Structure of PDB 1tqm Chain A Binding Site BS01

Receptor Information
>1tqm Chain A (length=269) Species: 224325 (Archaeoglobus fulgidus DSM 4304) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNIAELYGKMGKHSWRIMDAIFKNLWDYEYVPLQLISSHARIGEEKARNI
LKYLSDLRVVQNRQKDYEGSTFTFIGLSLYSLHRLVRSGKVDAIGKLMGE
GKESAVFNCYSEKFGECVVKFHKVKVKEHFSVLAIRSARNEFRALQKLQG
LAVPKVYAWEGNAVLMELIDAKELYRVRVENPDEVLDMILEEVAKFYHRG
IVHGDLSQYNVLVSEEGIWIIDFPQSVEVGEEGWREILERDVRNIITYFS
RTYRTEKDINSAIDRILQE
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 chain1tqm Chain A Residue 283 [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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PDB1tqm Crystal Structure of A. fulgidus Rio2 Defines a New Family of Serine Protein Kinases
Resolution1.99 Å
Binding residue
(original residue number in PDB)		M98 S104 K120 M179 I182 E186 N223 I234 D235
Binding residue
(residue number reindexed from 1)		M98 S104 K120 M166 I169 E173 N210 I221 D222
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0046872 metal ion binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0030490 maturation of SSU-rRNA
Cellular Component
GO:0005829 cytosol
GO:0030688 preribosome, small subunit precursor

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1tqm, PDBe:1tqm, PDBj:1tqm
PDBsum1tqm
PubMed15341724
UniProtO30245|RIO2_ARCFU RIO-type serine/threonine-protein kinase Rio2 (Gene Name=rio2)

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