Structure of PDB 8a6x Chain B Binding Site BS01

Receptor Information
>8a6x Chain B (length=368) Species: 160488,224911 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMINAKLLQLMVEHSNDGIVVAEQEGNESILIYVNPAFERLTGYCADD
ILYQDCRFLQGEDHDQPGIAIIREAIREGRPCCQVLRNYRKDGSLFWNEL
SITPVHNEADQLTYYIGIQRDVTEHQQTQARLQELQSELVHVSRLSAMGE
MASALAHELNQPLAAISNYMKGSRRLLAGSSDPNTPKVESALDRAAEQAL
RAGQIIRRLRDFVARGESEKRVESLSKLIEEAGALGLAGAREQNVQLRFS
LDPGADLVLADRVQIQQVLVNLFRNALEAMAQSQRRELVVTNTPAADDMI
EVEVSDTGSGFQDDVIPNLFQTFFTTKDTGMGVGLSISRSIIEAHGGRMW
AESNASGGATFRFTLPAA
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 chain8a6x Chain B 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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PDB8a6x Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (asymmetrical variant, trigonal form with long c axis)
Resolution2.45 Å
Binding residue
(original residue number in PDB)		N268 N272 A273 A276 D303 F308 T322 T323 K324 G327 M328 G329 G331 L332 F358
Binding residue
(residue number reindexed from 1)		N271 N275 A276 A279 D306 F311 T325 T326 K327 G330 M331 G332 G334 L335 F361
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:8a6x, PDBe:8a6x, PDBj:8a6x
PDBsum8a6x
PubMed
UniProtP23222|FIXL_BRADU Sensor protein FixL (Gene Name=fixL);
Q88JB0

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