Calcium in PDB, part 311 (files: 12401-12440),
PDB 7f9g-7g2q
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: 12401-12440 (PDB 7f9g-7g2q).
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7f9g (Ca: 4) - Thrombocorticin in Complex with CA2+ and Fucose
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7f9j (Ca: 2) - Thrombocorticin Q25K in Complex with CA2+
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7f9q (Ca: 1) - Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor L97 and Febrifugine
Other atoms:
F (2);
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7f9u (Ca: 3) - Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor T35 and Halofuginone
Other atoms:
F (4);
Br (7);
Cl (12);
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7fag (Ca: 1) - Room Temperature Structure of Elastase with High-Strength Agarose Hydrogel
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7fbg (Ca: 1) - Kinetic and Structural Analysis By Peptidoglycan Editing Factor From Bacillus Cereus Atcc 14579
Other atoms:
Zn (2);
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7fbl (Ca: 3) - Thrombocorticin in Complex with CA2+ and Mannose
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7fc8 (Ca: 1) - Crystal Structure of the Apo Enoyl-Acp-Reductase (Fabi) From Moraxella Catarrhalis
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7fcm (Ca: 1) - Crystal Structure of Moraxella Catarrhalis Enoyl-Acp-Reductase (Fabi) in Complex with Nad and Triclosan
Other atoms:
Cl (6);
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7fe1 (Ca: 4) - Crystal Structure of GH92 Alpha-1,2-Mannosidase From Enterococcus Faecalis Atcc 10100 in Complex with Methyl Alpha-1,2-C-Mannobioside
Other atoms:
Na (4);
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7fe2 (Ca: 4) - Crystal Structure of the Mutant E494Q of GH92 Alpha-1,2-Mannosidase From Enterococcus Faecalis Atcc 10100 in Complex with Alpha-1,2- Mannobiose
Other atoms:
Na (4);
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7ffn (Ca: 1) - Cryo-Em Structure of Veev Vlp-LDLRAD3-D1 Complex at the 5-Fold Axes
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7ffp (Ca: 1) - Crystal Structure of Di-Peptidase-E From Xenopus Laevis
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7fgb (Ca: 2) - A Naturally-Occurring Neuraminidase-Inhibitors-Resistant Na From Asiatic Toad Influenza B-Like Virus
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7fgc (Ca: 2) - A Naturally-Occurring Neuraminidase-Inhibitors-Resistant Na From Asiatic Toad Influenza B-Like Virus
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7fgd (Ca: 2) - A Naturally-Occurring Neuraminidase-Inhibitors-Resistant Na From Asiatic Toad Influenza B-Like Virus
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7fge (Ca: 8) - A Naturally-Occurring Neuraminidase-Inhibitors-Resistant Na From Asiatic Toad Influenza B-Like Virus
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7fgz (Ca: 1) - Marine Bacterial GH16 Hydrolase
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7fh6 (Ca: 12) - Friedel-Crafts Alkylation Enzyme Cylk
Other atoms:
Cl (1);
Mg (3);
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7fh7 (Ca: 12) - Friedel-Crafts Alkylation Enzyme Cylk Mutant Y37F
Other atoms:
Cl (7);
F (3);
Mg (4);
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7fh8 (Ca: 12) - Friedel-Crafts Alkylation Enzyme Cylk Mutant H391A
Other atoms:
Cl (7);
F (1);
Mg (5);
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7fhk (Ca: 4) - Structure of ATTPC1 with 1 Mm CA2+
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7fhl (Ca: 4) - Structure of ATTPC1 with 50 Mm CA2+
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7fhn (Ca: 6) - Structure of ATTPC1 D240A/D454A/E528A Mutant with 1 Mm CA2+
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7fho (Ca: 6) - Structure of ATTPC1 D240A/D454A/E528A Mutant with 50 Mm CA2+
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7fio (Ca: 4) - Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Monovalent Galactosidic Inhibitor
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7fjh (Ca: 4) - Leca From Pseudomonas Aeruginosa in Complex with 4-Phenylbutyryl Hydroxamic Acid (Cas: 32153-46-1)
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7g2e (Ca: 2) - 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);
Zn (1);
Cl (2);
Na (2);
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7g2f (Ca: 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);
K (1);
Zn (1);
Cl (1);
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7g2g (Ca: 2) - 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);
K (1);
Cl (1);
Zn (1);
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7g2h (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]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:
Zn (1);
K (1);
Na (1);
F (4);
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7g2i (Ca: 2) - 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);
Na (2);
Cl (1);
Zn (1);
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7g2j (Ca: 2) - 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);
Zn (1);
Cl (1);
F (1);
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7g2k (Ca: 2) - 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:
Na (2);
Zn (1);
Cl (1);
F (1);
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7g2l (Ca: 2) - 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);
Zn (1);
Na (2);
F (1);
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7g2m (Ca: 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);
Cl (1);
Zn (1);
F (4);
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7g2n (Ca: 2) - 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);
Zn (1);
Na (2);
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7g2o (Ca: 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);
Zn (1);
Na (1);
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7g2p (Ca: 2) - 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);
K (1);
Zn (1);
Cl (1);
F (1);
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7g2q (Ca: 2) - 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:
Na (1);
Zn (1);
Cl (1);
K (1);
Page generated: Sat Feb 15 16:24:04 2025
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