Structure of PDB 1rzy Chain A Binding Site BS01

Receptor Information
>1rzy Chain A (length=114) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGGDTIFGKIIRKEIPAKIIFEDDQCLAFHDISPQAPTHFLVIPKKHISQ
ISAAEDADESLLGHLMIVGKKCAADLGLKKGYRMVVNEGSDGGQSVYHVH
LHVLGGRQMNWPPG
Ligand information
Ligand ID5AS
InChIInChI=1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKeyONCSLXAPOGUODU-WOUKDFQISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCNS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CCN[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.341CCN[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCNS(=O)(=O)OC[C@@H]1[C@H]([C@H](C(O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04O=S(=O)(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)NCC
FormulaC12 H18 N6 O6 S
Name5'-O-(N-ETHYL-SULFAMOYL)ADENOSINE
ChEMBL
DrugBankDB02162
ZINCZINC000016051419
PDB chain1rzy Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rzy Biochemical, crystallographic, and mutagenic characterization of hint, the AMP-lysine hydrolase, with novel substrates and inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I22 F41 D43 I44 N99 G105 Q106 S107 H112 H114
Binding residue
(residue number reindexed from 1)		I10 F29 D31 I32 N87 G93 Q94 S95 H100 H102
Annotation score3
Binding affinityMOAD: Ki=1.25uM
Enzymatic activity
Enzyme Commision number 3.4.22.-
3.9.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0008234 cysteine-type peptidase activity
GO:0016787 hydrolase activity
GO:0016929 deSUMOylase activity
GO:0043530 adenosine 5'-monophosphoramidase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006508 proteolysis
GO:0006915 apoptotic process
GO:0009154 purine ribonucleotide catabolic process
GO:0016926 protein desumoylation
GO:0072332 intrinsic apoptotic signaling pathway by p53 class mediator
Cellular Component
GO:0000118 histone deacetylase complex
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rzy, PDBe:1rzy, PDBj:1rzy
PDBsum1rzy
PubMed14982931
UniProtP80912|HINT1_RABIT Adenosine 5'-monophosphoramidase HINT1 (Gene Name=HINT1)

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