Structure of PDB 3iuy Chain A Binding Site BS01

Receptor Information

>3iuy Chain A (length=213) Species: 9606 (Homo sapiens)

MTCDDLKSGEKRLIPKPTCRFKDAFQQYPDLLKSIIRVGILKPTPIQSQA
WPIILQGIDLIVVAQTGTGKTLSYLMPGFIHLDNGPGMLVLTPTRELALH
VEAECSKYSYKGLKSICIYGQIEDISKGVDIIIATPGRLNDLQMNNSVNL
RSITYLVIDEADKMLDMEFEPQIRKILLDVRPDRQTVMTSATWPDTVRQL
ALSYLKDPMIVYV

Ligand information

• Ligand ID: AMP
• InChI: InChI=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
• InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
• Formula: C10 H14 N5 O7 P
• Name: ADENOSINE MONOPHOSPHATE
• ChEMBL: CHEMBL752
• DrugBank: DB00131
• ZINC: ZINC000003860156
• PDB chain: 3iuy Chain A Residue 160

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3iuy Comparative Structural Analysis of Human DEAD-Box RNA Helicases.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): I251 Q258 G278 G280 K281 T282 L283 H320 E324
• Binding residue (residue number reindexed from 1): I40 Q47 G67 G69 K70 T71 L72 H100 E104
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.6.4.13: RNA helicase.

Gene Ontology

Molecular Function

• GO:0003676 nucleic acid binding
• GO:0005524 ATP binding

External links

• PDB: RCSB:3iuy, PDBe:3iuy, PDBj:3iuy
• PDBsum: 3iuy
• PubMed: 20941364
• UniProt: Q86TM3|DDX53_HUMAN Probable ATP-dependent RNA helicase DDX53 (Gene Name=DDX53)