Structure of PDB 6hh3 Chain A Binding Site BS03

Receptor Information
>6hh3 Chain A (length=329) Species: 7897 (Latimeria chalumnae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMVSLAQVRGALCGALLGDCMGAEFEGSDAVELPDVLEFVRLLEKEKKAG
TLFYTDDTAMTRAVIQSLIAKPDFDEVDMAKRFAEEYKKEPTRGYGAGVV
QVFKKLLSPKYSDVFQPAREQFDGKGSYGNGGAMRVASIALAYPNIQDVI
KFARRSAQLTHASPLGYNGAILQALAVHFALQGELKRDTFLEQLIGEMER
IEGKLPFCSRLKKIKEFLASSNVPKADIVDELGHGIAALESVPTAIYSFL
HCMESDPDIPDLYNNLQRTIIYSISLGGDTDTIATMAGAIAGAYYGMDQV
TPSWKRSCEAIVETEESAVKLYELYCKQL
Ligand information
Ligand IDA1R
InChIInChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1
InChIKeyNDQDTBCXPOIQGT-UHNJQBFTSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OCC1NCC(O)C1O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H](CN4)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CN4)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4NC[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4NC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
FormulaC15 H24 N6 O12 P2
Name5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE
ChEMBLCHEMBL1230692
DrugBank
ZINCZINC000016052290
PDB chain6hh3 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hh3 (ADP-ribosyl)hydrolases: Structural Basis for Differential Substrate Recognition and Inhibition.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		D63 D64 G103 G105 F129 S134 Y135 G136 N137 G138 H168 D303 D305 T306
Binding residue
(residue number reindexed from 1)		D56 D57 G96 G98 F122 S127 Y128 G129 N130 G131 H161 D279 D281 T282
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=6.24,Ki=0.58uM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hh3, PDBe:6hh3, PDBj:6hh3
PDBsum6hh3
PubMed30472116
UniProtH3BCW1|ADPRS_LATCH ADP-ribosylhydrolase ARH3 (Gene Name=adprs)

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