Structure of PDB 5irl Chain A Binding Site BS01

Receptor Information
>5irl Chain A (length=744) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAAACKKYMSKLRTIVAAQSRFLNLCLEDIYTENTLEVRTAALGLEELFS
DADTVLVVGEAGSGKSTLLQQVHLLWATGQDFQEFLFVFPFSCRQLQCVA
RPLSVMTLLFEHCCWPDVGQQDVFQFLLDHPDRILLTFDGFDEFKFKFTD
HERHCSPTDPTSVQTLLFNLLQGNLLKNARKVLTSRPDAVSAFLRKYVRT
EFNLKGFSEEGIELYLRKCHREPGVADRLIHLLQTTSALHGLCHLPVFSW
MVSKCHQELLLQDGGSPKTTTDMYLLILQHFLRHASLLQGRLPTLLRLGQ
LALWGLGMCCYVFSAQQLQAAQVDPDDISLGFLVQAPLEFLHITFQCFLA
AFYLVLSTDVPTASLRYLFNCSTVAALLQKTEPHNLQITAAFLAGLLSRE
HRDLLAACQASERSLLRRRACARWCLARSLHKHFRSIPAMPGFLWLIRSL
YEMQEERLAQEAVRGLNVEHLKLTFCGVGPAECAALAFVLRHLRRPVALQ
LDHNSVGDIGVEQLLPCLGACKALYLRDNNISDRGICKLIEHALHCEQLQ
KLALFNNKLTDGCAHSVAQLLACKQNFLALRLGNNHITAEGAQVLAEGLR
DNSSLQFLGFWGNKVGDKGAQALAEALSDHQSLKWLSLVGNNIGSVGAQA
LASMLEKNVALEELCLAANHLQDAGVCSLAEGLKRNSSLKVLKLSNNCIT
FVGAEALLQALASNDTILEVWLRGNPFSPEEMEALSHRDSRLLL
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 chain5irl Chain A Residue 1101 [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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PDB5irl Crystal structure of NOD2 and its implications in human disease.
Resolution3.09 Å
Binding residue
(original residue number in PDB)		Y232 T233 G282 G284 K285 S286 T287 Y435 P466 W470 H583
Binding residue
(residue number reindexed from 1)		Y31 T32 G62 G64 K65 S66 T67 Y215 P246 W250 H342
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5irl, PDBe:5irl, PDBj:5irl
PDBsum5irl
PubMed27283905
UniProtG1T469|NOD2_RABIT Nucleotide-binding oligomerization domain-containing protein 2 (Gene Name=NOD2)

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