Structure of PDB 4r3a Chain B Binding Site BS01

Receptor Information
>4r3a Chain B (length=278) Species: 314225 (Erythrobacter litoralis HTCC2594) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTIADISQDDEPLIYVNRAFEQMTGYSRSSVVGRNCRFLQGEKTDPGAV
ERLAKAIRNCEEVEETIYNYRADGEGFWNHLLMGPLCRYFVGIQVDMGQS
RQLAEVQHRVKNHLAMIVSMIRFDSLSRRVEALQLLYQEMDIATDKIIPL
GAYLGRIASAINHIDGRGAIKVNVQADTVDVPVETAGRIGLLVSEVLTNA
LQHAFSGVVQLRSSVMSGEQLRVTVEDDGRGIPEDCDWPNEGNLGSRIVR
QLVQGLGAELNVTTGTIVNIDIPLSQQK
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 chain4r3a 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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PDB4r3a Full-length structure of a monomeric histidine kinase reveals basis for sensory regulation.
Resolution2.92 Å
Binding residue
(original residue number in PDB)		R175 N250 H254 G286 I287 W293 N298 G300 S301
Binding residue
(residue number reindexed from 1)		R129 N199 H203 G231 I232 W238 N243 G245 S246
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0004673 protein histidine kinase activity
GO:0005524 ATP binding
GO:0009881 photoreceptor activity
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0016310 phosphorylation
GO:0018106 peptidyl-histidine phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4r3a, PDBe:4r3a, PDBj:4r3a
PDBsum4r3a
PubMed25468971
UniProtQ2NB77|LVHK2_ERYLH Blue-light-activated histidine kinase 2 (Gene Name=ELI_04860)

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