Calcium in PDB, part 312 (files: 12441-12480),
PDB 7g2r-7g3u
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: 12441-12480 (PDB 7g2r-7g3u).
-
7g2r (Ca: 2) - 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);
Zn (1);
Na (1);
-
7g2s (Ca: 2) - 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:
Na (1);
Zn (1);
K (1);
F (3);
-
7g2t (Ca: 2) - 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);
Zn (1);
Na (1);
-
7g2u (Ca: 2) - 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);
Zn (1);
K (1);
Na (1);
-
7g2v (Ca: 2) - 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);
Zn (1);
Cl (2);
Na (1);
-
7g2w (Ca: 3) - 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);
Zn (1);
Na (1);
-
7g2x (Ca: 2) - 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);
Zn (1);
K (1);
Na (1);
-
7g2y (Ca: 2) - 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);
Zn (1);
Cl (1);
K (1);
Na (1);
-
7g2z (Ca: 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:
Zn (1);
Cl (1);
Na (2);
F (1);
-
7g30 (Ca: 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);
Zn (1);
Cl (1);
K (1);
Na (1);
-
7g31 (Ca: 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:
Zn (1);
Cl (1);
Na (2);
Br (2);
F (2);
-
7g32 (Ca: 2) - 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);
Zn (1);
Na (2);
-
7g33 (Ca: 2) - 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:
Na (2);
Cl (2);
Zn (1);
-
7g34 (Ca: 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);
Zn (1);
Na (1);
-
7g35 (Ca: 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:
Na (2);
Zn (1);
Cl (2);
-
7g36 (Ca: 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:
Zn (1);
Cl (1);
K (1);
Na (1);
-
7g37 (Ca: 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);
K (1);
Zn (1);
Cl (2);
-
7g38 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-[3-[[(4- Bromophenyl)Methylamino]Methyl]Indol-1-Yl]-N-Methylpropanamide
Other atoms:
Na (2);
Zn (1);
Br (1);
-
7g39 (Ca: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-[(4-Chloro-5- Methyl-2-Propan-2-Ylphenoxy)Methyl]-1H-Indazole, I.E. Smiles C(C1=NNC2C1CCCC2)OC1CC(C(CC1C(C)C)Cl)C with IC50=0.065046 Microm
Other atoms:
Cl (2);
Zn (1);
K (1);
Na (1);
-
7g3a (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Methyl-4-[(5-Oxo-4-Propan-2-Yl-1H-1,2,4-Triazol-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C(C1=Nnc(=O)N1C(C)C) OC1CC(C(CC1C(C)(C)C)C#N)C with IC50=0.0371228 Microm
Other atoms:
Zn (1);
Na (2);
-
7g3b (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Methylsulfonylphenoxy)Methyl]-4-Methyl-1H-1,2,4-Triazol-5-One, I.E. Smiles O(C1CCC(CC1C(C)(C)C)S(=O)(=O)C)CC1=Nnc(=O)N1C with IC50=3.84238 Microm
Other atoms:
Zn (1);
Na (2);
-
7g3c (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[8-[(4-Fluorophenyl)Methyl]-3,4-Dihydro-1H- Isoquinolin-2-Yl]Ethanone, I.E. Smiles FC1CCC(CC1)CC1C2CN(C(=O) CC3CCC(Cl)C(Cl)C3)CCC2CCC1 with IC50=0.769073 Microm
Other atoms:
F (1);
Na (2);
Zn (1);
Cl (3);
-
7g3d (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 4-Tert-Butyl-2- Chloro-5-(1H-Pyrazolo[3,4-B]Pyridin-3-Ylmethoxy)Benzonitrile, I.E. Smiles Cc(C)(C)C1CC(Cl)C(C#N)CC1OCC1=NNC2NCCCC12 with IC50=0.0201187 Microm
Other atoms:
Zn (1);
Cl (2);
Na (2);
-
7g3e (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Methyl-4-[[3-(2-Oxa-7-Azaspiro[4.4]Nonane-7-Carbonyl)-1H-Pyrazol-5- Yl]Methoxy]Benzonitrile, I.E. Smiles CC1CC(C(CC1C#N)C(C)(C)C) OCC1=Cc(=NN1)C(=O)N1CC[C@]2(CCOC2)C1 with IC50=0.00824801 Microm
Other atoms:
Na (1);
Zn (1);
Cl (2);
K (1);
-
7g3f (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-3-Methylimidazole-4-Carbonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C)OCC1=Nc=C(N1C)C#N)Cl)C#N with IC50=0.0496453 Microm
Other atoms:
Zn (1);
Cl (2);
Na (2);
-
7g3g (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Methyl-4-[(2-Oxo-1H-Pyridin-3-Yl)Methoxy]Benzonitrile, I.E. Smiles N#CC1CC(C(C)(C)C)C(OCC2=Cc=CNC2=O)CC1C with IC50=0.0896883 Microm
Other atoms:
Na (2);
Cl (1);
Zn (1);
-
7g3h (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with [2-[[(2R)-5-Chloro- 2,3-Dihydro-1H-Inden-2-Yl]Amino]Pyrimidin-5-Yl]-(6-Oxa-1- Azaspiro[3.3]Heptan-1-Yl)Methanone, I.E. Smiles CLC1CCC2C(C1) C[C@@H](C2)NC1NCC(CN1)C(=O)N1CCC21COC2 with IC50=0.0678127 Microm
Other atoms:
K (1);
Cl (3);
Zn (1);
Na (1);
-
7g3i (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with (6-Methylsulfonyl- 1,6-Diazaspiro[3.3]Heptan-1-Yl)-[2-[[3-Propan-2-Yl-5- (Trifluoromethoxy)Phenyl]Methylamino]Pyrimidin-5-Yl]Methanone, I.E. Smiles Cc(C)C1CC(Cc(C1)Oc(F)(F)F)CNC1NCC(CN1)C(=O)N1CCC21CN(C2)S(=O) (=O)C with IC50=0.018213 Microm
Other atoms:
Na (1);
Cl (1);
Zn (1);
K (1);
F (3);
-
7g3j (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[[1-Methyl-5-(6-Oxa-1-Azaspiro[3.3]Heptane-1-Carbonyl) Imidazol-2-Yl]Methoxy]Benzonitrile, I.E. Smiles CLC1C(C#N)Cc(C(C)(C) C)C(C1)OCC1=Nc=C(C(=O)N2C3(CC2)COC3)N1C with IC50=0.124297 Microm
Other atoms:
Cl (1);
Zn (1);
K (1);
Na (1);
-
7g3k (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 5-Tert-Butyl-2- Chloro-4-[(7-Methyl-8-Oxo-5,6-Dihydroimidazo[1,5-A]Pyrazin-3-Yl) Methoxy]Benzonitrile, I.E. Smiles C1C(C(Cc(C1C(C)(C)C) OCC1=Nc=C2N1CCN(C2=O)C)Cl)C#N with IC50=0.416172 Microm
Other atoms:
K (1);
Zn (1);
Cl (1);
Na (1);
-
7g3l (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-N,3-Dimethylimidazole-4-Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C)C(C1)OCC1=Nc=C(C(=O)Nc)N1C with IC50=0.0853541 Microm
Other atoms:
K (1);
Zn (1);
Cl (1);
Na (1);
-
7g3m (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with 2-[(2-Tert-Butyl-5- Chloro-4-Cyanophenoxy)Methyl]-3-Methyl-N-(Oxetan-3-Yl)Imidazole-4- Carboxamide, I.E. Smiles CLC1C(C#N)Cc(C(C)(C)C)C(C1)OCC1=Nc=C(C(=O) NC2COC2)N1C with IC50=0.0161695 Microm
Other atoms:
Na (1);
K (1);
Zn (1);
Cl (1);
-
7g3n (Ca: 2) - Crystal Structure of Rat Autotaxin in Complex with [2-[[(2R)-5-Chloro- 2,3-Dihydro-1H-Inden-2-Yl]Amino]Pyrimidin-5-Yl]-(6-Hydroxy-6-Methyl- 1-Azaspiro[3.3]Heptan-1-Yl)Methanone, I.E. Smiles CC1(O) CC2(CCN2C(=O)C3CNC(N[C@@H]4CC5CCC(Cl)CC5C4)NC3)C1 with IC50=0.0155951 Microm
Other atoms:
Na (1);
K (1);
Zn (1);
Cl (1);
-
7g3o (Ca: 2) - 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);
Zn (1);
Na (1);
-
7g3p (Ca: 2) - 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);
Zn (1);
K (1);
Na (1);
-
7g3q (Ca: 2) - 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:
Na (1);
Cl (3);
Zn (1);
K (1);
-
7g3r (Ca: 2) - 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:
Na (2);
Zn (1);
-
7g3s (Ca: 2) - 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:
Zn (1);
Cl (2);
Na (2);
-
7g3t (Ca: 2) - 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);
Zn (1);
K (1);
Na (1);
-
7g3u (Ca: 2) - 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:
Na (1);
Cl (3);
Zn (1);
K (1);
Page generated: Sat Feb 15 16:24:06 2025
|