Structure of PDB 8c49 Chain A Binding Site BS01

Receptor Information
>8c49 Chain A (length=274) Species: 1291540 (Methanomethylophilus alvi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKYTDAQIQRLREYGNGTYEQKVFEDLASRDAAFSKEMSVASTDNEKKIK
GMIANPSRHGLTQLMNDIADALVAEGFIEVRTPIFISKDALARMTITEDK
PLFKQVFWIDEKRALRPMLAPNIFSVGRDLRDHTDGPVKIFEMGSCFRKE
SHSGMHLEEFTMLNLFDMGPRGDATEVLKNYISVVMKAAGLPDYDLVQEE
SDVFKETIDVEINGQEVCSAAVGPHYLDAAHDVHEPWSGAGFGLERLLTI
REKYSTVKKGGASISYLNGAKINL
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8c49 Chain A Residue 301 [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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PDB8c49 Engineering mutually orthogonal PylRS/tRNA pairs for dual encoding of functional histidine analogues.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		R150 E152 H158 L159 F162 M164 E218 V219 C220 S221 G243 G245 R248
Binding residue
(residue number reindexed from 1)		R148 E150 H156 L157 F160 M162 E216 V217 C218 S219 G241 G243 R246
Annotation score3
Enzymatic activity
Enzyme Commision number 6.1.1.26: pyrrolysine--tRNA(Pyl) ligase.
Gene Ontology
Molecular Function
GO:0004812 aminoacyl-tRNA ligase activity
GO:0043767 pyrrolysyl-tRNA synthetase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:8c49, PDBe:8c49, PDBj:8c49
PDBsum8c49
PubMed37051694
UniProtM9SC49

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