Structure of PDB 4yq1 Chain A Binding Site BS01

Receptor Information
>4yq1 Chain A (length=244) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLVPRGSHMWIGVISLFPEMFKAITEFGVTGRAVKHNLLKVECWNPRDFT
FDKHKTVDDRPYGGGPGMLMMVQPLRDAIHTAKAAAGEGAKVIYLSPQGR
KLDQGGVTELAQNQKLILVCGRYEGIDERLIQTEIDEEWSIGDYVLTGGE
LPAMTLIDAVARFIPGVLGFADGLLDCPHYTRPEVLEGLTVPPVLMSGHH
EEIRKWRLKQSLQRTWLRRPELLEGLALTDEQRKLLKEAQAEHN
Ligand information
Ligand ID4FN
InChIInChI=1S/C26H31N3O3/c1-25(2,3)19-10-7-9-18(15-19)23(30)27-17-26(13-5-4-6-14-26)28-24(31)20-11-8-12-22-21(20)16-32-29-22/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyHBQXFVMSOMIMBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O)c3cccc4c3con4
CACTVS 3.385CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O)c3cccc4nocc34
ACDLabs 12.01N(C1(CCCCC1)CNC(c2cccc(c2)C(C)(C)C)=O)C(c4cccc3c4con3)=O
FormulaC26 H31 N3 O3
NameN-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclohexyl)-2,1-benzoxazole-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000584904890
PDB chain4yq1 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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PDB4yq1 To Be Published
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L87 S88 P89 G113 R114 Y115 G117 S132 I133 G134 D135 Y136 V137 L138 G140 P144
Binding residue
(residue number reindexed from 1)		L95 S96 P97 G121 R122 Y123 G125 S140 I141 G142 D143 Y144 V145 L146 G148 P152
Annotation score1
Binding affinityBindingDB: IC50=5.01nM
Enzymatic activity
Catalytic site (original residue number in PDB) P89 E116 R154
Catalytic site (residue number reindexed from 1) P97 E124 R162
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:4yq1, PDBe:4yq1, PDBj:4yq1
PDBsum4yq1
PubMed
UniProtP43912|TRMD_HAEIN tRNA (guanine-N(1)-)-methyltransferase (Gene Name=trmD)

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