Structure of PDB 6hh4 Chain A Binding Site BS03

Receptor Information
>6hh4 Chain A (length=326) Species: 7897 (Latimeria chalumnae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSLAQVRGALCGALLGDCMGAEFEGSDAVELPDVLEFVRLLEKEKKAGTL
FYTDDTAMTRAVIQSLIAKPDFDEVDMAKRFAEEYKKEPTRGYGAGVVQV
FKKLLSPKYSDVFQPAREQFDGKGSYGNGGAMRVASIALAYPNIQDVIKF
ARRSAQLTHASPLGYNGAILQALAVHFALQGELKRDTFLEQLIGEMERIE
GLPFCSRLKKIKEFLASSNVPKADIVDELGHGIAALESVPTAIYSFLHCM
ESDPDIPDLYNNLQRTIIYSISLGGDTDTIATMAGAIAGAYYGMDQVTPS
WKRSCEAIVETEESAVKLYELYCKQL
Ligand information
Ligand IDF2R
InChIInChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1
InChIKeyIWVSYNGKNZFSSA-PTDVUUCPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)NC(=N)NCCCC(C(=O)O)N)O)O)O)O)N
OpenEye OEToolkits 2.0.6[H]/N=C(\NCCC[C@@H](C(=O)O)N)/N[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O)O
CACTVS 3.385N[CH](CCCNC(=N)N[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH](O)[CH]1O)C(O)=O
CACTVS 3.385N[C@@H](CCCNC(=N)N[C@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O)C(O)=O
FormulaC21 H35 N9 O15 P2
NameADP-ribosyl-L-arginine
ChEMBL
DrugBank
ZINCZINC000087493115
PDB chain6hh4 Chain A Residue 403 [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]
PDB6hh4 (ADP-ribosyl)hydrolases: Structural Basis for Differential Substrate Recognition and Inhibition.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		E33 D63 D64 G101 G103 G105 V106 F129 S134 Y135 G136 N137 G138 H168 I260 D303 D305 T306
Binding residue
(residue number reindexed from 1)		E24 D54 D55 G92 G94 G96 V97 F120 S125 Y126 G127 N128 G129 H159 I233 D276 D278 T279
Annotation score3
Enzymatic activity
Enzyme Commision number 3.2.1.143: poly(ADP-ribose) glycohydrolase.
3.2.2.-
3.5.1.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004649 poly(ADP-ribose) glycohydrolase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0006281 DNA repair
GO:0060546 negative regulation of necroptotic process
GO:0140290 peptidyl-serine ADP-deribosylation
Cellular Component
GO:0005634 nucleus
GO:0005694 chromosome
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6hh4, PDBe:6hh4, PDBj:6hh4
PDBsum6hh4
PubMed30472116
UniProtH3BCW1|ADPRS_LATCH ADP-ribosylhydrolase ARH3 (Gene Name=adprs)

[Back to BioLiP]