Structure of PDB 2yye Chain A Binding Site BS06

Receptor Information
>2yye Chain A (length=339) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGIMVELLKLVRSSGCAAKVGPGDLQEILKGFNIYTDESTLVSIGDDAGV
YEHNGIIWVYTVDIITPVVNDPYLWGAISTANALSDVYAMGGIPVNALAI
SCFNNCELDIEIFREVIRGALDKLREAKTVLLGGHTIDDKEPKFGLSVAG
ICPEGKYITQSGAQVGQLLILTKPIGTGILIKGLKEGILKEEDINEAIEN
MLALNDKARNLMLSLDATACTDVTGFGLLGHAWNICKNSNIGARIFFEKV
PYYQLSENLVKKKIYPKGAIENLNFVKNYLKSNLDNWKLILLSDPVTSGG
LLFTINKEKLEKIDETAKELEVNYWIIGETIAENVLEVL
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain2yye Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yye Structure of selenophosphate synthetase essential for selenium incorporation into proteins and RNAs
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G130 G131 H132 T133
Binding residue
(residue number reindexed from 1)		G133 G134 H135 T136
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.9.3: selenide, water dikinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004756 selenide, water dikinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0016260 selenocysteine biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2yye, PDBe:2yye, PDBj:2yye
PDBsum2yye
PubMed18773910
UniProtO67139|SELD_AQUAE Selenide, water dikinase (Gene Name=selD)

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