Structure of PDB 9b0i Chain A Binding Site BS01

Receptor Information
>9b0i Chain A (length=814) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVDSRIPTLIRNGLQTKKRSFFVVVGDHAKEAIVHLYYIMSSMDVRQNK
SVLWAYKKEPFELFISLNDIRYCYYKETDKILGNTYGMCILQDFEAITPN
ILARTIETVEGGGLVVLLLKGMTSLKQLYTMTMDVHARYRTEAHDDVIAR
FNERFLLSLGSCESCLVIDDELNVLPISGGKGVKPLPPPDEDEELSPAAK
ELKKIKDELEDTQPIGSLIKLARTVDQAKALLTFVDAIAEKTLRNTVTLT
AARGRGKSAAMGVAIAAAVAYGYSNIFITSPSPENLKTLFEFVFKGFDAL
DYKDHADYTIIQSTNPEFNKAIVRVNIHRNHRQTIQYIRPQDAHVLGQAE
LVVIDEAAAIPLPLVKKLMGPYLVFMASTISGYEGTGRSLSLKLIKQLRE
QSRSLKEITLSEPIRYAQGDNVEKWLNTLLCLDPDPSQCELLHVNRDTLF
SFHPVSEKFLQQMVALYVASHYKNSPNDLQLMSDAPAHELFVLTGPIQEG
RLPEPLCVIQVSLEGKISKQSILKSLSRGQQPAGDLIPWLVSQQFQDDEF
ASLSGARIVRIATNPDYMSMGYGSKALQLLVDYYEGKFALPPLFSKLSER
RPEKLDYVGVSYGLTQQLHKFWKRAQFVPVYLRQTANDLTGEHTCVMIRP
LQDGNDPSWLGAFAADFHKRFLSLLSYKFREFPSILALTIEESANAGAML
DPSNAPTELTKAELDQLFTPFDHKRLESYANGLLDYHVVLDLMPTIAQLY
FTGRLREAVKLSGLQQAILLALGLQRKDIDTLATELNLPGSQVLAIFMKI
MRKVTQHFGALVSG
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 chain9b0i 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]
PDB9b0i Molecular Basis for RNA Cytidine Acetylation by NAT10.
Resolution3.02 Å
Binding residue
(original residue number in PDB)		G117 L255 R257 Q261 G290 K291 S292 F326
Binding residue
(residue number reindexed from 1)		G83 L221 R223 Q227 G256 K257 S258 F292
Annotation score5
External links