Structure of PDB 5irm Chain A Binding Site BS01

Receptor Information
>5irm Chain A (length=767) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFEAAACKKYMSKLRTIVAAQSRFLSTLCLEDIYTENTLEVRTPAALGLE
ELFSPNGHLNEDADTVLVVGEAGSGKSTLLQQVHLLWATGQDFQEFLFVF
PFSCRQLQCVARPLSVMTLLFEHCCWPDVGQQDVFQFLLDHPDRILLTFD
GFDEFKFKFTDHERHCSPTDPTSVQTLLFNLLQGNLLKNARKVLTSRPDA
VSAFLRKYVRTEFNLKGFSEEGIELYLRKCHREPGVADRLIHLLQTTSAL
HGLCHLPVFSWMVSKCHQELLLQDGGSPKTTTDMYLLILQHFLRHALGPS
LLQGRLPTLLRLGQLALWGLGMCCYVFSAQQLQAAQVDPDDISLGFLVQA
QGVVPGSTAPLEFLHITFQCFLAAFYLVLSTDVPTASLRYLFNCESTVAA
LLQKTEPHNLQITAAFLAGLLSREHRDLLAACQASERSLLRRRACARWCL
ARSLHKHFRSIAMPGFLWLIRSLYEMQEERLAQEAVRGLNVEHLKLTFCG
VGPAECAALAFVLRHLRRPVALQLDHNSVGDIGVEQLLPCLGACKALYLR
DNNISDRGICKLIEHALHCEQLQKLALFNNKLTDGCAHSVAQLLACKQNF
LALRLGNNHITAEGAQVLAEGLRDNSSLQFLGFWGNKVGDKGAQALAEAL
SDHQSLKWLSLVGNNIGSVGAQALASMLEKNVALEELCLEENHLQDAGVC
SLAEGLKRNSSLKVLKLSNNCITFVGAEALLQALASNDTILEVWLRGNPF
SPEEMEALSHRDSRLLL
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 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5irm Crystal structure of NOD2 and its implications in human disease.
Resolution3.31 Å
Binding residue
(original residue number in PDB)		T219 Y232 T233 G282 G284 K285 S286 T287 F427 Y435 P466 V467 H583
Binding residue
(residue number reindexed from 1)		T27 Y34 T35 G73 G75 K76 S77 T78 F218 Y226 P257 V258 H365
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)

[Back to BioLiP]