Structure of PDB 8a3u Chain A Binding Site BS01

Receptor Information
>8a3u Chain A (length=364) Species: 160488,224911 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMINAKLLQLMVEHSNDGIVVAEQEGNESILIYVNPAFERLTGYCADDI
LYQDCRFLQGEDHDQPGIAIIREAIREGRPCCQVLRNYRKDGSLFWNELS
ITPVHNEADQLTYYIGIQRDVTEHQQTQARLQELQSELVHVSRLSAMGEM
ASALAHELNQPLAAISNYMKGSRRLLAGSSDPNTPKVESALDRAAEQALR
AGQIIRRLRDFVARGESEKRVESLSKLIEEAGALGLAGAREQNVQLRFSL
DPGADLVLADRVQIQQVLVNLFRNALEAMAQSQRRELVVTNTPAADDMIE
VEVSDTGSGFQDDVIPNLFQTFFTTKDTGMGVGLSISRSIIEAHGGRMWA
ESNASGGATFRFTL
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 chain8a3u Chain A Residue 401 [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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PDB8a3u Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (symmetrical variant, trigonal form with short c-axis)
Resolution2.33 Å
Binding residue
(original residue number in PDB)		N272 G307 F308 T322 T323 K324 M328 G329 V330 G331 L332 A356
Binding residue
(residue number reindexed from 1)		N274 G309 F310 T324 T325 K326 M330 G331 V332 G333 L334 A358
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0000155 phosphorelay sensor kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0007165 signal transduction
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8a3u, PDBe:8a3u, PDBj:8a3u
PDBsum8a3u
PubMed
UniProtP23222|FIXL_BRADU Sensor protein FixL (Gene Name=fixL);
Q88JB0

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