Structure of PDB 4kp4 Chain A Binding Site BS01

Receptor Information
>4kp4 Chain A (length=219) Species: 83333,243274 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADDRTLLMAGVSHDLRTPLTRIRAYAETIYNSLGELDLSTLKELAESINK
DIEECNAIIEQFIDYLRTGQEMPMEMADLNAVLGEVIAAESGYEREIETA
LYPGSIEVKMHPLSIKRAVANMVVNAARYGNGWIKVSSGTEPNRAWFQVE
DDGPGIAPEQRKHLFQPFVRGDSARTISGTGLGLAIVQRIVDNHNGMLEL
GTSERGGLSIRAWLPVPVT
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 chain4kp4 Chain A Residue 1501 [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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PDB4kp4 Visualizing autophosphorylation in histidine kinases.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		H243 N1347 R1350 Y1351 D1373 I1378 R1392 G1393 A1396 G1401 T1402 G1403 L1404 G1405 L1406 L1430
Binding residue
(residue number reindexed from 1)		H13 N125 R128 Y129 D151 I156 R170 G171 A174 G179 T180 G181 L182 G183 L184 L208
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=5.17,Kd=6.8uM
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
View graph for
Biological Process
External links
PDB RCSB:4kp4, PDBe:4kp4, PDBj:4kp4
PDBsum4kp4
PubMed24500224
UniProtP0AEJ4|ENVZ_ECOLI Sensor histidine kinase EnvZ (Gene Name=envZ);
Q9WZV7

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