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Calcium in PDB, part 315 (files: 12561-12600), PDB 7g63-7g76

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: 12561-12600 (PDB 7g63-7g76).
  1. 7g63 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with [4-Cyano-2-(2,2- Dimethylpropanoylamino)Phenyl]Methyl (3AS,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1C(Cc(CC1)C#N)Nc(=O)C(C)(C)C with IC50=0.0139432 Microm
    Other atoms: Zn (1); K (1); Na (1);
  2. 7g64 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with [(3AS,6AS)-5-[5- Cyclopropyl-6-(2,2,2-Trifluoroethoxy)Pyridine-3-Carbonyl]-1,3,3A,4,6, 6A-Hexahydropyrrolo[3,4-C]Pyrrol-2-Yl]-(1H-Benzotriazol-5-Yl) Methanone, I.E. Smiles N1(C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(C(NC1) Occ(F)(F)F)C1CC1)C(=O)C1CCC2C(C1)N=NN2 with IC50=0.0111778 Microm
    Other atoms: Na (1); K (1); Zn (1); F (3);
  3. 7g65 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-Pyrrolidin-1-Yl- 3-[(E)-2-[4-(Trifluoromethoxy)Phenyl]Ethenyl]Benzamide
    Other atoms: Na (2); Zn (1); F (3);
  4. 7g66 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-[6-Chloro-3-[4- (3-Methylpyridin-2-Yl)Piperazine-1-Carbonyl]Indol-1-Yl]-N,N- Dimethylacetamide, I.E. Smiles N1(C(=O)C2=Cn(C3CC(CCC23)Cl)Cc(=O) N(C)C)Ccn(C2NCCCC2C)CC1 with IC50=8.37688 Microm
    Other atoms: Zn (1); Cl (1); Na (2);
  5. 7g67 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One
    Other atoms: Na (2); Cl (3); Zn (1);
  6. 7g68 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-[6-Chloro-3-[4- (2-Methoxyphenyl)Piperidine-1-Carbonyl]-5-Methylindol-1-Yl]-N,N- Dimethylacetamide, I.E. Smiles C1(=Cn(C2C1CC(C(C2)Cl)C)Cc(=O)N(C)C) C(=O)N1CC[C@@H](C2C(Oc)CCCC2)CC1 with IC50=1.09041 Microm
    Other atoms: Na (2); Cl (2); Zn (1);
  7. 7g69 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with N-(3,5- Dimethoxyphenyl)-[1,2,4]Triazolo[4,3-A]Quinoxalin-4-Amine, I.E. Smiles C12=Nn=CN1C1C(N=C2NC2CC(Cc(C2)Oc)Oc)CCCC1 with IC50=2.67272 Microm
    Other atoms: Zn (1); Na (2);
  8. 7g6a (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 5-(1-Acetyl-4- Piperidyl)-4-[(E)-[3,5-Bis(Trifluoromethyl)Phenyl]Azo]-1,2- Dihydropyrazol-3-One, I.E. Smiles Cc(=O)N1CCC(CC1) C2=C(\N=N\C3CC(Cc(C3)C(F)(F)F)C(F)(F)F)C(=O)NN2 with IC50=2.9986 Microm
    Other atoms: Zn (1); Na (2); F (6);
  9. 7g6b (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 6-Chloro-9-[2- (Oxan-2-Yloxy)Ethyl]-3,4-Dihydro-2H-Pyrido[3,4-B]Indol-1-One, I.E. Smiles C1(CCC2C(C1)C1=C(N2CCO[C@H]2OCCCC2)C(=O)NCC1)Cl with IC50=4.25663 Microm
    Other atoms: Zn (1); Cl (1); Na (2);
  10. 7g6c (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-4- Cyano-5-Methylphenoxy)Methyl]-5-Pyrrolidin-1-Yl-1,3-Oxazole-4- Carbonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C)OCC1=Nc(=C(O1)N1CCCC1) C#N)C)C#N with IC50=0.0607829 Microm
    Other atoms: Na (2); Zn (1); Cl (1);
  11. 7g6d (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 10-[[3- (Trifluoromethoxy)Phenyl]Methyl]-1,3,4,5-Tetrahydroazepino[3,4- B]Indole-2-Carboxamide, I.E. Smiles N1(C2C(CCCC2)C2=C1CN(CCC2)C(=O) N)CC1CCCC(C1)Oc(F)(F)F with IC50=0.35326 Microm
    Other atoms: Na (1); K (1); Cl (1); Zn (1); F (3);
  12. 7g6e (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-[(7-Benzyl-9- Methyl-8-Oxopurin-2-Yl)Amino]-N-(1-Methylpiperidin-4-Yl)Benzamide, I.E. Smiles N1(C2C(N(C1=O)CC1CCCCC1)Cnc(N2)NC1CCC(C(=O)NC2CCN(CC2)C) CC1)C with IC50=0.0611585 Microm
    Other atoms: Zn (1); Cl (2); K (1); Na (1);
  13. 7g6f (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with (3R)-3-[[2-[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Acetyl]Amino]-N-Methyl-3- (4-Nitrophenyl)Propanamide, I.E. Smiles C1C(Ccc(C1)[C@@H](Cc(=O)Nc) Nc(=O)CN1C=NC2CCC(CC2C1=O)N1CCN(CC1)C(=O)C)N(=O)=O with IC50=0.121117 Microm
    Other atoms: Na (1); Zn (1); Cl (1); K (1);
  14. 7g6g (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3- C]Pyridine
    Other atoms: Na (2); Cl (1); Zn (1);
  15. 7g6h (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm
    Other atoms: Cl (2); Zn (1); Na (2);
  16. 7g6i (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyrimidine, I.E. Smiles C1C(NCNC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=0.478806 Microm
    Other atoms: Zn (1); Cl (2); Na (2);
  17. 7g6j (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]Pyridine, I.E. Smiles C1C(NCCC1) COC1CC(C(CC1C(C)(C)C)Cl)C with IC50=1.98688 Microm
    Other atoms: Na (2); Cl (2); Zn (1);
  18. 7g6k (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(2-Oxo-1H-[1,3]Oxazolo[5, 4-B]Pyridine-5-Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4- C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@@H]2[C@@H]1CN(C2)C(=O) OCC1CCC(CC1)Oc(F)(F)F)C(=O)C1CCC2C(N1)Oc(=O)N2 with IC50=0.00908453 Microm
    Other atoms: F (3); Zn (1); Cl (1); Na (2);
  19. 7g6l (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 2-[6-[4- (Cyclopentanecarbonyl)Piperazin-1-Yl]-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl) Cnc(=O)CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 Microm
    Other atoms: Zn (1); Cl (2); Na (2);
  20. 7g6m (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with [(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]-(1H-Benzotriazol-5-Yl)Methanone, I.E. Smiles N1(C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(Nc(C1)OCC1CCOCC1) C1CC1)C(=O)C1CCC2C(C1)N=NN2 with IC50=0.00159445 Microm
    Other atoms: Cl (1); Zn (1); Na (1);
  21. 7g6n (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-[5-Cyclopropyl-6- (Oxan-4-Yloxy)Pyridin-3-Yl]-4-Methyl-1H-1,2,4-Triazol-5-One
    Other atoms: Na (2); Cl (1); Zn (1);
  22. 7g6o (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridine-3-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles N1(C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(C(NC1)OC1CCOCC1) C1CC1)C(=O)C1NCC(CC1)S(=O)(=O)N with IC50=0.0360867 Microm
    Other atoms: Zn (1); Cl (1); Na (2);
  23. 7g6p (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with N-[5-Cyano-2-[(4- Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-2,2- Dimethylpropanamide, I.E. Smiles C1(Ccc(C(C1)Nc(=O)C(C)(C)C) OCC1=Nnc(=O)N1C)C#N with IC50=5.60007 Microm
    Other atoms: Na (2); Zn (1); Cl (1);
  24. 7g6q (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-(1- Benzylpyrrolo[2,3-B]Pyridin-3-Yl)-3-Nitro-N-Phenylbenzamide, I.E. Smiles C1CNC2C(C1)C(=CN2CC1CCCCC1)C1CCC(CC1N(=O)=O)C(=O)NC1CCCCC1 with IC50=0.0309996 Microm
    Other atoms: Na (2); Cl (1); Zn (1);
  25. 7g6r (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-(1- Benzylpyrrolo[2,3-B]Pyridin-3-Yl)-N-Methyl-3-Nitrobenzamide, I.E. Smiles C1(=Cn(C2C1CCCN2)CC1CCCCC1)C1CCC(CC1N(=O)=O)C(=O)Nc with IC50=0.0467384 Microm
    Other atoms: Zn (1); Na (2);
  26. 7g6s (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 6-Chloro-3-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridin-3-Yl]-1H-Pyrazolo[3,4-B]Pyridine, I.E. Smiles N1=C(C2C(N1)Nc(CC2)Cl)C1CC(C(NC1)OC1CCOCC1)C1CC1 with IC50=1.82666 Microm
    Other atoms: Na (1); Zn (1); Cl (2); K (1);
  27. 7g6t (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 Microm
    Other atoms: Zn (1); Cl (3); Na (2);
  28. 7g6u (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with N-Cyclopentyl-4-[3- [2-[(3,4-Dichlorophenyl)Methylamino]-2-Oxoethyl]-4-Oxoquinazolin-6- Yl]Piperazine-1-Carboxamide, I.E. Smiles C1(Ccc(C(C1)Cl)Cl)Cnc(=O) CN1C(=O)C2CC(CCC2N=C1)N1CCN(CC1)C(=O)NC1CCCC1 with IC50=0.0215151 Microm
    Other atoms: Zn (1); Cl (2); Na (2);
  29. 7g6v (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with N-Methyl-4-(5- Methyl-6-Propoxypyridin-3-Yl)-3-Nitrobenzamide, I.E. Smiles C1(C2CCC(CC2N(=O)=O)C(=O)Nc)Cc(C(NC1)Occc)C with IC50=2.80537 Microm
    Other atoms: Zn (1); Cl (1); K (1); Na (1);
  30. 7g6w (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm
    Other atoms: Cl (3); Zn (1); Na (2);
  31. 7g6x (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(4-Sulfamoylbutanoyl)Piperazin- 1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles Ns(=O)(=O)Cccc(=O) N1CCN(C2CCC3C(C2)C(=O)N(C=N3)Cc(=O)NCC2CCC(C(C2)Cl)Cl)CC1 with IC50=0.00464057 Microm
    Other atoms: Na (2); Cl (2); Zn (1);
  32. 7g6y (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 1-[4-[[7-[(3,4- Difluorophenyl)Methyl]-9-Methyl-8-Oxopurin-2- Yl]Amino]Benzoyl]Piperidine-4-Sulfonamide, I.E. Smiles C1NC(NC2C1N(C(=O)N2C)CC1CCC(C(C1)F)F)NC1CCC(CC1)C(=O)N1CCC(CC1)S(=O) (=O)N with IC50=0.00233021 Microm
    Other atoms: F (2); Na (1); K (1); Zn (1); Cl (1);
  33. 7g6z (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-7-[(4- Fluorophenyl)Methyl]-9-Methylpurin-8-One
    Other atoms: Zn (1); Cl (2); K (1); Na (1); F (1);
  34. 7g70 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with [(3AS,6AS)-5-[2- (Dimethylamino)-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6, 6A-Hexahydropyrrolo[3,4-C]Pyrrol-2-Yl]-(1H-Benzotriazol-5-Yl) Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@@H](C1) Cn(C2)C(=O)C1CC(Nc(C1)OCC1CCOCC1)N(C)C with IC50=0.0094279 Microm
    Other atoms: Na (2); Zn (1); Cl (1);
  35. 7g71 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2-Methyl-4-Oxoquinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide, I.E. Smiles C(C(=O)NCC1CC(C(CC1)Cl) Cl)N1C(=O)C2C(Ccc(C2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 Microm
    Other atoms: Cl (3); Zn (1); K (1);
  36. 7g72 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-2,4-Dioxo-1H-Quinazolin-3-Yl]-N-[(3,4- Dichlorophenyl)Methyl]Acetamide
    Other atoms: Na (2); Zn (1); Cl (3);
  37. 7g73 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 6-(4- Acetylpiperazin-1-Yl)-3-[[1-[(3,4-Dichlorophenyl)Methyl]Triazol-4- Yl]Methyl]Quinazolin-4-One, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2) CC1=Cn(N=N1)CC1CCC(C(C1)Cl)Cl)N1CCN(CC1)C(=O)C with IC50=0.0309414 Microm
    Other atoms: Na (1); K (1); Cl (2); Zn (1);
  38. 7g74 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-[[4-[[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]Methyl]Triazol-1- Yl]Methyl]-2-Fluorobenzonitrile
    Other atoms: F (1); Na (1); K (1); Zn (1); Cl (1);
  39. 7g75 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- (Trifluoromethoxy)Benzamide, I.E. Smiles C1C(C(Cc(C1)C(=O)N) C1CC(C(CC1OCC1=Nnc(=O)N1C)C)Cl)Oc(F)(F)F with IC50=0.187764 Microm
    Other atoms: Na (1); Cl (2); Zn (1); K (1); F (3);
  40. 7g76 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-[6-(4- Acetylpiperazin-1-Yl)-4-Oxoquinazolin-3-Yl]-N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methylacetamide, I.E. Smiles O=C(C)N1CCN(CC1) C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(Cl)C3)C#N)C(=O)C2C1 with IC50=0.036628 Microm
    Other atoms: Zn (1); Cl (2); K (1); Na (1);
Page generated: Tue Feb 25 08:37:30 2025

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