Structure of PDB 3ty9 Chain A Binding Site BS01

Receptor Information
>3ty9 Chain A (length=376) Species: 203119 (Acetivibrio thermocellus ATCC 27405) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSRFAADPHWLIYLPPTMSPCETSKKEGMLEHPIEAFEYFRTRGVGKVV
CEQKHMGSRAVVIVCKDSQVAEKRFGVLDGTAGICYTRTGRHFFDDMQLE
AELIDRVRKVLDKSGFWGDFNTDWVCLDCELMPWSAKAQKLLEEQYSAVG
ISGRVVLDEAVKLLKQASLNADINELLQRFTERSEMMQKYVEAYRKYCWP
VNSIDDLKLAPFHILATEGKVHSDKNHIWHMDTIAKYCTQDDSLIMATNH
ILVDVTDAESVDKGIKWWEDLTASGGEGMVVKPYDFIVKNELLQPAVKCR
GREYLRIIYGPEYTMDENIERLRNRAVGKKRSLALREFSLGMEALERFVR
NEPLYRVHECVFGVLALESEPVDPRL
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3ty9 Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ty9 The adenylyltransferase domain of bacterial Pnkp defines a unique RNA ligase family.
Resolution3.12 Å
Binding residue
(original residue number in PDB)		E529 K531 H532 R536 E607 R687 F704 K774 K792
Binding residue
(residue number reindexed from 1)		E52 K54 H55 R59 E130 R195 F212 K282 K298
Annotation score4
Enzymatic activity
Enzyme Commision number 6.5.1.3: RNA ligase (ATP).
External links