Structure of PDB 4qpl Chain A Binding Site BS01

Receptor Information
>4qpl Chain A (length=153) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTVPECAICLQTCVHPVSLPCKHVFCYLCVKGASWLGKRCALCRQEIPE
DFLDKPTLLSPEELKAASRGNGEYAWYYEGRNGWWQYDERTSRELEDAFS
KGKKNTEMLIAGFLYVADLENMVQYRRNEHGRRRKIKRDIIDIPKKGVAG
LRL
Ligand information
Ligand IDV3L
InChIInChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(9(22)6(32-14)2-31-36(27,28)29)34-15-10(23)8(21)5(33-15)1-30-35(24,25)26/h3-6,8-11,14-15,21-23H,1-2H2,(H2,16,17,18)(H2,24,25,26)(H2,27,28,29)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKeyBHIWBSNWEZIHHL-KEOHHSTQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O[C@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OC4C(C(C(O4)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC4OC(n1c2ncnc(N)c2nc1)C(OC3OC(C(O)C3O)COP(=O)(O)O)C4O
FormulaC15 H23 N5 O14 P2
Name2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)
ChEMBL
DrugBank
ZINCZINC000098209518
PDB chain4qpl Chain A Residue 201 [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]
PDB4qpl Allosteric activation of the RNF146 ubiquitin ligase by a poly(ADP-ribosyl)ation signal.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K61 Y107 G109 R110 W114 Y116 I139 Y144 Q153 R161 R163 K175 G179
Binding residue
(residue number reindexed from 1)		K32 Y78 G80 R81 W85 Y87 I110 Y115 Q124 R132 R134 K146 G150
Annotation score1
Binding affinityMOAD: Kd=39nM
PDBbind-CN: -logKd/Ki=7.41,Kd=39nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0061630 ubiquitin protein ligase activity
GO:0072572 poly-ADP-D-ribose binding
Biological Process
GO:0016055 Wnt signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4qpl, PDBe:4qpl, PDBj:4qpl
PDBsum4qpl
PubMed25327252
UniProtQ9CZW6|RN146_MOUSE E3 ubiquitin-protein ligase RNF146 (Gene Name=Rnf146)

[Back to BioLiP]