Structure of PDB 4j9a Chain C Binding Site BS01

Receptor Information

>4j9a Chain C (length=122) Species: 208964 (Pseudomonas aeruginosa PAO1)

NAKEIVVHALRLLENGDARGWSDLFHPEGVLEYPYPPPGYKTRFEGRETI
WAHMRLFPEYMTIRFTDVQFYETADPDLAIGEFHGDGVLTASGGKLAYDY
IAVWRTRDGQILLYRLFFNPLR

Ligand information

• Ligand ID: DOG
• InChI: InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
• InChIKey: SHIBSTMRCDJXLN-KCZCNTNESA-N
• SMILES:
  CACTVS 3.341: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5
  CACTVS 3.341: C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2C[CH](O)[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5
  ACDLabs 10.04: O=C1OCC(=C1)C5C4(C(O)CC3C(CCC2CC(O)CCC23C)C4(O)CC5)C
  OpenEye OEToolkits 1.5.0: CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
  OpenEye OEToolkits 1.5.0: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
• Formula: C23 H34 O5
• Name: DIGOXIGENIN;
  4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
• ChEMBL: CHEMBL1153
• DrugBank: DB03671
• ZINC: ZINC000003982471
• PDB chain: 4j9a Chain C Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4j9a Computational design of ligand-binding proteins with high affinity and selectivity.
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): Y34 Y41 H54 M55 F66 Y99 Y101 Y115 L117 F119
• Binding residue (residue number reindexed from 1): Y33 Y40 H53 M54 F65 Y98 Y100 Y114 L116 F118
• Annotation score: 1
• Binding affinity: BindingDB: Kd=474nM

External links

• PDB: RCSB:4j9a, PDBe:4j9a, PDBj:4j9a
• PDBsum: 4j9a
• PubMed: 24005320
• UniProt: Q9HYR3|Y3332_PSEAE Uncharacterized PhzA/B-like protein PA3332 (Gene Name=PA3332)