Structure of PDB 3adc Chain A Binding Site BS02

Receptor Information
>3adc Chain A (length=246) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMLIILTGLPGVGKSTFSKNLAKILSKNNIDVIVLGSDLIRESFPVWKE
KYEEFIKKSTYRLIDSALKNYWVIVDDTNYYNSMRRDLINIAKKYNKNYA
IIYLKASLDVLIRRNIERGEKIPNEVIKKMYEKFDEPGKKYKWDEPFLII
DTTKDIDFNEIAKKLIEKSKEIPKFYVLEENNNISDKIDKETRKIVSEYI
KSKKLDKDKIKEVVELRKEFLKKIKKMEEVDADRVLKEFKDLLNSY
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 chain3adc Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3adc Structural Basis for the Major Role of O-Phosphoseryl-tRNA Kinase in the UGA-Specific Encoding of Selenocysteine
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G10 G12 K13 S14 T15 R112 R116 T150
Binding residue
(residue number reindexed from 1)		G12 G14 K15 S16 T17 R114 R118 T152
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.164: O-phosphoseryl-tRNA(Sec) kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0043915 L-seryl-tRNA(Sec) kinase activity
Biological Process
GO:0001717 conversion of seryl-tRNAsec to selenocys-tRNAsec
GO:0002098 tRNA wobble uridine modification
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3adc, PDBe:3adc, PDBj:3adc
PDBsum3adc
PubMed20705242
UniProtQ58933|PSTK_METJA L-seryl-tRNA(Sec) kinase (Gene Name=pstK)

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