Structure of PDB 6peu Chain C Binding Site BS03

Receptor Information
>6peu Chain C (length=383) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIKYKLASYRICSPEETFEKIQEALKKIETVEIKNIQHLDKVNIPVYYLK
RRVVVDGKEGIAIHYGKGANDIQAKVSACMEAIERFSASYDKNKVKEKPD
NPINVEDLILPQYADKNVKEWVEGIDIINNETIDVPADAVFYPTSGKLFR
GNTNGLASGNNLDEAILHATLEIIERDAWSLADLARKIPTKINPEDAKNP
LIHELIEKYEKAGVKIILKDLTSEFEIPVVAAISDDLSKNPLMLCVGVGC
HLHPEIAILRALTEVAQSRASQLHGFRRDAKLREEFTSKIPYERLKRIHR
KWFEFEGEINIADMPNNARYDLKKDLKFIKDKLSEFGFDKLIYVDLNKVG
VDAVRVIIPKMEVYTIDRDRLSRRAFERVKKLY
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 chain6peu Chain C Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6peu Mechanistic Basis for Ribosomal Peptide Backbone Modifications.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R11 K68 Q74 V77 S78 M81 E82 E85 A158 S159 N161 H169 E173 E176 R261 E265
Binding residue
(residue number reindexed from 1)		R10 K67 Q73 V76 S77 M80 E81 E84 A157 S158 N160 H168 E172 E175 R260 E264
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6peu, PDBe:6peu, PDBj:6peu
PDBsum6peu
PubMed31139720
UniProtQ58494|Y1094_METJA Uncharacterized protein MJ1094 (Gene Name=MJ1094)

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