Structure of PDB 6p8t Chain C Binding Site BS01

Receptor Information
>6p8t Chain C (length=320) Species: 575584 (Acinetobacter baumannii ATCC 19606 = CIP 70.34 = JCM 6841) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVTMSLEALTTEALAAIAAAQDLVALDQVRVQFTGKKSQLAEQSKALGK
MDPEERKVQGAAIHAVRETINNALTERQTALQQAALAQKLASETIDITLP
GRGQRIGTVHPVTQVQERICQFFTKAGFTVATGPEVEDDYHNFEALNIDT
FYFDANHLLRTHTSGVQIRTMETSQPPIRIVCPGRVYRCDSDQTHSPMFH
QIEGLYVAENTSFAELKGLLINLLNEFFEKDLKVRFRPSYFPFTEPSAEV
DIMDERGRWLEVLGCGMVHPNVLRAAGIDPDKYKGFAFGLGVERFAMLRY
GINDLRMFYQNDVRFLRQFA
Ligand information
Ligand IDNO4
InChIInChI=1S/C15H21N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h2,5-7,9-10,16H,1,3-4,8,11-13H2
InChIKeyRTJNHLXWVAXRBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNCCC2=CCCCC2
CACTVS 3.385C1CCC(=CC1)CCNCc2ccccc2
ACDLabs 12.01c1ccc(cc1)CNCCC=2CCCCC=2
FormulaC15 H21 N
NameN-benzyl-2-(cyclohex-1-en-1-yl)ethan-1-amine
ChEMBLCHEMBL1625834
DrugBank
ZINCZINC000002132373
PDB chain6p8t Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p8t Simple Secondary Amines Inhibit Growth of Gram-Negative Bacteria through Highly Selective Binding to Phenylalanyl-tRNA Synthetase.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		S174 Q177 E213 F251 F253 G274 C275 F298
Binding residue
(residue number reindexed from 1)		S164 Q167 E203 F241 F243 G264 C265 F288
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: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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6p8t, PDBe:6p8t, PDBj:6p8t
PDBsum6p8t
PubMed33411531
UniProtD0CA72

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