Structure of PDB 1jjc Chain A Binding Site BS01

Receptor Information
>1jjc Chain A (length=266) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVDVSLPGASLFSGGLHPITLMERELVEIFRALGYQAVEGPEVESEFFNF
DALNIPEHHPARDMWDTFWLTGEGFRLEGPLGEEVEGRLLLRTHTSPMQV
RYMVAHTPPFRIVVPGRVFRFEQTDATHEAVFHQLEGLVVGEGIAMAHLK
GAIYELAQALFGPDSKVRFQPVYFPFVEPGAQFAVWWPEGGKWLELGGAG
MVHPKVFQAVDAYRERLGLPPAYRGVTGFAFGLGVERLAMLRYGIPDIRY
FFGGRLKFLEQFKGVL
Ligand information
Ligand IDFA5
InChIInChI=1S/C19H23N6O8P/c20-11(6-10-4-2-1-3-5-10)19(28)33-34(29,30)31-7-12-14(26)15(27)18(32-12)25-9-24-13-16(21)22-8-23-17(13)25/h1-5,8-9,11-12,14-15,18,26-27H,6-7,20H2,(H,29,30)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1
InChIKeyZFNOOEXYTZPIQS-URQYDQELSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.341N[CH](Cc1ccccc1)C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.341N[C@@H](Cc1ccccc1)C(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
FormulaC19 H23 N6 O8 P
NameADENOSINE-5'-[PHENYLALANINYL-PHOSPHATE]
ChEMBL
DrugBank
ZINCZINC000031539924
PDB chain1jjc Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jjc Structure at 2.6 A resolution of phenylalanyl-tRNA synthetase complexed with phenylalanyl-adenylate in the presence of manganese.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W149 H178 S180 R204 E206 E213 F216 Q218 E220 F258 F260 L280 G281 G282 A283 A314 F315 G316 G318
Binding residue
(residue number reindexed from 1)		W65 H94 S96 R120 E122 E129 F132 Q134 E136 F174 F176 L196 G197 G198 A199 A230 F231 G232 G234
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) W149 H178 R204 Q218 V261 A314
Catalytic site (residue number reindexed from 1) W65 H94 R120 Q134 V177 A230
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:1jjc, PDBe:1jjc, PDBj:1jjc
PDBsum1jjc
PubMed11679717
UniProtQ5SGX2|SYFA_THET8 Phenylalanine--tRNA ligase alpha subunit (Gene Name=pheS)

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