Structure of PDB 6n0t Chain A Binding Site BS02

Receptor Information
>6n0t Chain A (length=383) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYKASTDYAKDAEGLTAPYVSQDPQETAALVRALDDAAKKGFSVKKTRY
AVASSPTGAEVDSWRFNDWDYKKPDLPTYARGLFTTRTQHGVPEIAVRGY
DKFFNIDETRDTAWSAIRERTKGPYELTLMENGCIIFISGLEDGTLLVCS
KHSTGDLSHSSAGEKHLEAQLERIGKTKEELARELRKRNATAVAELCDDS
FEEHILAYGPDKAGLYLHGINLNIPEFITYPSPLVQKFAEDWGFRKTGLI
IIDNIDDVKAFLEEVAETGAHDGRDVEGFVIRCKKSTNPGVGPYHDWFFK
YKFEEPYLMYRQWRECTKALISGKQPKIKKHVKITEEYLLYARKRLAADP
KLAKLYNQNHGIIKLRNDFLEYKNMKGTDAANL
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 chain6n0t Chain A Residue 502 [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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PDB6n0t Structure and two-metal mechanism of fungal tRNA ligase.
Resolution2.511 Å
Binding residue
(original residue number in PDB)		R99 K120 F121 T146 M148 E149 I153 K169 E218 H241 V303 R305 K323 K325
Binding residue
(residue number reindexed from 1)		R81 K102 F103 T128 M130 E131 I135 K151 E195 H218 V280 R282 K300 K302
Annotation score4
Enzymatic activity
Enzyme Commision number 6.5.1.3: RNA ligase (ATP).
External links