Structure of PDB 5uxf Chain A Binding Site BS01

Receptor Information

>5uxf Chain A (length=316) Species: 10090 (Mus musculus)

FQGMSSKQHCVKLNDGHLIPALGFGTYKPKEVPKSKSLEAACLALDVGYR
HVDTAYAYQVEEEIGQAIQSAIAAGVVKREDLFVTTKLWCTCFRPELVKP
ALEKSLKKLQLDYVDLYIMHYPVPMKSGDNDFPVNEQGKSLLDTVDFCDT
WERLEECKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHLYL
NQRKLLDYCESKDIVLVAYGALGTSPVLLNDPVLCDVAKKNKRSPALIAL
RYLIQRGIVPLAQSFKENEMRENLQVFGFQLSPEDMKTLDGLNKNFRYLP
AEFLVDHPEYPFVEEY

Ligand information

• Ligand ID: 2BA
• InChI: InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
• InChIKey: PDXMFTWFFKBFIN-XPWFQUROSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6ncnc7N)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3O)n6cnc7c(N)ncnc67
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H](CO[P@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6ncnc7N)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P@](O)(=O)O[C@H]4[C@H]3O)n6cnc7c(N)ncnc67
  ACDLabs 10.04: O=P5(OCC7OC(n1c2ncnc(N)c2nc1)C(O)C7OP(=O)(O)OCC6OC(n3c4ncnc(N)c4nc3)C(O)C6O5)O
• Formula: C20 H24 N10 O12 P2
• Name: (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide;
  bis-(3',5')-cyclic-dimeric-Adenosine-monophosphate
• ChEMBL: CHEMBL1229884
• ZINC: ZINC000058661162
• PDB chain: 5uxf Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5uxf Sensing of Bacterial Cyclic Dinucleotides by the Oxidoreductase RECON Promotes NF-kappa B Activation and Shapes a Proinflammatory Antibacterial State.
• Resolution: 1.501 Å
• Binding residue (original residue number in PDB): Y24 G217 L219 T221 A253 Q270 S271 E276 N280 L306
• Binding residue (residue number reindexed from 1): Y27 G220 L222 T224 A246 Q263 S264 E269 N273 L299
• Annotation score: 1
• Binding affinity: MOAD: Kd=87nM
  PDBbind-CN: -logKd/Ki=7.06,Kd=87nM

Enzymatic activity

• Catalytic site (original residue number in PDB): D50 Y55 K84 H117
• Catalytic site (residue number reindexed from 1): D53 Y58 K87 H120
• Enzyme Commision number: 1.1.1.-

Gene Ontology

Molecular Function

• GO:0004033 aldo-keto reductase (NADPH) activity
• GO:0016491 oxidoreductase activity

Biological Process

• GO:0006805 xenobiotic metabolic process

External links

• PDB: RCSB:5uxf, PDBe:5uxf, PDBj:5uxf
• PDBsum: 5uxf
• PubMed: 28329705
• UniProt: Q8VC28|AK1CD_MOUSE Aldo-keto reductase family 1 member C13 (Gene Name=Akr1c13)