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Zinc in PDB, part 446 (files: 17801-17840), PDB 7g5h-7g6k

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: 17801-17840 (PDB 7g5h-7g6k).
  1. 7g5h (Zn: 2) - Crystal Structure of Rat Autotaxin in Complex with 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]Propan-1-One, I.E. Smiles N1(C[C@H]2[C@H](C1)Cn(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) CCC1CCC(CC1)Oc(F)(F)F with IC50=0.0098589 Microm
    Other atoms: F (3); Ca (1);
  2. 7g5i (Zn: 2) - Crystal Structure of Rat Autotaxin in Complex with Rac-(E)-1-[Rac- (3AR,8AS)-2-(1,4,6,7-Tetrahydropyrazolo[4,3-C]Pyridine-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) N1CCC2=C(C1)C=NN2 with IC50=1.45741 Microm
    Other atoms: F (3); Ca (1);
  3. 7g5j (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with (7E)-7-[(4- Bromophenyl)Methylidene]-12H-Isoquinolino[2,3-A]Quinazolin-5-One, I.E. Smiles N12C(=Nc(=O)C3C1CCCC3)/C(=C/C1CCC(CC1)Br)/C1C(C2)CCCC1 with IC50=0.173306 Microm
    Other atoms: K (1); Na (1); Ca (1); Br (1);
  4. 7g5k (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 Microm
    Other atoms: Na (1); Ca (1); K (1); Cl (3);
  5. 7g5l (Zn: 2) - Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm
    Other atoms: Ca (1); F (9);
  6. 7g5m (Zn: 2) - Crystal Structure of Rat Autotaxin in Complex with Rac-(E)-1-[Rac- (3AR,8AS)-2-(1,4,6,7-Tetrahydrotriazolo[4,5-C]Pyridine-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) N1CCC2=C(C1)N=NN2 with IC50=0.0280543 Microm
    Other atoms: F (3); Ca (1);
  7. 7g5n (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2R,6S,7S)-9-(4-Methoxynaphthalene-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(C2C(C1)CCCC2)Oc with IC50=0.0878229 Microm
    Other atoms: Cl (1); Ca (3); Na (2);
  8. 7g5o (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate
    Other atoms: Cl (6); Ca (1);
  9. 7g5p (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with N-[(1R,3S)-3-[(2S)- 2-Benzyl-4-[2-(Methylamino)-2-Oxoethyl]-3-Oxopiperazine-1- Carbonyl]Cyclopentyl]-4-Chloro-3-(Trifluoromethyl)Benzamide, I.E. Smiles C1[C@@H](Cc[C@@H]1C(=O)N1CCN(C(=O)[C@@H]1CC1CCCCC1)Cc(=O)Nc) Nc(=O)C1CCC(C(C1)C(F)(F)F)Cl with IC50=0.17269 Microm
    Other atoms: Cl (1); Na (2); Ca (1); F (3);
  10. 7g5q (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with (3S)-3-[[2-[2- Methoxy-6-[[Methyl-[(4-Methyl-1,3-Thiazol-2-Yl) Methyl]Amino]Methyl]Phenoxy]Acetyl]Amino]-N-Methyl-3-[3- (Trifluoromethyl)Phenyl]Propanamide, I.E. Smiles C1CC(Cc(C1)C(F)(F) F)[C@H](Cc(=O)Nc)Nc(=O)COC1C(CCCC1CN(CC1=Nc(=CS1)C)C)Oc with IC50=0.814833 Microm
    Other atoms: F (3); Ca (2); Na (2);
  11. 7g5r (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(1R,2R,6S,7S)-9-[5-Cyclopropyl-6-(2,2,2-Trifluoroethoxy) Pyridine-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)C1CC(C(NC1)Occ(F)(F)F)C1CC1 with IC50=0.00395687 Microm
    Other atoms: Ca (2); Na (2); Cl (1); F (3);
  12. 7g5s (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with (4-Cyano-2- Ethoxyphenyl)Methyl (3AS,6AS)-2-(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)OCC1C(Cc(CC1)C#N)Occ)C(=O) C1CCC2C(C1)N=NN2 with IC50=0.122624 Microm
    Other atoms: Na (1); Ca (1); K (1); Cl (1);
  13. 7g5t (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with [3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl 2-(1,4,6,7-Tetrahydrotriazolo[4,5- C]Pyridine-5-Carbonyl)-4,5,7,8-Tetrahydropyrazolo[1,5-D][1, 4]Diazepine-6-Carboxylate, I.E. Smiles C1CN2C(=Cc(=N2)C(=O) N2CCC3=C(C2)N=NN3)CCN1C(=O)OCC1CC(C(CC1)Oc(F)(F)F)F with IC50=0.0113804 Microm
    Other atoms: F (4); Cl (1); Na (3); Ca (2);
  14. 7g5u (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with [(3AS,6AS)-5-[4-(2, 2,2-Trifluoroethoxy)Quinoline-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)C1NC2C(C(C1)Occ(F)(F)F) CCCC2)C(=O)C1CCC2C(C1)N=NN2 with IC50=0.0117937 Microm
    Other atoms: F (3); Na (1); Ca (2); K (1); Cl (1);
  15. 7g5v (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with [3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl 4-[(1H-Benzotriazole-5- Carbonylamino)Methyl]-4-Hydroxypiperidine-1-Carboxylate, I.E. Smiles C1CN(CCC1(O)Cnc(=O)C1CC2C(CC1)Nn=N2)C(=O)OCC1CC(C(CC1)Oc(F)(F)F)F with IC50=0.00632449 Microm
    Other atoms: Cl (1); K (1); Ca (2); Na (1); F (4);
  16. 7g5w (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl 4-[(1H-Benzotriazole-5- Carbonylamino)Methyl]-4-Hydroxypiperidine-1-Carboxylate, I.E. Smiles C1CN(CCC1(O)Cnc(=O)C1CC2C(CC1)Nn=N2)C(=O)OCC1CCC(CC1)Oc(F)(F)F with IC50=0.0117482 Microm
    Other atoms: F (3); Na (1); Ca (1); K (1); Cl (1);
  17. 7g5x (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]-N-(2- Methoxyethyl)Benzamide, I.E. Smiles O(CC1=Nnc(=O)N1C) C1CC(C(CC1C1CC(CCC1)C(=O)Nccoc)Cl)C with IC50=0.0869125 Microm
    Other atoms: Ca (1); Na (2); Cl (3);
  18. 7g5y (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-[[4-Chloro-5- Methyl-2-[3-(Morpholine-4-Carbonyl)Phenyl]Phenoxy]Methyl]-4-Methyl- 1H-1,2,4-Triazol-5-One, I.E. Smiles C1C(C(Cc(C1C1CCCC(C1)C(=O) N1CCOCC1)OCC1=Nnc(=O)N1C)C)Cl with IC50=0.130955 Microm
    Other atoms: Cl (1); Na (2); Ca (2);
  19. 7g5z (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with N-(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)-6-(5-Methylpyrimidin-2-Yl)-5,7- Dihydropyrrolo[3,4-D]Pyrimidin-2-Amine, I.E. Smiles CLC1CC2C(CC1) C[C@@H](C2)NC1NCC2CN(CC2N1)C1NCC(CN1)C with IC50=0.0693825 Microm
    Other atoms: Cl (2); K (1); Ca (2); Na (1);
  20. 7g60 (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [(6-Methylsulfonyl-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2-Yl)Amino]-2, 3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N(C1NC2C(CN1) Cn(S(=O)(=O)C)C2)[C@H]1CC2C(C1)C(Cc(C2)Cl)C#N with IC50=0.00218558 Microm
    Other atoms: K (1); Cl (1); Na (1); Ca (2);
  21. 7g61 (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm
    Other atoms: Na (1); Ca (2); K (1); Cl (1);
  22. 7g62 (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-[[4-Chloro-2-(2- Methoxypyridin-3-Yl)-5-Methylphenoxy]Methyl]-4-Methyl-1H-1,2,4- Triazol-5-One, I.E. Smiles C(C1=Nnc(=O)N1C)OC1CC(C(CC1C1C(NCCC1)Oc) Cl)C with IC50=0.253896 Microm
    Other atoms: Na (2); Ca (1); Cl (2);
  23. 7g63 (Zn: 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: K (1); Ca (1); Na (1);
  24. 7g64 (Zn: 1) - 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); Ca (2); K (1); F (3);
  25. 7g65 (Zn: 1) - Crystal Structure of Rat Autotaxin in Complex with 4-Pyrrolidin-1-Yl- 3-[(E)-2-[4-(Trifluoromethoxy)Phenyl]Ethenyl]Benzamide
    Other atoms: Na (2); Ca (2); F (3);
  26. 7g66 (Zn: 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: Cl (1); Ca (1); Na (2);
  27. 7g67 (Zn: 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); Ca (1); Cl (3);
  28. 7g68 (Zn: 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: Ca (1); Na (2); Cl (2);
  29. 7g69 (Zn: 1) - 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: Ca (2); Na (2);
  30. 7g6a (Zn: 1) - 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: Ca (2); Na (2); F (6);
  31. 7g6b (Zn: 1) - 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: Cl (1); Na (2); Ca (2);
  32. 7g6c (Zn: 1) - 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: Ca (2); Na (2); Cl (1);
  33. 7g6d (Zn: 1) - 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); Ca (2); K (1); Cl (1); F (3);
  34. 7g6e (Zn: 1) - 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: Cl (2); K (1); Ca (2); Na (1);
  35. 7g6f (Zn: 1) - 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: Ca (2); Na (1); Cl (1); K (1);
  36. 7g6g (Zn: 1) - 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: Ca (2); Na (2); Cl (1);
  37. 7g6h (Zn: 1) - 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); Na (2); Ca (2);
  38. 7g6i (Zn: 1) - 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: Cl (2); Na (2); Ca (2);
  39. 7g6j (Zn: 1) - 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); Ca (2); Cl (2);
  40. 7g6k (Zn: 1) - 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); Cl (1); Ca (2); Na (2);
Page generated: Mon Dec 15 11:41:23 2025

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