Structure of PDB 5x6c Chain A Binding Site BS03

Receptor Information
>5x6c Chain A (length=539) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRFDIKKVLELAEKDFETAWRETRALIKDKHIDNKYPRLKPVYGKPHPVM
ETIERLRQAYLRMGFEEMINPVIVDEMEIYKQFGPEAMAVLDRCFYLAGL
PRPDVGLGNEKVEIIKNLGIDIDEEKKERLREVLHLYKKGAIDGDDLVFE
IAKALNVSNEMGLKVLETAFPEFKDLKPESTTLTLRSHMTSGWFITLSSL
IKKRKLPLKLFSIDRCFRREQREDRSHLMSYHSASCVVVGEDVSVDDGKV
VAEGLLAQFGFTKFKFKPDEKKSKYYTPETQTEVYAYHPKLGEWIEVATF
GVYSPIALAKYNIDVPVMNLGLGVERLAMIIYGYEDVRAMVYPQFYEYRL
SDRDIAGMIRVDKVPILDEFYNFANELIDICIANKDKESPCSVEVKREFN
FNGERRVIKVEIFENEPNKKLLGPSVLNEVYVYDGNIYGIPPTFEGVKEQ
YIPILKKAKEEGVSTNIRYIDGIIYKLVAKIEEALVSNVDEFKFRVPIVR
SLSDINLKIDELALKQIMGENKVIDVRGPVFLNAKVEIK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5x6c Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5x6c Structural basis for tRNA-dependent cysteine biosynthesis
Resolution3.101 Å
Binding residue
(original residue number in PDB)		R228 E230 H237 L238 Y241 K281 E306 G333 R336
Binding residue
(residue number reindexed from 1)		R218 E220 H227 L228 Y231 K271 E296 G323 R326
Annotation score5
Enzymatic activity
Enzyme Commision number 6.1.1.27: O-phosphoserine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004826 phenylalanine-tRNA ligase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0043816 phosphoserine-tRNA(Cys) ligase activity
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:5x6c, PDBe:5x6c, PDBj:5x6c
PDBsum5x6c
PubMed29142195
UniProtQ59054|SEPS_METJA O-phosphoserine--tRNA(Cys) ligase (Gene Name=sepS)

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