Structure of PDB 6qrj Chain A Binding Site BS01

Receptor Information
>6qrj Chain A (length=463) Species: 190650 (Caulobacter vibrioides CB15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTPEQLATLSHEFRTPLNGVLGMARLLENTKLTAEQRSYVTALRESGDHL
LSLVNDVLHFARLGAAAIELSLAPVDIEGLLRQVAELMSPRAHEKGIEIA
WAVSSPLPTILADEGRLRQILLNFAGNAVKFTEAGGVLLTASAIDGGRVR
FSVADTGPGVAPDARARIFEAFVQTDGAGLGLAIVSRLSAAMGGAVGVGG
ELGQGAEFWFEAPFATAAAPLRAAPLEGRNVAIASPNAIVRAATARQIEA
AGGRAYAAVDIASALAGAPADAVLLIDAALSGPRGALKPPAGRRSVVLLT
PEQRDRIDRLKAAGFSGYLIKPLRAASLVAQVLQAVEPAHDDRIAGAVAS
GARVLLAEDNPINALLARTLLEREGCIVDRVADGEQAIAAASAGVYDLIL
MDLRMPGLTGIEAARALRAKGVATPIAALTADRRTCLAAGMDDFLVKPLT
QEALRDALKRWTT
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 chain6qrj Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6qrj Hybrid histidine kinase activation by cyclic di-GMP-mediated domain liberation.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		N139 K142 F143 D167 I180 Q186 T187 G199 G201 L202 F228
Binding residue
(residue number reindexed from 1)		N127 K130 F131 D155 I168 Q174 T175 G179 G181 L182 F208
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0000155 phosphorelay sensor kinase activity
GO:0000166 nucleotide binding
GO:0004673 protein histidine kinase activity
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0046872 metal ion binding
Biological Process
GO:0000160 phosphorelay signal transduction system
GO:0007165 signal transduction
GO:0016310 phosphorylation
GO:0018106 peptidyl-histidine phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6qrj, PDBe:6qrj, PDBj:6qrj
PDBsum6qrj
PubMed31882446
UniProtQ9ABT2

[Back to BioLiP]