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Novel small molecule FGF23 inhibitors increase serum phosphate and improve skeletal abnormalities in Hyp mice

Zhousheng Xiao, Jiawang Liu, Shih-Hsien Liu, Loukas Petridis, Chun Cai, Li Cao, Guangwei Wang, Ai Lin Chin, Jacob W. Cleveland, Munachi O. Ikedionwu, Jesse D. Carrick, Jeremy C. Smith and Leigh Darryl Quarles
Molecular Pharmacology March 26, 2022, MOLPHARM-AR-2021-000471; DOI: https://doi.org/10.1124/molpharm.121.000471

Data Supplement

  • Supplemental Data -

    Figure S1. The computationally predicted interaction of ZINC13407541 and its two analogs, 13a and 8n, with the N terminal domain of FGF23 (PDB code: 5W21) Q156A mutant shown in (A) 3D structure; in (B) (C) and (D) 2D residue-contacting map for ZINC13407541, 13a, and 8n, respectively.

    Table S1. The raw results of hydrogen-bond analyses on binding poses of ZINC13407541 to the N-terminal domain of FGF23 in the molecular docking.

    Table S2. The raw results of hydrogen-bond analyses on binding poses of 13a to the N-terminal domain of FGF23 in the molecular docking.

    Table S3. The raw results of hydrogen-bond analyses on binding poses of 8n to the N-terminal domain of FGF23 in the molecular docking.

    Table S4. The conservation scores in descending order of the residues shown in Table 1 in the main text.

    Table S5. The computationally estimated free energies of binding (ΔG) with standard errors of ZINC13407541, 13a, and 8n to the N-terminal domain of FGF23 Q156A mutant using AutoDock VinaMPI and KDEEP.  

  • Supplemental PDB 1 -

    Supplemental Auxiliary Production PDB 1.  FGF23.pdb

  • Supplemental PDB 2 -

    Supplemental Auxiliary Production PDB 2.  PDB_5W21.pdb

  • Supplemental PDB 3 -

    Supplemental Auxiliary Production PDB 3.   ZINC13407541/ZINC13407541_Pose_1.pdb


  • Supplemental PDB 4 -

    Supplemental Auxiliary Production PDB 4.  ZINC13407541/ZINC13407541_Pose_2.pdb

  • Supplemental PDB 5 -

    Supplemental Auxiliary Production PDB 5.  ZINC13407541/ZINC13407541_Pose_3.pdb

  • Supplemental PDB 6 -

    Supplemental Auxiliary Production PDB 6.  ZINC13407541/ZINC13407541_Pose_4.pdb

  • Supplemental PDB 7 -

    Supplemental Auxiliary Production PDB 7.  ZINC13407541/ZINC13407541_Pose_5.pdb

  • Supplemental PDB 8 -

    Supplemental Auxiliary Production PDB 8.  ZINC13407541/ZINC13407541_Pose_6.pdb

  • Supplemental PDB 9 -

    Supplemental Auxiliary Production PDB 9.  ZINC13407541/ZINC13407541_Pose_7.pdb

  • Supplemental PDB 10 -

    Supplemental Auxiliary Production PDB 10.  ZINC13407541/ZINC13407541_Pose_8.pdb

  • Supplemental PDB 11 -

    Supplemental Auxiliary Production PDB 11. ZINC13407541/ZINC13407541_Pose_9.pdb

  • Supplemental PDB 12 -

    Supplemental Auxiliary Production PDB 12. ZINC13407541/ZINC13407541_Pose_10.pdb

  • Supplemental PDB 13 -

    Supplemental Auxiliary Production PDB 13.  ZINC13407541/ZINC13407541_Pose_11.pdb

  • Supplemental PDB 14 -

    Supplemental Auxiliary Production PDB 14. ZINC13407541/ZINC13407541_Pose_12.pdb

  • Supplemental PDB 15 -

    Supplemental Auxiliary Production PDB 15. ZINC13407541/ZINC13407541_Pose_13.pdb

  • Supplemental PDB 16 -

    Supplemental Auxiliary Production PDB 16. ZINC13407541/ZINC13407541_Pose_14.pdb

  • Supplemental PDB 17 -

    Supplemental Auxiliary Production PDB 17.  ZINC13407541/ZINC13407541_Pose_15.pdb

  • Supplemental PDB 18 -

    Supplemental Auxiliary Production PDB 18.  ZINC13407541/ZINC13407541_Pose_16.pdb

  • Supplemental PDB 19 -

    Supplemental Auxiliary Production PDB 19. ZINC13407541/ZINC13407541_Pose_17.pdb

  • Supplemental PDB 20 -

    Supplemental Auxiliary Production PDB 20. ZINC13407541/ZINC13407541_Pose_18.pdb

  • Supplemental PDB 21 -

    Supplemental Auxiliary Production PDB 21. ZINC13407541/ZINC13407541_Pose_19.pdb

  • Supplemental PDB 22 -

    Supplemental Auxiliary Production PDB 22. ZINC13407541/ZINC13407541_Pose_20.pdb

  • Supplemental PDB 23 -

    Supplemental Auxiliary Production PDB 23. 13a/13a_Pose_1.pdb

  • Supplemental PDB 24 -

    Supplemental Auxiliary Production PDB 24. 13a/13a_Pose_2.pdb

  • Supplemental PDB 25 -

    Supplemental Auxiliary Production PDB 25. 13a/13a_Pose_3.pdb

  • Supplemental PDB 26 -

    Supplemental Auxiliary Production PDB 26. 13a/13a_Pose_4.pdb

  • Supplemental PDB 27 -

    Supplemental Auxiliary Production PDB 27. 13a/13a_Pose_5.pdb

  • Supplemental PDB 28 -

    Supplemental Auxiliary Production PDB 28. 13a/13a_Pose_6.pdb

  • Supplemental PDB 29 -

    Supplemental Auxiliary Production PDB 29. 13a/13a_Pose_7.pdb

  • Supplemental PDB 30 -

    Supplemental Auxiliary Production PDB 30. 13a/13a_Pose_8.pdb

  • Supplemental PDB 31 -

    Supplemental Auxiliary Production PDB 31. 13a/13a_Pose_9.pdb

  • Supplemental PDB 32 -

    Supplemental Auxiliary Production PDB 32. 13a/13a_Pose_10.pdb

  • Supplemental PDB 33 -

    Supplemental Auxiliary Production PDB 33. 13a/13a_Pose_11.pdb

  • Supplemental PDB 34 -

    Supplemental Auxiliary Production PDB 34. 13a/13a_Pose_12.pdb

  • Supplemental PDB 35 -

    Supplemental Auxiliary Production PDB 35. 13a/13a_Pose_13.pdb

  • Supplemental PDB 36 -

    Supplemental Auxiliary Production PDB 36. 13a/13a_Pose_14.pdb

  • Supplemental PDB 37 -

    Supplemental Auxiliary Production PDB 37. 13a/13a_Pose_15.pdb

  • Supplemental PDB 38 -

    Supplemental Auxiliary Production PDB 38. 13a/13a_Pose_16.pdb

  • Supplemental PDB 39 -

    Supplemental Auxiliary Production PDB 39. 13a/13a_Pose_17.pdb

  • Supplemental PDB 40 -

    Supplemental Auxiliary Production PDB 40. 13a/13a_Pose_18.pdb

  • Supplemental PDB 41 -

    Supplemental Auxiliary Production PDB 41. 13a/13a_Pose_19.pdb

  • Supplemental PDB 42 -

    Supplemental Auxiliary Production PDB 42. 13a/13a_Pose_20.pdb

  • Supplemental PDB 43 -

    Supplemental Auxiliary Production PDB 43. 8n/8n_Pose_1.pdb

  • Supplemental PDB 44 -

    Supplemental Auxiliary Production PDB 44. 8n/8n_Pose_2.pdb

  • Supplemental PDB 45 -

    Supplemental Auxiliary Production PDB 45. 8n/8n_Pose_3.pdb

  • Supplemental PDB 46 -

    Supplemental Auxiliary Production PDB 46. 8n/8n_Pose_4.pdb

  • Supplemental PDB 47 -

    Supplemental Auxiliary Production PDB 47. 8n/8n_Pose_5.pdb

  • Supplemental PDB 48 -

    Supplemental Auxiliary Production PDB 48. 8n/8n_Pose_6.pdb

  • Supplemental PDB 49 -

    Supplemental Auxiliary Production PDB 49.  8n/8n_Pose_7.pdb

  • Supplemental PDB 50 -

    Supplemental Auxiliary Production PDB 50.  8n/8n_Pose_8.pdb

  • Supplemental PDB 51 -

    Supplemental Auxiliary Production PDB 51. 8n/8n_Pose_9.pdb

  • Supplemental PDB 52 -

    Supplemental Auxiliary Production PDB 52. 8n/8n_Pose_10.pdb

  • Supplemental PDB 53 -

    Supplemental Auxiliary Production PDB 53. 8n/8n_Pose_11.pdb

  • Supplemental PDB 54 -

    Supplemental Auxiliary Production PDB 54. 8n/8n_Pose_12.pdb

  • Supplemental PDB 55 -

    Supplemental Auxiliary Production PDB 55. 8n/8n_Pose_13.pdb

  • Supplemental PDB 56 -

    Supplemental Auxiliary Production PDB 56. 8n/8n_Pose_14.pdb

  • Supplemental PDB 57 -

    Supplemental Auxiliary Production PDB 57. 8n/8n_Pose_15.pdb

  • Supplemental PDB 58 -

    Supplemental Auxiliary Production PDB 58. 8n/8n_Pose_16.pdb

  • Supplemental PDB 59 -

    Supplemental Auxiliary Production PDB 59. 8n/8n_Pose_17.pdb

  • Supplemental PDB 60 -

    Supplemental Auxiliary Production PDB 60. 8n/8n_Pose_18.pdb

  • Supplemental PDB 61 -

    Supplemental Auxiliary Production PDB 61. 8n/8n_Pose_19.pdb

  • Supplemental PDB 62 -

    Supplemental Auxiliary Production PDB 62. 8n/8n_Pose_20.pdb

  • Supplemental PDB 63 -

    Supplemental Auxiliary Production PDB 63. Q156A/FGF23_Q156A.pdb

  • Supplemental PDB 64 -

    Supplemental Auxiliary Production PDB 64. Q156A/ZINC13407541_Pose_1.pdb

  • Supplemental PDB 65 -

    Supplemental Auxiliary Production PDB 65. Q156A/13a_Pose_1.pdb

  • Supplemental PDB 66 -

    Supplemental Auxiliary Production PDB 66. Q156A/8n_Pose_1.pdb

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