Structure of PDB 9cc8 Chain B Binding Site BS01

Receptor Information
>9cc8 Chain B (length=838) Species: 4100 (Nicotiana benthamiana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGSAKGELENLLKEVQHLKGFLDDAAKLPSDSEQWKVLVEEIQKTVHTAE
DAVDKFVVQAKLHKEKNKMARILDVGHLATVRNLAAEVKGIHDQVKELRL
NNQALQARPTLELPQQGPALEDDEVVGFDEEANKVINRLVKESKDLDIIP
VVGMPGLGKTTLARKIYKDPKLSYEFFGVHWVYVGQSYKIKDVFLNILKF
FTRRTEDYQHEDVDALAKVIAGFINKGGRCLICLDDVWETKVIDYVKTIF
PENEKGHRVMMTTRNKVLATYANSDPHDLKFLTPKESFELLVKRVFGKKP
CPKDLVGHGESIAGKCGGVPLAVVVIAGALRGRPNTSDWIRVERNVVQHL
YTNSEESCLKFVEMSYDHLPQEVQTCFLYCGVFPRGFDIPSWKVIRLWIA
EGLIKPQESYTLEEIAEFYLNDLVNRNLVILQQKRSDGQIKTCRLHVMLH
QFCKKEASNKWLFQEVSLTPDQAIDPNKSRRLCIQPSNLKDFLSKKPSAE
HVRSFYCFSSKEKQIRGLTPNDIKLIHKAFPLVRVLDVESLKFLFSKDFN
QLFHLRYIAISGDFNAIPLTFGKFWNLQTLILNTSTSESTLDVKADIWNM
LQLRHLHTNIPAKLQPPTATTSGKASCLQTLCMVAPESCEKEVLAKACHL
KKLSIRGQMAAFLGAYKGGINNLVELKCLEQLKLLNDVLYMNKAPHLPQT
FSQLVRTVKKLTLTNTRFAWSEADKLGQLESLEILKFKENAFAGDSWKPK
MGFSALRVLWIERAEFETWEASEINFPVLRNLVLMSCDKLETVPFELANL
SDLYEMRLENTSKAVKSAKAILESKTDKNIKFNLTIFP
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain9cc8 Chain B Residue 901 [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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PDB9cc8 Activation of the helper NRC4 immune receptor forms a hexameric resistosome.
Resolution2.66 Å
Binding residue
(original residue number in PDB)		L151 V157 F159 G187 G189 K190 T191 T192 R295 L321 R325 P351
Binding residue
(residue number reindexed from 1)		L120 V126 F128 G156 G158 K159 T160 T161 R264 L290 R294 P320
Annotation score4
External links