Structure of PDB 4c3k Chain E Binding Site BS02

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 E Residue 1112 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		I7 G35 F36 G37 R38 K58 I86 G87 K90 F92
Binding residue
(residue number reindexed from 1)		I7 G35 F36 G37 R38 K43 I71 G72 K75 F77
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

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

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