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Zinc in PDB, part 444 (files: 17721-17760), PDB 7g3o-7g4r

Experimental structures of coordination spheres of Zinc (Zn) in bioorganic molecules from X-Ray and NMR experiments. Coordination spheres were calculated with 5.0 Angstroms radius around Zinc atoms. PDB files: 17721-17760 (PDB 7g3o-7g4r).
  1. 7g3o (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 1-[2-(2,3-Dihydro- 1H-Inden-2-Ylamino)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-6-Yl]-2-[2- (1H-Triazol-5-Yl)Ethoxy]Ethanone, I.E. Smiles C12C(CCCC1)Cc(C2) NC1NCC2C(N1)Cn(C2)C(=O)COCCC1=Cn=NN1 with IC50=0.0017376 Microm
    Other atoms: K (1); Na (1); Ca (2);
  2. 7g3p (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with [2-[(4,6-Dichloro- 2,3-Dihydro-1H-Inden-2-Yl)Amino]Pyrimidin-5-Yl]-(6-Oxa-1- Azaspiro[3.3]Heptan-1-Yl)Methanone, I.E. Smiles C1(Cl) C2C[C@@H](NC3NCC(CN3)C(=O)N3CCC43COC4)CC2CC(Cl)C1 with IC50=0.0133598 Microm
    Other atoms: Cl (2); K (1); Ca (2); Na (1);
  3. 7g3q (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N-(1,1-Dioxothietan-3-Yl)-3- Methylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C) C(C1)OCC1=Nc=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 Microm
    Other atoms: Ca (2); Na (1); Cl (3); K (1);
  4. 7g3r (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Methyl-4-[(6-Oxo-4,5-Dihydro-1H-Pyridazin-3-Yl)Methoxy]Benzonitrile, I.E. Smiles O=C1NN=C(CC1)COC1CC(C)C(C#N)CC1C(C)(C)C with IC50=0.0299365 Microm
    Other atoms: Ca (2); Na (2);
  5. 7g3s (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-[(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)Amino]-6-(Oxetan-3-Yl)-7H-Pyrrolo[3,4- D]Pyrimidin-5-One, I.E. Smiles O=C1N(C2COC2)CC2NC(N[C@H]3CC4C(C3) Ccc(C4)Cl)NCC12 with IC50=0.150181 Microm
    Other atoms: Cl (2); Ca (2); Na (2);
  6. 7g3t (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[5-(6-Oxa-1-Azaspiro[3.3]Heptane-1-Carbonyl)Pyrimidin-2-Yl]Amino]-2, 3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles C1C2CC(Cc(C#N) C2C[C@H]1NC1NCC(CN1)C(=O)N1C2(COC2)CC1)Cl with IC50=0.00758135 Microm
    Other atoms: Cl (1); K (1); Ca (2); Na (1);
  7. 7g3u (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-[5-(Oxetan-3-Yl)-1,2-Oxazol-3-Yl]Imidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1=Noc(=C1)C1COC1)Cl)C#N with IC50=0.0167757 Microm
    Other atoms: Ca (2); Na (1); Cl (3); K (1);
  8. 7g3v (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[5-(6-Methoxypyrimidin-4-Yl)-1-Methylimidazol-2- Yl]Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C(N1C)C1CC(NCN1)Oc)Cl)C#N with IC50=0.0417382 Microm
    Other atoms: Na (1); Ca (2); K (1); Cl (1);
  9. 7g3w (Zn: 1) - 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: Ca (2); Na (1); Cl (1); K (1);
  10. 7g3x (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with (2S)-1-[2-(2,1,3- Benzothiadiazol-4-Yloxy)Acetyl]Azetidine-2-Carboxamide
    Other atoms: Ca (2); Na (1); K (1);
  11. 7g3y (Zn: 1) - 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); Na (1); Ca (2);
  12. 7g3z (Zn: 1) - 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); Cl (1); Ca (2); Na (1);
  13. 7g40 (Zn: 1) - 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); Ca (2); Na (1); F (6);
  14. 7g41 (Zn: 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: Ca (1); Cl (5);
  15. 7g42 (Zn: 1) - 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); Na (2); Ca (2);
  16. 7g43 (Zn: 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); Ca (1); K (1); Cl (1);
  17. 7g44 (Zn: 1) - 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: Ca (2); Cl (5);
  18. 7g45 (Zn: 1) - 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); K (1); Ca (2); Na (1);
  19. 7g46 (Zn: 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); Ca (1); Na (2); F (3);
  20. 7g47 (Zn: 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); Ca (1); Cl (1);
  21. 7g48 (Zn: 1) - 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: Ca (2); Na (2);
  22. 7g49 (Zn: 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: Ca (1); Na (2); Cl (1); F (1);
  23. 7g4a (Zn: 1) - 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); Ca (2);
  24. 7g4b (Zn: 1) - 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); Cl (1); Na (1); Ca (2);
  25. 7g4c (Zn: 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); Ca (1); Cl (1);
  26. 7g4d (Zn: 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); Ca (1); Cl (4);
  27. 7g4e (Zn: 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: Cl (1); Ca (1);
  28. 7g4f (Zn: 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); Ca (2);
  29. 7g4g (Zn: 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: Ca (1); Cl (1); K (1);
  30. 7g4h (Zn: 1) - 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: Ca (2); Na (1); Cl (1); K (1); F (6);
  31. 7g4i (Zn: 2) - 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: Cl (2); Ca (1);
  32. 7g4j (Zn: 1) - 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: Ca (2); Cl (1);
  33. 7g4k (Zn: 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: Ca (1); Na (1); Cl (3);
  34. 7g4l (Zn: 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: Ca (1); Na (1); Cl (1); F (3);
  35. 7g4m (Zn: 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: Ca (1); Na (1); Cl (1); K (1);
  36. 7g4n (Zn: 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: Cl (1); Na (2); Ca (1); F (3);
  37. 7g4o (Zn: 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); Ca (1);
  38. 7g4p (Zn: 1) - 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: Ca (2); Cl (2); F (3);
  39. 7g4q (Zn: 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: Ca (1); Na (2); Cl (2);
  40. 7g4r (Zn: 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); Ca (1); Cl (4);
Page generated: Tue Feb 25 12:07:32 2025

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