDASAMVTLLDLAPGMRVLEAGTGS
GGLTLFLARAVGEKGLVESYEARPHHLAQAERNVRAFWQVENVRFHLGKL
EEAELEEAAYDGVALDLMEPWKVLEKAALALKPDRFLVAYLPNITQVLEL
VRAAEAHPFRLERVLEVGWREWEVRLPVAHPRFQQVGHTAFLVALRRWKG
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 chain2pwy Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pwy Crystal Structure of Thermus thermophilus tRNA m(1)A(58) Methyltransferase and Biophysical Characterization of Its Interaction with tRNA.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P76 T77 G101 T102 G103 S104 G106 L107 E125 A126 R127 H130 K153 L154 E155 D170 L171
Binding residue
(residue number reindexed from 1)		P72 T73 G97 T98 G99 S100 G102 L103 E121 A122 R123 H126 K149 L150 E151 D166 L167
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.220: tRNA (adenine(58)-N(1))-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0160107 tRNA (adenine(58)-N1)-methyltransferase activity
Biological Process
GO:0008033 tRNA processing
GO:0030488 tRNA methylation
GO:0032259 methylation
Cellular Component
GO:0005575 cellular_component
GO:0031515 tRNA (m1A) methyltransferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2pwy, PDBe:2pwy, PDBj:2pwy
PDBsum2pwy
PubMed18262540
UniProtQ8GBB2|TRMI_THET2 tRNA (adenine(58)-N(1))-methyltransferase TrmI (Gene Name=trmI)

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