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Zinc in PDB, part 447 (files: 17841-17880), PDB 7g6l-7g7o

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: 17841-17880 (PDB 7g6l-7g7o).
  1. 7g6l (Zn: 1) - 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: Cl (2); Na (2); Ca (2);
  2. 7g6m (Zn: 1) - 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); Na (1); Ca (2);
  3. 7g6n (Zn: 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: Ca (1); Na (2); Cl (1);
  4. 7g6o (Zn: 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: Cl (1); Na (2); Ca (1);
  5. 7g6p (Zn: 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); Ca (1); Cl (1);
  6. 7g6q (Zn: 1) - 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); Ca (2); Cl (1);
  7. 7g6r (Zn: 1) - 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: Ca (2); Na (2);
  8. 7g6s (Zn: 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: Ca (1); Na (1); Cl (2); K (1);
  9. 7g6t (Zn: 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: Cl (3); Ca (1); Na (2);
  10. 7g6u (Zn: 1) - 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: Cl (2); Na (2); Ca (2);
  11. 7g6v (Zn: 1) - 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: Cl (1); K (1); Ca (2); Na (1);
  12. 7g6w (Zn: 1) - 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); Na (2); Ca (2);
  13. 7g6x (Zn: 1) - 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: Ca (2); Na (2); Cl (2);
  14. 7g6y (Zn: 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); Ca (1); K (1); Cl (1);
  15. 7g6z (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-7-[(4- Fluorophenyl)Methyl]-9-Methylpurin-8-One
    Other atoms: Cl (2); K (1); Ca (1); Na (1); F (1);
  16. 7g70 (Zn: 1) - 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: Ca (2); Na (2); Cl (1);
  17. 7g71 (Zn: 1) - 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); K (1); Ca (2);
  18. 7g72 (Zn: 1) - 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: Ca (2); Na (2); Cl (3);
  19. 7g73 (Zn: 1) - 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); Ca (2); K (1); Cl (2);
  20. 7g74 (Zn: 1) - 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); Ca (2); K (1); Cl (1);
  21. 7g75 (Zn: 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: Ca (1); Na (1); Cl (2); K (1); F (3);
  22. 7g76 (Zn: 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: Cl (2); K (1); Ca (1); Na (1);
  23. 7g77 (Zn: 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: Ca (1); Na (1); Cl (2); K (1);
  24. 7g78 (Zn: 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); K (1); Ca (1); Na (1);
  25. 7g79 (Zn: 1) - 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); K (1); Ca (2); Na (1);
  26. 7g7a (Zn: 1) - 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); Na (1); Ca (3);
  27. 7g7b (Zn: 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); Ca (1); Na (1); Cl (1); K (1);
  28. 7g7c (Zn: 1) - 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); Cl (2); Na (1); Ca (2); F (1);
  29. 7g7d (Zn: 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: Cl (1); K (1); Ca (1); Na (2);
  30. 7g7e (Zn: 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); Ca (1); Na (1); Cl (1); K (1);
  31. 7g7f (Zn: 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: K (1); Ca (1); Na (1);
  32. 7g7g (Zn: 1) - 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: Ca (2); Na (2); Cl (2);
  33. 7g7h (Zn: 1) - 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); Na (1); Ca (2);
  34. 7g7i (Zn: 1) - 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); Ca (2); Cl (1);
  35. 7g7j (Zn: 1) - 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: Ca (2); Na (1); Cl (1); K (1); F (4);
  36. 7g7k (Zn: 1) - 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); K (1); Ca (2); Na (1);
  37. 7g7l (Zn: 1) - 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); K (1); Ca (2); Na (1);
  38. 7g7m (Zn: 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: Ca (1); Na (2); Cl (3);
  39. 7g7n (Zn: 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); Na (1); Ca (1);
  40. 7g7o (Zn: 1) - 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: Ca (2); Na (1); Cl (1); K (1);
Page generated: Mon Dec 15 11:41:25 2025

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