Structure of PDB 6oz5 Chain A Binding Site BS01

Receptor Information
>6oz5 Chain A (length=241) Species: 511145 (Escherichia coli str. K-12 substr. MG1655) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAAETIDVSLPGRRIENGGLHPVTRTIDRIESFFGELGFTVATGPEIEDD
YHNFDALNIPGHHPARADHDTFWFDTTRLLRTQTSGVQIRTMKAQQPPIR
IIAPGRVYRNDYDQTHTPMFHQMEGLIVDTNISFTNLKGTLHDFLRNFFE
EDLQIRFRPSYFPFTEPSAEVDVMGKNGKWLEVLGCGMVHPNVLRNVGID
PEVYSGFAFGMGMERLTMLRYGVTDLRSFFENDLRFLKQFK
Ligand information
Ligand IDVB3
InChIInChI=1S/C16H25NO/c1-13(11-14-7-3-2-4-8-14)17-12-15-9-5-6-10-16(15)18/h5-6,9-10,13-14,17-18H,2-4,7-8,11-12H2,1H3/t13-/m0/s1
InChIKeyIRWBEPDMVHOCPD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(NCc1ccccc1O)CC2CCCCC2
OpenEye OEToolkits 2.0.7CC(CC1CCCCC1)NCc2ccccc2O
CACTVS 3.385C[CH](CC1CCCCC1)NCc2ccccc2O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@@H](CC1CCCCC1)NCc2ccccc2O
FormulaC16 H25 N O
Name2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
ChEMBLCHEMBL524233
DrugBank
ZINCZINC000034875345
PDB chain6oz5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6oz5 Simple Secondary Amines Inhibit Growth of Gram-Negative Bacteria through Highly Selective Binding to Phenylalanyl-tRNA Synthetase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q169 Q174 E210 F248 F250 G271 C272 A294 F295 G296
Binding residue
(residue number reindexed from 1)		Q83 Q88 E124 F162 F164 G185 C186 A208 F209 G210
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.20: phenylalanine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004826 phenylalanine-tRNA ligase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0006432 phenylalanyl-tRNA aminoacylation
GO:0043039 tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0009328 phenylalanine-tRNA ligase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6oz5, PDBe:6oz5, PDBj:6oz5
PDBsum6oz5
PubMed33411531
UniProtP08312|SYFA_ECOLI Phenylalanine--tRNA ligase alpha subunit (Gene Name=pheS)

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