Structure of PDB 4zki Chain B Binding Site BS01

Receptor Information
>4zki Chain B (length=209) Species: 644042 (Lactiplantibacillus plantarum JDM1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFVSNVSHELRTPLTSLRSYIEALSDGAWKDPEVAPGFLKVTQEETDRMI
RMINELLSRVDMELVNINEMFNYVLDRFDMILKKDKYYTIKREFTKRDLW
VEIDTDKFTQVLDNIMNNAIKYSPDGGVVTCRLLETHNQVIISISDQGLG
IPRADLGHVFDRFFRVDKQGGTGLGLAISKEVVQMLGGRIWVDSVEGKGS
TFYISLPYE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4zki Chain B Residue 701 [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]
PDB4zki Conformational dynamics of the essential sensor histidine kinase WalK
Resolution3.401 Å
Binding residue
(original residue number in PDB)		N514 K517 Y518 D542 G546 I547 R561 V562 G571 G572 T573 G574 L575 G576 L577 S601 F603
Binding residue
(residue number reindexed from 1)		N118 K121 Y122 D146 G150 I151 R165 V166 G170 G171 T172 G173 L174 G175 L176 S200 F202
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=2.92,Kd=1195uM
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:0004721 phosphoprotein phosphatase activity
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0000160 phosphorelay signal transduction system
GO:0007165 signal transduction
GO:0016036 cellular response to phosphate starvation
GO:0016310 phosphorylation
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4zki, PDBe:4zki, PDBj:4zki
PDBsum4zki
PubMed28994408
UniProtA0A0M3KKX3

[Back to BioLiP]