Structure of PDB 9b0e Chain B Binding Site BS01

Receptor Information
>9b0e Chain B (length=821) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVDSRIPTLIRNGLQTKKRSFFVVVGDHAKEAIVHLYYIMSSMDVRQNKS
VLWAYKKPFELFISLNDIRYCYYKETDKILGNTYGMCILQDFEAITPNIL
ARTIETVEGGGLVVLLLKGMTSLKQLYTMTMDVHARYRTEAHDDVIARFN
ERFLLSLGSCESCLVIDDELNVLPISGGKGVKPLPPPDEDEELSPAAKEL
KKIKDELEDTQPIGSLIKLARTVDQAKALLTFVDAIAEKTLRNTVTLTAA
RGRGKSAAMGVAIAAAVAYGYSNIFITSPSPENLKTLFEFVFKGFDALDY
KDHADYTIIQSTNPEFNKAIVRVNIHRNHRQTIQYIRPQDAHVLGQAELV
VIDEAAAIPLPLVKKLMGPYLVFMASTISGYEGTGRSLSLKLIKQLREQS
RSLKEITLSEPIRYAQGDNVEKWLNTLLCLDPDPSQCELLHVNRDTLFSF
HPVSEKFLQQMVALYVASHYKNSPNDLQLMSDAPAHELFVLTGPIQEGRL
PEPLCVIQVSLEGKISKQSILKSLSRGQQPAGDLIPWLVSQQFQDDEFAS
LSGARIVRIATNPDYMSMGYGSKALQLLVDYYEGKFADIKVRDMHELPPL
FSKLSERRPEKLDYVGVSYGLTQQLHKFWKRAQFVPVYLRQTANDLTGEH
TCVMIRPLQDGNDPSWLGAFAADFHKRFLSLLSYKFREFPSILALTIEES
ANAGAMLDPSNAPTELTKAELDQLFTPFDHKRLESYANGLLDYHVVLDLM
PTIAQLYFTGRLREAVKLSGLQQAILLALGLQRKDIDTLATELNLPGSQV
LAIFMKIMRKVTQHFGALVSG
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 chain9b0e Chain B 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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PDB9b0e Molecular Basis for RNA Cytidine Acetylation by NAT10.
Resolution3.19 Å
Binding residue
(original residue number in PDB)		G117 L255 R257 Q261 G288 G290 K291 S292 A293 F326 I478
Binding residue
(residue number reindexed from 1)		G81 L219 R221 Q225 G252 G254 K255 S256 A257 F290 I412
Annotation score5
External links