Structure of PDB 8a6x Chain A Binding Site BS01

Receptor Information
>8a6x Chain A (length=364) Species: 160488,224911 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMINAKLLQLMVEHSNDGIVVAEQEGNESILIYVNPAFERLTGYCADDIL
YQDCRFLQGEDHDQPGIAIIREAIREGRPCCQVLRNYRKDGSLFWNELSI
TPVHNEADQLTYYIGIQRDVTEHQQTQARLQELQSELVHVSRLSAMGEMA
SALAHELNQPLAAISNYMKGSRRLLAGSSDPNTPKVESALDRAAEQALRA
GQIIRRLRDFVARGESEKRVESLSKLIEEAGALGLAGAREQNVQLRFSLD
PGADLVLADRVQIQQVLVNLFRNALEAMAQSQRRELVVTNTPAADDMIEV
EVSDTGSGFQDDVIPNLFQTFFTTKDTGMGVGLSISRSIIEAHGGRMWAE
SNASGGATFRFTLP
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 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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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 A276 D303 L316 T322 T323 K324 G327 M328 G329 V330 G331 L332 A356 F358
Binding residue
(residue number reindexed from 1)		N269 N273 A277 D304 L317 T323 T324 K325 G328 M329 G330 V331 G332 L333 A357 F359
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
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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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