Structure of PDB 3ty5 Chain B Binding Site BS01

Receptor Information
>3ty5 Chain B (length=381) Species: 203119 (Acetivibrio thermocellus ATCC 27405) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRFAADPHWLIYLPPTMSPCETSKKEGMLEHPIEAFEYFRTRGVGKVVCG
QKHMGSRAVVIVCKDSQVAEKRFGVLDGTAGICYTRTGRHFFDDMQLEAE
LIDRVRKVLDKSGFWGDFNTDWVCLDCELMPWSAKAQKEQYSAVGISGRV
VLDEAVKLLKQASLNKTVSSGKNADINELLQRFTERSEMMQKYVEAYRKY
CWPVNSIDDLKLAPFHILATEGKVHSDKNHIWHMDTIAKYCTQDDSLIMA
TNHILVDVTDAESVDKGIKWWEDLTASGGEGMVVKPYDFIVKNGRELLQP
AVKCRGREYLRIIYGPEYTMDENIERLRNRAVGKKRSLALREFSLGMEAL
ERFVRNEPLYRVHECVFGVLALESEPVDPRL
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 chain3ty5 Chain B Residue 1001 [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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PDB3ty5 The adenylyltransferase domain of bacterial Pnkp defines a unique RNA ligase family.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		T495 M496 K531 R536 R565 E607 F704 V772 K774 K792
Binding residue
(residue number reindexed from 1)		T16 M17 K52 R57 R86 E128 F215 V283 K285 K303
Annotation score4
Enzymatic activity
Enzyme Commision number 6.5.1.3: RNA ligase (ATP).
External links