Structure of PDB 5wyq Chain A Binding Site BS01

Receptor Information
>5wyq Chain A (length=238) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMLWVGVVSIFPEMFRAISDYGITSRAVKQGLLTLTCWNPRVYTEDRHQT
VDDRPFGGGPGMVMKIKPLEGALADARQAAGGRKAKVIYLSPQGRQLTQA
GVRELAEEEALILIAGRYEGIDERFIEEHVDEEWSIGDYVLSGGELPAMV
LVDAVTRLLPGALFTDGLLDCPHYTRPEVYADKRVPEVLLSGNHEHIRRW
RLQQALGRTWERRADLLDSRSLSGEEQKLLAEYIRQRD
Ligand information
Ligand IDSAM
InChIInChI=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
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[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 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[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
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain5wyq Chain A Residue 401 [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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PDB5wyq Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD fromPseudomonas aeruginosa.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		Y91 L92 S93 P94 Q95 G118 Y120 E121 S137 Y141 L143 G145 G146 P149
Binding residue
(residue number reindexed from 1)		Y89 L90 S91 P92 Q93 G116 Y118 E119 S135 Y139 L141 G143 G144 P147
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=4.84,Kd=14.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) P94 E121 R159
Catalytic site (residue number reindexed from 1) P92 E119 R157
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5wyq, PDBe:5wyq, PDBj:5wyq
PDBsum5wyq
PubMed31399541
UniProtQ02RL6|TRMD_PSEAB tRNA (guanine-N(1)-)-methyltransferase (Gene Name=trmD)

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