Structure of PDB 2ch4 Chain A Binding Site BS01

Receptor Information
>2ch4 Chain A (length=320) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMVPISFVFNRFPRMVRDLAKKMNKEVNFIMRGEDTELDRTFVEEIGE
PLLHLLRNAIDHGIEPKEERIAKGKPPIGTLILSARHEGNNVVIEVEDDG
RGIDKEKIIRKAIEKGLIDESKAATLSDQEILNFLFVPGFSTKEKVSEVS
GRGVGMDVVKNVVESLNGSISIESEKDKGTKVTIRLPLTLAIIQALLVKV
NNLVYAIPIANIDTILSISKEDIQRVQDRDVIVIRGEVIPVYRLWEVLQI
EHKEELEEMEAVIVRVGNRKYGIVVDDLLGQDDIVIKSLGKVFSEVKEFS
GAAILGDGSIALIINVSGIV
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 chain2ch4 Chain A Residue 1672 [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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PDB2ch4 Reconstruction of the Chemotaxis Receptor-Kinase Assembly
Resolution3.5 Å
Binding residue
(original residue number in PDB)		N409 H413 G414 I454 V505 M507
Binding residue
(residue number reindexed from 1)		N58 H62 G63 I103 V154 M156
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N409
Catalytic site (residue number reindexed from 1) N58
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0006935 chemotaxis
GO:0007165 signal transduction
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2ch4, PDBe:2ch4, PDBj:2ch4
PDBsum2ch4
PubMed16622408
UniProtQ56310|CHEA_THEMA Chemotaxis protein CheA (Gene Name=cheA)

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