Structure of PDB 4yql Chain A Binding Site BS01

Receptor Information
>4yql Chain A (length=240) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMWIGVISLFPEMFKAITEFGVTGRAVKHNLLKVECWNPRDFTFDKHK
TVDDRPYGGGPGMLMMVQPLRDAIHTAKAAAGEGAKVIYLSPQGRKLDQG
GVTELAQNQKLILVCGRYEGIDERLIQTEIDEEWSIGDYVLTGGELPAMT
LIDAVARFIPGVLGSFADGLLDCPHYTRPEVLEGLTVPPVLMSGHHEEIR
KWRLKQSLQRTWLRRPELLEGLALTDEQRKLLKEAQAEHN
Ligand information
Ligand ID4H4
InChIInChI=1S/C12H13N5O4S/c13-11-10(16-21-17-11)12(18)15-9-5-8(9)6-1-3-7(4-2-6)22(14,19)20/h1-4,8-9H,5H2,(H2,13,17)(H,15,18)(H2,14,19,20)/t8-,9+/m1/s1
InChIKeyZXELRJOXFOOICP-BDAKNGLRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(ccc(c1)S(N)(=O)=O)C2CC2NC(c3c(N)non3)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1C2CC2NC(=O)c3c(non3)N)S(=O)(=O)N
CACTVS 3.385Nc1nonc1C(=O)N[CH]2C[CH]2c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1[C@H]2C[C@@H]2NC(=O)c3c(non3)N)S(=O)(=O)N
CACTVS 3.385Nc1nonc1C(=O)N[C@H]2C[C@@H]2c3ccc(cc3)[S](N)(=O)=O
FormulaC12 H13 N5 O4 S
Name4-amino-N-[(1S,2R)-2-(4-sulfamoylphenyl)cyclopropyl]-1,2,5-oxadiazole-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000584905074
PDB chain4yql Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yql Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds
Resolution2.401 Å
Binding residue
(original residue number in PDB)		L87 S88 P89 E116 Y136 V137 L138 G140
Binding residue
(residue number reindexed from 1)		L90 S91 P92 E119 Y139 V140 L141 G143
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P89 E116 R154
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:4yql, PDBe:4yql, PDBj:4yql
PDBsum4yql
PubMed
UniProtP43912|TRMD_HAEIN tRNA (guanine-N(1)-)-methyltransferase (Gene Name=trmD)

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