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Calcium in PDB, part 313 (files: 12481-12520), PDB 7g3w-7g4z

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: 12481-12520 (PDB 7g3w-7g4z).
  1. 7g3w (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with N-[(2R)-5-Chloro-2, 3-Dihydro-1H-Inden-2-Yl]-5-(3-Methyl-1,2,4-Oxadiazol-5-Yl)Pyrimidin- 2-Amine, I.E. Smiles C1C(Cnc(N1)N[C@H]1CC2CC(Cl)CCC2C1)C1=Nc(=NO1)C with IC50=0.186827 Microm
    Other atoms: Na (1); Cl (1); Zn (1); K (1);
  2. 7g3x (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with (2S)-1-[2-(2,1,3- Benzothiadiazol-4-Yloxy)Acetyl]Azetidine-2-Carboxamide
    Other atoms: Na (1); Zn (1); K (1);
  3. 7g3y (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3, 4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1)C[C@@H](C2) NC1NCC2CN(CC2N1)S(=O)(=O)C1COC1 with IC50=0.0214337 Microm
    Other atoms: K (1); Cl (2); Zn (1); Na (1);
  4. 7g3z (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 3-(2-Fluoro-4- Methylphenyl)-N-[(5-Methylpyrazin-2-Yl)Methyl]-5-(5-Propyltetrazol-1- Yl)Benzamide, I.E. Smiles C(C1NCC(NC1)C)Nc(=O)C1CC(Cc(N2C(=Nn=N2) Ccc)C1)C1CCC(CC1F)C with IC50=0.771863 Microm
    Other atoms: F (1); Zn (1); Cl (1); Na (1);
  5. 7g40 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[1-(2,2,2-Trifluoroethoxy)Isoquinoline-3- Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)C1NC(C2C(C1)CCCC2)Occ(F)(F)F with IC50=0.0187536 Microm
    Other atoms: Cl (1); Zn (1); Na (1); F (6);
  6. 7g41 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm
    Other atoms: Cl (5); Zn (1);
  7. 7g42 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-[[6-Chloro-2-[3- (1H-Imidazol-5-Yl)Propanoyl]-3,4-Dihydro-1H-Pyrido[3,4-B]Indol-9- Yl]Methyl]Benzonitrile, I.E. Smiles C12=C(Cn(CC1)C(=O)CCC1=Cn=CN1) N(C1C2CC(CC1)Cl)CC1CCC(CC1)C#N with IC50=1.37998 Microm
    Other atoms: Cl (2); Zn (1); Na (2);
  8. 7g43 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-[(6-Cyclopropyl- 2-Methyl-1,3-Benzothiazol-5-Yl)Oxymethyl]-4-Methyl-1H-1,2,4-Triazol- 5-One, I.E. Smiles C(C1=Nnc(=O)N1C)OC1CC2C(CC1C1CC1)Sc(=N2)C with IC50=1.05467 Microm
    Other atoms: Na (1); K (1); Cl (1); Zn (1);
  9. 7g44 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm
    Other atoms: Zn (1); Cl (5);
  10. 7g45 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chloro-5- Methyl-2-Propan-2-Ylphenyl)-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C(C)C)C1=Nnc(=O)N1C)C)Cl with IC50=0.843581 Microm
    Other atoms: Cl (3); Zn (1); K (1); Na (1);
  11. 7g46 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-[(5R)-4,5,6,7-Tetrahydro- 1H-Benzotriazole-5-Carbonyl]-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4- C]Pyrrole-5-Carboxylate, I.E. Smiles N1(C[C@@H]2[C@@H](C1)Cn(C2) C(=O)OCC1CCC(CC1)Oc(F)(F)F)C(=O)[C@@H]1CCC2=C(C1)N=NN2 with IC50=0.00614797 Microm
    Other atoms: Cl (1); Zn (1); Na (2); F (3);
  12. 7g47 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-[4- (Cyclopropylmethoxy)Naphthalen-2-Yl]-4-Methyl-1H-1,2,4-Triazol-5-One
    Other atoms: Na (2); Zn (1); Cl (1);
  13. 7g48 (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with [(3AS,6AS)-5-(4- Methoxynaphthalene-2-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(C2C(C1)CCCC2)Oc)C(=O) C1CCC2C(C1)N=NN2 with IC50=0.11329 Microm
    Other atoms: Zn (1); Na (2);
  14. 7g49 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 8-(2-Fluorophenyl)- 4-[3-(5-Methyl-1,3,4-Oxadiazol-2-Yl)Phenyl]-1,3-Dihydro-1,5- Benzodiazepin-2-One
    Other atoms: Na (2); Cl (1); Zn (1); F (1);
  15. 7g4a (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with (3-Chloro-5- Methylsulfonylphenyl)Methyl 2-(1H-Benzotriazole-5-Carbonyl)-2,7- Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1C(Cc(CC1S(=O)(=O) C)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O)C1CCC2C(C1)N=NN2)Cl with IC50=0.332347 Microm
    Other atoms: Cl (1); Zn (1);
  16. 7g4b (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H- Benzotriazole-5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm
    Other atoms: F (8); K (1); Zn (1); Cl (1); Na (1);
  17. 7g4c (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2R,6S,7S)-9-(1-Ethyl-4-Propan-2-Yloxyindole-6-Carbonyl)- 4,9-Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2)C(=O) C1CC2C(C(C1)Oc(C)C)C=CN2CC with IC50=0.0412147 Microm
    Other atoms: Na (3); Cl (1); Zn (1);
  18. 7g4d (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with Rac-(E)-1-[Rac-(1R, 2S,6R,7S)-9-(1H-Benzotriazole-5-Carbonyl)-4,9-Diazatricyclo[5.3.0.02, 6]Decan-4-Yl]-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-En-1-One, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2) C(=O)/C=C/C1CCC(CC1)Oc(F)(F)F with IC50=0.00827722 Microm
    Other atoms: F (3); Cl (4); Zn (1);
  19. 7g4e (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with (5E)-5-[(4-Tert- Butylphenyl)Methylidene]-2-Pyrrolidin-1-Yl-1,3-Thiazol-4-One, I.E. Smiles N1=C(S/C(=C/C2CCC(C(C)(C)C)CC2)/C1=O)N1CCCC1 with IC50=0.210793 Microm
    Other atoms: Zn (1); Cl (1);
  20. 7g4f (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with (E)-1-[(3AR,6AR)-5- (1H-Benzotriazole-5-Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4- C]Pyrrol-2-Yl]-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-En-1-One, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) /C=C/C1CCC(CC1)Oc(F)(F)F with IC50=0.00118848 Microm
    Other atoms: F (3); Zn (2);
  21. 7g4g (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 7-[3-(4-Acetyl-3- Hydroxy-2-Propylphenoxy)-2-Hydroxypropoxy]-4-Oxo-8-Propylchromene-2- Carboxylic Acid, I.E. Smiles C12C(C(CCC1C(=O)C=C(O2)C(=O)O) Oc[C@@H](COC1C(C(C(CC1)C(=O)C)O)Ccc)O)Ccc with IC50=0.249971 Microm
    Other atoms: Cl (1); Zn (1); K (1);
  22. 7g4h (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with [2-Methyl-4- (Trifluoromethoxy)Phenyl]Methyl 2-(1,4,6,7-Tetrahydrotriazolo[4,5- C]Pyridine-5-Carbonyl)-6,7-Dihydro-4H-Pyrazolo[1,5-A]Pyrazine-5- Carboxylate, I.E. Smiles N1(CCN2C(=Cc(=N2)C(=O)N2CCC3=C(C2)N=NN3)C1) C(=O)OCC1C(Cc(CC1)Oc(F)(F)F)C with IC50=0.268343 Microm
    Other atoms: Na (1); Cl (1); Zn (1); K (1); F (6);
  23. 7g4i (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(3AR,6AS)-5-[2-(3,5-Dichlorophenyl)Ethylsulfonyl]-3,3A,4,5,6, 6A-Hexahydro-1H-Cyclopenta[C]Pyrrol-2-Yl]Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O) CCC1CC(Cc(C1)Cl)Cl with IC50=0.129444 Microm
    Other atoms: Zn (2); Cl (2);
  24. 7g4j (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-[Rac-(E)-3-Oxo-3- [Rac-(3AR,8AS)-2-(1H-Benzotriazole-5-Carbonyl)-1,3,3A,4,5,7,8,8A- Octahydropyrrolo[3,4-D]Azepin-6-Yl]Prop-1-Enyl]Benzonitrile, I.E. Smiles C1C[C@@H]2[C@H](CCN1C(=O)/C=C/C1CCC(CC1)C#N)Cn(C2)C(=O) C1CCC2C(C1)N=NN2 with IC50=0.193037 Microm
    Other atoms: Cl (1); Zn (1);
  25. 7g4k (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 5-(4-Chlorophenyl)- 2-(5,6-Dimethoxybenzimidazol-1-Yl)-N-Methyl-1,3-Thiazole-4- Carboxamide, I.E. Smiles C1(=Nc(=C(S1)C1CCC(CC1)Cl)C(=O)Nc) N1C2C(N=C1)Cc(C(C2)Oc)Oc with IC50=0.0108616 Microm
    Other atoms: Na (1); Cl (3); Zn (1);
  26. 7g4l (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with N-[2-Amino-4-[3-[4- (Trifluoromethyl)Phenyl]Propanoyl]Phenyl]Acetamide, I.E. Smiles C1C(Ccc(C1N)Nc(=O)C)C(=O)CCC1CCC(CC1)C(F)(F)F with IC50=0.529423 Microm
    Other atoms: Na (1); Zn (1); Cl (1); F (3);
  27. 7g4m (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with N-Benzyl-2-(4- Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)-N-Phenylacetamide
    Other atoms: Na (1); Zn (1); Cl (1); K (1);
  28. 7g4n (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(6-Sulfamoylpyridine-3- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) C1CNC(CC1)S(=O)(=O)N)(F)F with IC50=0.0134798 Microm
    Other atoms: Zn (1); Cl (1); Na (2); F (3);
  29. 7g4o (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with [3-(2-Hydroxy-4,6- Dimethylphenyl)-3-Methylbutyl] 2,2-Dimethylpropanoate, I.E. Smiles C1C(Cc(C(C1O)C(Ccoc(=O)C(C)(C)C)(C)C)C)C with IC50=1.13176 Microm
    Other atoms: Na (2); Zn (1);
  30. 7g4p (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with Rac-(E)-1-[Rac- (3AR,8AS)-2-(1H-Benzotriazole-5-Carbonyl)-1,3,3A,4,5,7,8,8A- Octahydropyrrolo[3,4-D]Azepin-6-Yl]-3-[4-(Trifluoromethoxy) Phenyl]Prop-2-En-1-One, I.E. Smiles N1(Cc[C@@H]2[C@H](CC1)Cn(C2) C(=O)C1CCC2C(C1)N=NN2)C(=O)/C=C/C1CCC(CC1)Oc(F)(F)F with IC50=0.00155284 Microm
    Other atoms: Zn (1); Cl (2); F (3);
  31. 7g4q (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with (3-Chloro-5- Cyanophenyl)Methyl Rac-(3AR,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)OCC1CC(Cc(C1)Cl) C#N with IC50=0.729656 Microm
    Other atoms: Na (2); Zn (1); Cl (2);
  32. 7g4r (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with (3-Chloro-5- Methylsulfonylphenyl)Methyl Rac-(3AR,8AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-6- Carboxylate, I.E. Smiles N1(Cc[C@@H]2[C@H](CC1)Cn(C2)C(=O) C1CCC2C(C1)N=NN2)C(=O)OCC1CC(Cc(C1)Cl)S(=O)(=O)C with IC50=0.00849941 Microm
    Other atoms: Na (1); Cl (4); Zn (1);
  33. 7g4s (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-(4-Chlorophenyl)- 5-Methyl-N-(Oxolan-2-Ylmethyl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, I.E. Smiles C12=C(C=NN1C(=Cc(=N2)C)Nc[C@@H]1OCCC1)C1CCC(CC1)Cl with IC50=0.95455 Microm
    Other atoms: Na (2); Cl (2); Zn (1);
  34. 7g4t (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with (6-Bromonaphthalen- 2-Yl)-[Rac-(1R,2R,6S,7S)-9-(1H-Benzotriazole-5-Carbonyl)-4,9- Diazatricyclo[5.3.0.02,6]Decan-4-Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)C1CCC2C(C1)N=NN2)C(=O) C1CCC2C(C1)Ccc(C2)Br with IC50=0.127386 Microm
    Other atoms: Na (2); Zn (1); Cl (1); Br (1);
  35. 7g4u (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with (E)-1-[(3AS,8AR)-2- [(5R)-4,5,6,7-Tetrahydro-1H-Benzotriazole-5-Carbonyl]-1,3,3A,4,5,7,8, 8A-Octahydropyrrolo[3,4-D]Azepin-6-Yl]-3-[4-(Trifluoromethoxy) Phenyl]Prop-2-En-1-One, I.E. Smiles C1C[C@@H]2[C@H](CCN1C(=O) /C=C/C1CCC(CC1)Oc(F)(F)F)Cn(C2)C(=O)[C@@H]1CCC2=C(C1)N=NN2 with IC50=0.0213266 Microm
    Other atoms: F (3); Zn (1); Na (1);
  36. 7g4v (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with N-(4-Imidazol-1- Ylbutyl)-N-[[6-(4-Propan-2-Ylanilino)Pyridin-3-Yl]Methyl]Acetamide, I.E. Smiles C1(Cn(CCCCN2C=Cn=C2)C(=O)C)Ccc(NC1)NC1CCC(CC1)C(C)C with IC50=0.0468706 Microm
    Other atoms: Cl (1); Zn (1); K (1);
  37. 7g4w (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with (6-Chloro-9H- Carbazol-2-Yl)-[(1R,2S,6R,7S)-4,9-Diazatricyclo[5.3.0.0-2,6]Decan-4- Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1) C(=O)C1CCC2C(C1)N=NN2)C(=O)C1CCC2-C3C(NC2C1)Ccc(C3)Cl with IC50=0.26635 Microm
    Other atoms: Cl (2); Zn (1); K (1); Na (3);
  38. 7g4x (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with N'-(4-Butylphenyl)- N-[2-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Ethyl]Oxamide, I.E. Smiles S(=O)(=O)(N1CCN(CC1)Ccnc(=O)C(=O)NC1CCC(CC1)Cccc)C1CCC(CC1)C with IC50=0.0469096 Microm
    Other atoms: Na (2); K (1); Cl (1); Zn (1);
  39. 7g4y (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[4-Propan-2-Yloxy-7-(Trifluoromethyl) Quinoline-2-Carbonyl]-4,9-Diazatricyclo[5.3.0.02,6]Decan-4- Yl]Methanone, I.E. Smiles N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1) C(=O)C1CCC2C(C1)N=NN2)C(=O)C1NC2C(C(C1)Oc(C)C)Ccc(C2)C(F)(F)F with IC50=0.0197138 Microm
    Other atoms: F (3); Na (1); Cl (1); Zn (1); K (1);
  40. 7g4z (Ca: 2) - Crystal Structure of Rat Apo Autotaxin
    Other atoms: Na (2); Cl (1);
Page generated: Wed Jul 9 22:23:19 2025

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