Structure of PDB 5irm Chain C Binding Site BS01

Receptor Information
>5irm Chain C (length=770) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFEAAACKKYMSKLRTIVAAQSRFLENLCLEDIYTENTLEVRTEVGSPAA
LGLEELFSPNGHLNEDADTVLVVGEAGSGKSTLLQQVHLLWATGQDFQEF
LFVFPFSCRQLQCVARPLSVMTLLFEHCCWPDVGQQDVFQFLLDHPDRIL
LTFDGFDEFKFKFTDHERHCSPTDPTSVQTLLFNLLQGNLLKNARKVLTS
RPDAVSAFLRKYVRTEFNLKGFSEEGIELYLRKCHREPGVADRLIHLLQT
TSALHGLCHLPVFSWMVSKCHQELLLQDGGSPKTTTDMYLLILQHFLRHA
GPSLLQGRLPTLLRLGQLALWGLGMCCYVFSAQQLQAAQVDPDDISLGFL
VQAQGVVPGSTAPLEFLHITFQCFLAAFYLVLSTDVPTASLRYLFNCEST
VAALLQKTEPHNLQITAAFLAGLLSREHRDLLAACQASERSLLRRRACAR
WCLARSLHKHFRSIAMPGFLWLIRSLYEMQEERLAQEAVRGLNVEHLKLT
FCGVGPAECAALAFVLRHLRRPVALQLDHNSVGDIGVEQLLPCLGACKAL
YLRDNNISDRGICKLIEHALHCEQLQKLALFNNKLTDGCAHSVAQLLACK
QNFLALRLGNNHITAEGAQVLAEGLRDNSSLQFLGFWGNKVGDKGAQALA
EALSDHQSLKWLSLVGNNIGSVGAQALASMLEKNVALEELCLEENHLQDA
GVCSLAEGLKRNSSLKVLKLSNNCITFVGAEALLQALASNDTILEVWLRG
NPFSPEEMEALSHRDSRLLL
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 chain5irm Chain C 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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PDB5irm Crystal structure of NOD2 and its implications in human disease.
Resolution3.31 Å
Binding residue
(original residue number in PDB)		Y232 T233 G282 G284 K285 S286 T287 F427 Y435 P466
Binding residue
(residue number reindexed from 1)		Y34 T35 G77 G79 K80 S81 T82 F222 Y230 P261
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5irm, PDBe:5irm, PDBj:5irm
PDBsum5irm
PubMed27283905
UniProtG1T469|NOD2_RABIT Nucleotide-binding oligomerization domain-containing protein 2 (Gene Name=NOD2)

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