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Calcium in PDB, part 316 (files: 12601-12640), PDB 7g77-7jl8

Experimental structures of coordination spheres of Calcium (Ca) in bioorganic molecules from X-Ray and NMR experiments. Coordination spheres were calculated with 5.0 Angstroms radius around Calcium atoms. PDB files: 12601-12640 (PDB 7g77-7jl8).
  1. 7g77 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)C1CCN(CC1)C(=O)C with IC50=0.0234152 Microm
    Other atoms: Na (1); Zn (1); Cl (2); K (1);
  2. 7g78 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[[4-Chloro-3- (Trifluoromethoxy)Phenyl]Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2)Cc(=O)N(C)CC1CC(C(CC1)Cl)Oc(F)(F)F) C1CCN(CC1)C(=O)C with IC50=0.0156427 Microm
    Other atoms: F (3); Cl (2); Zn (1); K (1); Na (1);
  3. 7g79 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 1-[(3AS,6AS)-5-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrol-2-Yl]-3-(1H-Triazol-5-Yl)Propan-1-One, I.E. Smiles N1(C(=O)C2CC(Nc(C2)C2CC2)OCC2CCOCC2)C[C@H]2[C@H](C1) Cn(C2)C(=O)CCC1=Cn=NN1 with IC50=0.250768 Microm
    Other atoms: Cl (1); Zn (1); K (1); Na (1);
  4. 7g7a (Ca: 3) - Crystal Structure of Rat Autotaxin in Complex with 2-(4-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 Microm
    Other atoms: Cl (4); Zn (1); Na (1);
  5. 7g7b (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 Microm
    Other atoms: F (3); Na (1); Zn (1); Cl (1); K (1);
  6. 7g7c (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm
    Other atoms: K (1); Zn (1); Cl (2); Na (1); F (1);
  7. 7g7d (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 5-[3-Oxo-3-[Rac- (3AR,8AS)-6-[2-Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]- 1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepin-2-Yl]Propyl]-3H-1,3- Oxazol-2-One, I.E. Smiles C1C[C@@H]2[C@H](CCN1C(=O)C1CC(Nc(C1) OCC1CCOCC1)C1CC1)Cn(C2)C(=O)CCC1=Cnc(=O)O1 with IC50=0.0580555 Microm
    Other atoms: Zn (1); Cl (1); K (1); Na (2);
  8. 7g7e (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm
    Other atoms: F (3); Na (1); Zn (1); Cl (1); K (1);
  9. 7g7f (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(3AR,8AS)-6-[2-Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4- Carbonyl]-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepin-2- Yl]Methanone, I.E. Smiles C1C[C@@H]2[C@H](CCN1C(=O)C1CC(Nc(C1) OCC1CCOCC1)C1CC1)Cn(C2)C(=O)C1CCC2C(C1)N=NN2 with IC50=0.00129469 Microm
    Other atoms: Zn (1); K (1); Na (1);
  10. 7g7g (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 2-[7-(1- Acetylpiperidin-4-Yl)-4-Oxopyrido[1,2-A]Pyrimidin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]-N-Methylacetamide, I.E. Smiles C1(Ccc(C(C1) Cl)Cl)Cn(C(=O)CC1=Cn=C2C=Cc(=CN2C1=O)C1CCN(CC1)C(=O)C)C with IC50=0.798931 Microm
    Other atoms: Na (2); Cl (2); Zn (1);
  11. 7g7h (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm
    Other atoms: F (3); K (1); Cl (1); Zn (1); Na (1);
  12. 7g7i (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[6-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-4- Oxoquinazolin-3-Yl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)C1CCN(CC1)C(=O)Coc with IC50=0.0120222 Microm
    Other atoms: Na (2); Zn (1); Cl (1);
  13. 7g7j (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-[(3AR,6AR)-2- [(E)-3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Prop-2-Enoyl]-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5- Carbonyl]-3-Fluorobenzenesulfonamide, I.E. Smiles [C@@H]12CN(C(=O) C3C(Cc(CC3)S(=O)(=O)N)F)C[C@H]1CN(C2)C(=O)/C=C/C1CCC(CC1CN1N=Nc(=N1) C)C(F)(F)F with IC50=0.00194649 Microm
    Other atoms: Na (1); Cl (1); Zn (1); K (1); F (4);
  14. 7g7k (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methyl-2-[6-[1-(Oxetane-2-Carbonyl)Piperidin-4- Yl]-4-Oxoquinazolin-3-Yl]Acetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)[C@H]1CCN(CC1)C(=O)[C@H]1OCC1 with IC50=0.0239157 Microm
    Other atoms: Cl (2); Zn (1); K (1); Na (1);
  15. 7g7l (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-2-[7-[1-(2-Methoxyacetyl)Piperidin-4-Yl]-1-Oxo-3, 4-Dihydroisoquinolin-2-Yl]-N-Methylacetamide, I.E. Smiles Cocc(=O) N1CCC(CC1)C1CC2C(=O)N(Cc(=O)N(C)CC3CCC(C#N)C(Cl)C3)CCC2CC1 with IC50=0.271593 Microm
    Other atoms: Cl (2); Zn (1); K (1); Na (1);
  16. 7g7m (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 Microm
    Other atoms: Na (2); Zn (1); Cl (3);
  17. 7g7n (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with Ethyl 5-(3- Bromophenyl)-1H-Pyrazole-3-Carboxylate, I.E. Smiles C1(=Nnc(=C1) C1CC(Br)CCC1)C(=O)Occ with IC50=9.48157 Microm
    Other atoms: Br (2); K (1); Cl (1); Zn (1); Na (1);
  18. 7g7o (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 3-Methyl-5-[Rac- (3AR,8AS)-6-[2-Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]- 1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2-Carbonyl]-1H- Benzimidazol-2-One, I.E. Smiles C1C[C@@H]2[C@H](CCN1C(=O)C1CC(Nc(C1) OCC1CCOCC1)C1CC1)Cn(C2)C(=O)C1CCC2C(C1)N(C(=O)N2)C with IC50=0.00527031 Microm
    Other atoms: Na (1); Zn (1); Cl (1); K (1);
  19. 7g7p (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-Bromo-5-[4- (Trifluoromethyl)Phenyl]Pyrazin-2-Amine
    Other atoms: K (1); Cl (1); Zn (1); Na (1); F (3); Br (2);
  20. 7g7q (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with [2-Cyclopropyl-6- (Oxan-4-Ylmethoxy)Pyridin-4-Yl]-[Rac-(3AR,8AS)-2-(3-Hydroxy-5,7- Dihydro-4H-[1,2]Oxazolo[5,4-C]Pyridine-6-Carbonyl)-1,3,3A,4,5,7,8,8A- Octahydropyrrolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles N1(C(=O) N2C[C@H]3CCN(Cc[C@H]3C2)C(=O)C2CC(C3CC3)Nc(OCC3CCOCC3)C2)CC2=C(CC1) C(=NO2)O with IC50=0.00552809 Microm
    Other atoms: Na (1); Zn (1); Cl (1); K (1);
  21. 7g7r (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm
    Other atoms: Na (1); K (1); Zn (1); Cl (3);
  22. 7g7s (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 4-Methyl-3-[[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenoxy]Methyl]-1H-1, 2,4-Triazol-5-One, I.E. Smiles C(C1CC(C(F)(F)F)CCC1OCC1=Nnc(=O)N1C) N1N=C(N=N1)C with IC50=2.52664 Microm
    Other atoms: F (6); Zn (1); Cl (1); K (1); Na (1);
  23. 7g7t (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles C1(Ncc(CC1)S(=O)(=O)N)C(=O)N1C[C@@H]2[C@@H](C1)Cn(C2) C(=O)C1CC(Nc(C1)OCC1CCOCC1)C1CC1 with IC50=0.00465744 Microm
    Other atoms: Zn (1); Cl (1); K (1); Na (1);
  24. 7g7u (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-[(3AR,6AR)-5-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]-3- Fluorobenzenesulfonamide, I.E. Smiles C1(Ccc(CC1F)S(=O)(=O)N)C(=O) N1C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(Nc(C1)OCC1CCOCC1)C1CC1 with IC50=0.00563561 Microm
    Other atoms: K (1); Zn (1); Na (1); F (1);
  25. 7g7v (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm
    Other atoms: F (4); Zn (1); Cl (1); Na (2);
  26. 7g7w (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazine-1-Carbonyl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C(=O)C1CCC(CC1)S(=O)(=O)N) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0212583 Microm
    Other atoms: Na (2); Cl (1); Zn (1); F (3);
  27. 7g7x (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with N-Methyl-3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-[2-(4- Sulfamoylphenoxy)Ethyl]Propanamide, I.E. Smiles CC1=Nn(N=N1) CC1CC(C(F)(F)F)CCC1CCC(=O)N(CCOC1CCC(CC1)S(=O)(=O)N)C with IC50=0.259045 Microm
    Other atoms: F (3); K (1); Zn (1); Na (1);
  28. 7g7y (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 Microm
    Other atoms: F (3); Na (1); K (1); Cl (1); Zn (1);
  29. 7g7z (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[1-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Sulfanylbenzoic Acid
    Other atoms: Na (2); Zn (1); F (7);
  30. 7gi3 (Ca: 1) - Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-090737B9-1 (Mpro-P0041)
    Other atoms: Cl (7);
  31. 7jfr (Ca: 1) - Auristatin Bound to Tubulin
    Other atoms: Mg (5);
  32. 7jgi (Ca: 10) - uc(Nmr) Structure of the Cntnc-Ctni Chimera Bound to A7
    Other atoms: Cl (10);
  33. 7jgz (Ca: 9) - Protocadherin GAMMAC4 EC1-4 Crystal Structure
  34. 7jii (Ca: 4) - Hras A59E Gdp
    Other atoms: Mg (2);
  35. 7jjn (Ca: 2) - Eubacterium Rectale AMY13B (EUR_01860)
  36. 7jjt (Ca: 3) - Ruminococcus Bromii Amylase AMY5 (RBR_07800)
  37. 7jk1 (Ca: 2) - Human Primpol Inserting Correct Dctp Opposite the 8-Oxoguanine Lesion
  38. 7jkl (Ca: 3) - Human Primpol Misinserting Datp Opposite the 8-Oxoguanine Lesion (3'- End Base of the Primer Strand Is 2',3'-Dideoxy-Terminated).
  39. 7jkp (Ca: 3) - Human Primpol Misinserting Datp Opposite the 8-Oxoguanine Lesion
  40. 7jl8 (Ca: 3) - Human Primpol Extending From the Correct Primer Base C Opposite the 8- Oxoguanine Lesion
Page generated: Tue Feb 25 08:37:33 2025

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