Structure of PDB 3mwk Chain B Binding Site BS01

Receptor Information

>3mwk Chain B (length=207) Species: 262724 (Thermus thermophilus HB27)

MEFKDFPLKPEILEALHGRGLTTPTPIEAAALPLALEGKDLIGQARTGTG
KTLAFALPIAERLAPSQERGRKPRALVLTPTRELALQVASELTAVAPHLK
VVAVYGGTGYGKQKEALLRGADAVVATPGRALDYLRQGVLDLSRVEVAVL
DEADEMLSMGFEEEVEALLSATPPSRQTLLFSATLPSWAKRLAERYMKNP
VLINVIK

Ligand information

• Ligand ID: 8OP
• InChI: InChI=1S/C10H14N5O8P/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
• InChIKey: JPZDUYBDBSYCDZ-UUOKFMHZSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
  CACTVS 3.370: Nc1ncnc2N([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C(=O)Nc12
  CACTVS 3.370: Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)Nc12
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)N(C(=O)N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(O)OCC3OC(N2C(=O)Nc1c(ncnc12)N)C(O)C3O
• Formula: C10 H14 N5 O8 P
• Name: [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
• PDB chain: 3mwk Chain B Residue 209

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3mwk Changing nucleotide specificity of the DEAD-box helicase Hera abrogates communication between the Q-motif and the P-loop.
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): F3 L21 T23 E28 G48 G50 T52 L53 E91
• Binding residue (residue number reindexed from 1): F3 L21 T23 E28 G48 G50 T52 L53 E91
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003676 nucleic acid binding
• GO:0003724 RNA helicase activity
• GO:0005524 ATP binding

External links

• PDB: RCSB:3mwk, PDBe:3mwk, PDBj:3mwk
• PDBsum: 3mwk
• PubMed: 21391900
• UniProt: Q72GF3