Structure of PDB 3hfw Chain A Binding Site BS01

Receptor Information
>3hfw Chain A (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKYVAAMVLSAAGDALGYYNGKWEFLQDGEKIHRQLAQLGGLDALDVGR
WRVSDDTVMHLATAEALVEAGKAPKLTQLYYLLAKHYQDCMEDMDGRAPG
GASVHNAMQLKPGKPNGWRIPFNSHEGGCGAAMRAMCIGLRFPHHSQLDT
LIQVSIESGRMTHHHPTGYLGALASALFTAYAVNSRPPLQWGKGLMELLP
EAKKYIVQSGYFVEENLQHWSYFQTKWENYLKLRGILDGESAPTFPESFG
VKERDQFYTSLSYSGWGGSSGHDAPMIAYDAVLAAGDSWKELAHRAFFHG
GDSDSTAAIAGCWWGVMYGFKGVSPSNYEKLEYRNRLEETARALYSLGSK
EDTVISL
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 chain3hfw Chain A Residue 358 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3hfw Crystal Structure of human ADP-ribosylhydrolase 1
Resolution1.92 Å
Binding residue
(original residue number in PDB)		G100 G101 A102 S103 H125 G127 G128 G130 H163 Y263 S264 S269 S270
Binding residue
(residue number reindexed from 1)		G100 G101 A102 S103 H125 G127 G128 G130 H163 Y263 S264 S269 S270
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.2.19: [protein ADP-ribosylarginine] hydrolase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003875 ADP-ribosylarginine hydrolase activity
GO:0005515 protein binding
GO:0016787 hydrolase activity
GO:0016799 hydrolase activity, hydrolyzing N-glycosyl compounds
GO:0030955 potassium ion binding
GO:0046872 metal ion binding
Biological Process
GO:0036211 protein modification process
GO:0051725 protein de-ADP-ribosylation
Cellular Component
GO:0005615 extracellular space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hfw, PDBe:3hfw, PDBj:3hfw
PDBsum3hfw
PubMed
UniProtP54922|ADPRH_HUMAN ADP-ribosylhydrolase ARH1 (Gene Name=ADPRH)

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