Structure of PDB 6pe3 Chain A Binding Site BS01

Receptor Information
>6pe3 Chain A (length=372) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDIKYKLASYRICSPEETFEKIQEALKKIETVEIKNIQHLDKVNIPVYYL
KRRVVVDGKEGIAIHYGKGANDIQAKVSACMEAIERFSASYDKNKVKEKP
DNPINVEDLILPQYADKNVKEWVEGIDIINNETIDVPADAVFYPTSGKLF
RGNTNGLASGNNLDEAILHATLEIIERDAWSLADLARKIPTKINPEDAKN
PLIHELIEKYEKAGVKIILKDLTSEFEIPVVAAISDDLSKNPLMLCVGVG
CHLHPEIAILRALTEVAQSRASQLHGKIPYERLKRIHRKWFEFEGEINIA
DMPNNARYDLKKDLKFIKDKLSEFGFDKLIYVDLNKVGVDAVRVIIPKME
VYTIDRDRLSRRAFERVKKLYY
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 chain6pe3 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6pe3 Mechanistic Basis for Ribosomal Peptide Backbone Modifications.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R11 K68 V77 S78 M81 E82 E85 A158 S159 N161 H169 E265 Q268
Binding residue
(residue number reindexed from 1)		R11 K68 V77 S78 M81 E82 E85 A158 S159 N161 H169 E265 Q268
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6pe3, PDBe:6pe3, PDBj:6pe3
PDBsum6pe3
PubMed31139720
UniProtQ58494|Y1094_METJA Uncharacterized protein MJ1094 (Gene Name=MJ1094)

[Back to BioLiP]