Structure of PDB 4c3k Chain E Binding Site BS01

Receptor Information
>4c3k Chain E (length=96) Species: 32046 (Synechococcus elongatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKIEAIIRPFKLDEVKIALVNAGIVGMTVSEVRGFGREFLQKLKLEIVV
EDAQVDTVIDKIVAAARTGEIGDGKIFVSPVDQTIRIRTGEKNADA
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 chain4c3k Chain D Residue 1116 [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]
PDB4c3k Structural Basis and Target-Specific Modulation of Adp Sensing by the Synechococcus Elongatus Pii Signaling Protein.
Resolution3.099 Å
Binding residue
(original residue number in PDB)		G27 M28 T29 V64 R101 R103
Binding residue
(residue number reindexed from 1)		G27 M28 T29 V49 R86 R88
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=4.97,Kd=10.6uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0030234 enzyme regulator activity
GO:0042802 identical protein binding
Biological Process
GO:0006808 regulation of nitrogen utilization
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4c3k, PDBe:4c3k, PDBj:4c3k
PDBsum4c3k
PubMed24519945
UniProtP0A3F4|GLNB_SYNE7 Nitrogen regulatory protein P-II (Gene Name=glnB)

[Back to BioLiP]