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Structure of PDB 6afk Chain A Binding Site BS01

Receptor Information >6afk Chain A (length=237) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] QSMLWVGVVSIFPEMFRAISDYGITSRAVKQGLLTLTCWNPRVYTEDRHQ TVDDRPFGGGPGMVMKIKPLEGALADARQAAGGRKAKVIYLSPQGRQLTQ AGVRELAEEEALILIAGRYEGIDERFIEEHVDEEWSIGDYVLSGGELPAM VLVDAVTRLLPGALDGLLDCPHYTRPEVYADKRVPEVLLSGNHEHIRRWR LQQALGRTWERRADLLDSRSLSGEEQKLLAEYIRQRD

Ligand information Ligand ID SAM InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1 InChIKey MEFKEPWMEQBLKI-FCKMPRQPSA-N SMILES Software SMILES CACTVS 3.341 C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 OpenEye OEToolkits 1.5.0 C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O CACTVS 3.341 C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 OpenEye OEToolkits 1.5.0 C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O ACDLabs 10.04 [O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O Formula C15 H22 N6 O5 S Name S-ADENOSYLMETHIONINE ChEMBL CHEMBL1235831 DrugBank ZINC PDB chain 6afk Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 6afk Targeting the Bacterial Epitranscriptome for Antibiotic Development: Discovery of Novel tRNA-(N1G37) Methyltransferase (TrmD) Inhibitors. Resolution 2.75 Å Binding residue (original residue number in PDB) Y91 L92 S93 P94 Q95 G118 Y120 E121 V142 L143 G145 G146 P149 Binding residue (residue number reindexed from 1) Y90 L91 S92 P93 Q94 G117 Y119 E120 V141 L142 G144 G145 P148 Annotation score 5

Enzymatic activity Catalytic site (original residue number in PDB) P94 E121 R159 Catalytic site (residue number reindexed from 1) P93 E120 R158 Enzyme Commision number 2.1.1.228: tRNA (guanine(37)-N(1))-methyltransferase.

Gene Ontology Molecular Function GO:0008168 methyltransferase activity GO:0052906 tRNA (guanine(37)-N1)-methyltransferase activity

	Biological Process
GO:0002939	tRNA N1-guanine methylation
GO:0006400	tRNA modification
GO:0008033	tRNA processing
GO:0032259	methylation

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

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