Structure of PDB 3v3l Chain B Binding Site BS02

Receptor Information
>3v3l Chain B (length=85) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNGEYAWYYEGRNGWWQYDERTSRELEDAFSKGKKNTEMLIAGFLYVADL
ENMVQYRRNEHGRRRKIKRDIIDIPKKGVAGLRLD
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 chain3v3l Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3v3l Recognition of the iso-ADP-ribose moiety in poly(ADP-ribose) by WWE domains suggests a general mechanism for poly(ADP-ribosyl)ation-dependent ubiquitination.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		Y107 R110 W114 Y116 I139 Y144 Q153 R161 R163 K175 G179
Binding residue
(residue number reindexed from 1)		Y9 R12 W16 Y18 I41 Y46 Q55 R63 R65 K77 G81
Annotation score1
Binding affinityMOAD: Kd~370nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3v3l, PDBe:3v3l, PDBj:3v3l
PDBsum3v3l
PubMed22267412
UniProtQ9NTX7|RN146_HUMAN E3 ubiquitin-protein ligase RNF146 (Gene Name=RNF146)

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