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Zinc in PDB, part 443 (files: 17681-17720), PDB 7fui-7g37

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: 17681-17720 (PDB 7fui-7g37).
  1. 7fui (Zn: 1) - Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide
    Other atoms: F (1); Mg (2);
  2. 7fuj (Zn: 1) - Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with (Z)-2-Cyano-N-[4-(3-Fluorophenyl)-5-Methylsulfonylpyrimidin-2-Yl]-3- Hydroxy-3-(5-Methyl-1,2-Oxazol-4-Yl)Prop-2-Enamide
    Other atoms: Mg (2); F (1);
  3. 7fuk (Zn: 1) - Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 6- (2-Chloro-4-Methylphenyl)-3-(2-Phenylethyl)Benzimidazole-4-Carboxylic Acid
    Other atoms: Cl (1);
  4. 7ful (Zn: 1) - Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 6- (2-Chloro-4-Methylphenyl)-3-[3-(Methanesulfonamido) Propyl]Benzimidazole-4-Carboxylic Acid
    Other atoms: Cl (1);
  5. 7fum (Zn: 1) - Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid
    Other atoms: Cl (1);
  6. 7fun (Zn: 1) - Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid
    Other atoms: Cl (3); I (7);
  7. 7fuo (Zn: 1) - Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(2-Chlorophenyl)Methylamino]-5-[(2-Fluoroanilino)Methyl]-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One
    Other atoms: Cl (1); F (1);
  8. 7fup (Zn: 1) - Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with Methyl 1-Benzoyl-3-Methyl-5-(1,2-Oxazol-5-Yl)Pyrazole-4-Carboxylate
  9. 7fuq (Zn: 1) - Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 6- (2-Chloro-4-Methylphenyl)-3-Phenylbenzimidazole-4-Carboxylic Acid
    Other atoms: Cl (1);
  10. 7fur (Zn: 1) - Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 1- [9-(6-Aminopyridin-3-Yl)-6,7-Dichloro-1,3,4,5-Tetrahydropyrido[4,3- B]Indol-2-Yl]-2-Hydroxyethanone
    Other atoms: Cl (2); Mg (2);
  11. 7g2e (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[4-[(4-Fluorophenyl)Methyl]-7,8-Dihydro-5H- Pyrido[4,3-D]Pyrimidin-6-Yl]Ethanone, I.E. Smiles FC1CCC(CC1) CC1C2CN(C(=O)CC3CCC(Cl)C(Cl)C3)CCC2NCN1 with IC50=0.795943 Microm
    Other atoms: F (1); Cl (2); Ca (2); Na (2);
  12. 7g2f (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 4-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 Microm
    Other atoms: F (3); Ca (1); K (1); Cl (1);
  13. 7g2g (Zn: 1) - 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]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 Microm
    Other atoms: F (4); Na (1); Ca (2); K (1); Cl (1);
  14. 7g2h (Zn: 1) - 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]Sulfonylbenzenesulfonamide, I.E. Smiles O=C(N1CC[C@@H](S(=O)(=O)C2C(F)Cc(S(=O)(=O)N)CC2)CC1) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.00379624 Microm
    Other atoms: K (1); Ca (1); Na (1); F (4);
  15. 7g2i (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 Microm
    Other atoms: F (4); Ca (2); Na (2); Cl (1);
  16. 7g2j (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-(1H-Pyrazolo[3,4-B]Pyridin-3- Ylmethoxy)Benzonitrile, I.E. Smiles C1C(C1)OC1CCC(F)C(C1)C1CC(C#N) C(Cl)CC1OCC1=NNC2NCCCC12 with IC50=0.0201566 Microm
    Other atoms: Na (2); Ca (2); Cl (1); F (1);
  17. 7g2k (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3- Yl)Methoxy]Benzonitrile, I.E. Smiles C1C(Ccc(C1C1CC(C(Cl) CC1OCC1=Nnc(=O)N1C)C#N)F)OC1CC1 with IC50=0.0091413 Microm
    Other atoms: Ca (2); Na (2); Cl (1); F (1);
  18. 7g2l (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-(1H-Pyrazolo[3,4-C]Pyridin-3- Ylmethoxy)Benzonitrile, I.E. Smiles C1C(C1)OC1CCC(F)C(C1)C1CC(C#N) C(Cl)CC1OCC1=NNC2CNCCC12 with IC50=0.787674 Microm
    Other atoms: Cl (1); Ca (2); Na (2); F (1);
  19. 7g2m (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 5-Fluoro-6-[2-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]-1,3,4,6-Tetrahydropyrrolo[3,4-C]Pyrrole-5- Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles C12=C(Cn(C1)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F)Cn(C2)C(=O)C1NCC(CC1F)S(=O)(=O)N with IC50=0.0018642 Microm
    Other atoms: Na (2); Ca (1); Cl (1); F (4);
  20. 7g2n (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 5-Fluoro-6-[1-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Sulfanylpyridine-3-Sulfonamide, I.E. Smiles O=C(N1CC[C@@H](SC2C(F)Cc(S(=O)(=O)N)CN2)CC1) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.00881095 Microm
    Other atoms: F (4); Na (2); Ca (2);
  21. 7g2o (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with [2-Cyclopropyl-6- (Oxan-4-Ylmethoxy)Pyridin-4-Yl]-[5-(3-Hydroxy-5,7-Dihydro-4H-[1, 2]Oxazolo[5,4-C]Pyridine-6-Carbonyl)-1,3,4,6-Tetrahydropyrrolo[3,4- C]Pyrrol-2-Yl]Methanone, I.E. Smiles N1(C(=O)N2CC3=C(C2)Cn(C3)C(=O) C2CC(OCC3CCOCC3)Nc(C3CC3)C2)CC2=C(CC1)C(=NO2)O with IC50=0.00526079 Microm
    Other atoms: K (1); Cl (1); Na (1); Ca (1);
  22. 7g2p (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 1-[2-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,4,6- Tetrahydropyrrolo[3,4-C]Pyrrole-5-Carbonyl]-4-Fluoropiperidine-4- Sulfonamide, I.E. Smiles F[C@@]1(S(=O)(=O)N)Ccn(CC1)C(=O) N1CC2=C(Cn(C(=O)C3CC(C4CC4)Nc(OCC4CCOCC4)C3)C2)C1 with IC50=0.00217681 Microm
    Other atoms: Na (1); Ca (2); K (1); Cl (1); F (1);
  23. 7g2q (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 1-[2-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,4,6- Tetrahydropyrrolo[3,4-C]Pyrrole-5-Carbonyl]Piperidine-4-Sulfonamide, I.E. Smiles N1(C(=O)N2CC3=C(Cn(C3)C(=O)C3CC(Nc(C3)C3CC3)OCC3CCOCC3) C2)Cc[C@@H](CC1)S(=O)(=O)N with IC50=0.00248328 Microm
    Other atoms: Ca (2); Na (1); Cl (1); K (1);
  24. 7g2r (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 7-[2-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,4,6- Tetrahydropyrrolo[3,4-C]Pyrrole-5-Carbonyl]-2,5,6,8-Tetrahydro-[1,2, 4]Triazolo[4,3-A]Pyrazin-3-One, I.E. Smiles N1(C(=O)N2CC3=C(C2) Cn(C3)C(=O)C2CC(OCC3CCOCC3)Nc(C3CC3)C2)CC2=Nnc(=O)N2CC1 with IC50=0.00627428 Microm
    Other atoms: K (1); Cl (1); Na (1); Ca (2);
  25. 7g2s (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 4-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 Microm
    Other atoms: Ca (2); Na (1); K (1); F (3);
  26. 7g2t (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm
    Other atoms: K (1); Cl (3); Na (1); Ca (2);
  27. 7g2u (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with [2-[2-Cyclopropyl- 6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3-Dihydroisoindol-5-Yl]- (3-Hydroxy-6,7-Dihydro-4H-[1,2]Oxazolo[4,5-C]Pyridin-5-Yl)Methanone, I.E. Smiles C1C(C1)C1CC(C(=O)N2CC3C(Ccc(C3)C(=O)N3CCC4=C(C3)C(=NO4) O)C2)Cc(OCC2CCOCC2)N1 with IC50=0.0102556 Microm
    Other atoms: Cl (1); K (1); Ca (2); Na (1);
  28. 7g2v (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]-2,3-Difluorobenzenesulfonamide, I.E. Smiles C1(C(C(C(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl) C(C)(C)C)F)F)S(=O)(=O)N with IC50=0.0130576 Microm
    Other atoms: F (2); K (1); Cl (2); Na (1); Ca (2);
  29. 7g2w (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm
    Other atoms: K (1); Cl (3); Na (1); Ca (3);
  30. 7g2x (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 1-[2-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-3,4,5,6- Tetrahydro-1H-Cyclopenta[C]Pyrrole-5-Carbonyl]Piperidine-4- Sulfonamide, I.E. Smiles C1C2=C(C[C@H]1C(=O)N1CC[C@@H](S(=O)(=O)N) CC1)Cn(C2)C(=O)C1CC(Nc(C1)C1CC1)OCC1CCOCC1 with IC50=0.0015731 Microm
    Other atoms: Cl (1); K (1); Ca (2); Na (1);
  31. 7g2y (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-[(R)-2-[1-[3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfinyl]-1,3-Thiazole-5- Sulfonamide, I.E. Smiles C1(=Nc=C(S(=O)(=O)N)S1)[S@](=O) Cc[C@H]1CCN(C(=O)CCC2CCC(C(F)(F)F)CC2CN2N=Nc(=N2)C)CC1 with IC50=0.00230987 Microm
    Other atoms: F (3); Cl (1); K (1); Ca (2); Na (1);
  32. 7g2z (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-Cyclopropyl-5-[3- Ethyl-2-Fluoro-6-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl) Methoxy]Phenoxy]Benzonitrile, I.E. Smiles N1(C(=O) Nn=C1COC1C(C(C(CC1)Cc)F)OC1CC(Cc(C1)C#N)C1CC1)C with IC50=0.132219 Microm
    Other atoms: Cl (1); Na (2); Ca (1); F (1);
  33. 7g30 (Zn: 1) - 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]Methylsulfanyl]Benzenesulfonamide, I.E. Smiles C1(C(F)Cc(S(=O)(=O)N)CC1)Sc[C@H]1CCN(CC1)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0105744 Microm
    Other atoms: F (4); Cl (1); K (1); Ca (1); Na (1);
  34. 7g31 (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with (3S)-3-(3- Bromophenyl)-3-[[2-[2-[(3,3-Difluoroazetidin-1-Yl)Methyl]-6- Methoxyphenoxy]Acetyl]Amino]-N-Methylpropanamide, I.E. Smiles FC1(F) Cn(CC2C(C(CCC2)Oc)Occ(=O)N[C@H](C2CC(CCC2)Br)Cc(=O)Nc)C1 with IC50=0.276983 Microm
    Other atoms: Cl (1); Ca (1); Na (2); Br (2); F (2);
  35. 7g32 (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- 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) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
    Other atoms: F (6); Cl (1); Na (2); Ca (2);
  36. 7g33 (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 7-(3H-Benzotriazole-5-Carbonylamino)-5-Oxa-2- Azaspiro[3.4]Octane-2-Carboxylate, I.E. Smiles C12(C[C@@H](CO1) Nc(=O)C1CC3C(CC1)N=NN3)Cn(C2)C(=O)OCC1CC(Cc(C1)Cl)Cl with IC50=0.00754101 Microm
    Other atoms: Ca (2); Na (2); Cl (2);
  37. 7g34 (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-[(4- Chlorophenyl)Methyl]-5-Methyl-5-(4-Methylphenyl)Imidazolidine-2,4- Dione, I.E. Smiles N1(C(=O)N[C@](C1=O)(C1CCC(CC1)C)C)CC1CCC(Cl)CC1 with IC50=0.956439 Microm
    Other atoms: K (1); Cl (3); Na (1); Ca (1);
  38. 7g35 (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-(2,4- Dichlorophenyl)-N-[(4S)-2-[2-(Methylamino)-2-Oxoethyl]-3-Oxo-4,5- Dihydro-1H-2-Benzazepin-4-Yl]Propanamide, I.E. Smiles C1CCCC2C1C[C@@H](C(=O)N(C2)Cc(=O)Nc)Nc(=O)CCC1C(Cc(CC1)Cl)Cl with IC50=1.93883 Microm
    Other atoms: Ca (1); Na (2); Cl (2);
  39. 7g36 (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Cyclopropyl-6-(Cyclopropylmethoxy) Pyridine-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)C1NC(C(CC1)C1CC1)OCC1CC1 with IC50=0.0606197 Microm
    Other atoms: Cl (1); K (1); Ca (1); Na (1);
  40. 7g37 (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2S,6R,7S)-9-[5-Chloro-4-(Cyclopropylmethoxy)Pyridine-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)C1CC(C(CN1)Cl)OCC1CC1 with IC50=0.190022 Microm
    Other atoms: Na (1); Ca (1); K (1); Cl (2);
Page generated: Mon Dec 15 11:41:16 2025

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