Fluorine in PDB, part 188 (files: 7481-7520),
PDB 7g65-7gb3
Experimental structures of coordination spheres of Fluorine (F) in bioorganic
molecules from X-Ray and NMR experiments. Coordination spheres were calculated with 5.0 Angstroms radius
around Fluorine atoms. PDB files: 7481-7520 (PDB 7g65-7gb3).
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7g65 (F: 3) - 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);
Zn (1);
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7g6a (F: 6) - 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:
Zn (1);
Ca (2);
Na (2);
-
7g6d (F: 3) - 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);
Zn (1);
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7g6k (F: 3) - 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:
Zn (1);
Cl (1);
Ca (2);
Na (2);
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7g6y (F: 2) - 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:
Na (1);
Ca (1);
K (1);
Zn (1);
Cl (1);
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7g6z (F: 1) - Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-7-[(4- Fluorophenyl)Methyl]-9-Methylpurin-8-One
Other atoms:
Zn (1);
Cl (2);
K (1);
Ca (1);
Na (1);
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7g74 (F: 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:
Na (1);
Ca (2);
K (1);
Zn (1);
Cl (1);
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7g75 (F: 3) - 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);
Zn (1);
K (1);
-
7g78 (F: 3) - 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:
Cl (2);
Zn (1);
K (1);
Ca (1);
Na (1);
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7g7b (F: 3) - 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:
Ca (1);
Na (1);
Zn (1);
Cl (1);
K (1);
-
7g7c (F: 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);
Zn (1);
Cl (2);
Na (1);
Ca (2);
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7g7e (F: 3) - 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:
Ca (1);
Na (1);
Zn (1);
Cl (1);
K (1);
-
7g7h (F: 3) - 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:
K (1);
Cl (1);
Zn (1);
Na (1);
Ca (2);
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7g7j (F: 4) - 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);
Zn (1);
K (1);
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7g7p (F: 3) - Crystal Structure of Rat Autotaxin in Complex with 3-Bromo-5-[4- (Trifluoromethyl)Phenyl]Pyrazin-2-Amine
Other atoms:
K (1);
Cl (1);
Zn (1);
Na (1);
Ca (1);
Br (2);
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7g7s (F: 6) - Crystal Structure of Rat Autotaxin in Complex with 4-Methyl-3-[[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenoxy]Methyl]-1H-1, 2,4-Triazol-5-One, I.E. Smiles C(C1CC(C(F)(F)F)CCC1OCC1=Nnc(=O)N1C) N1N=C(N=N1)C with IC50=2.52664 Microm
Other atoms:
Zn (1);
Cl (1);
K (1);
Ca (1);
Na (1);
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7g7u (F: 1) - Crystal Structure of Rat Autotaxin in Complex with 4-[(3AR,6AR)-5-[2- Cyclopropyl-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]-3- Fluorobenzenesulfonamide, I.E. Smiles C1(Ccc(CC1F)S(=O)(=O)N)C(=O) N1C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(Nc(C1)OCC1CCOCC1)C1CC1 with IC50=0.00563561 Microm
Other atoms:
K (1);
Zn (1);
Na (1);
Ca (2);
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7g7v (F: 4) - 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]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm
Other atoms:
Zn (1);
Cl (1);
Ca (2);
Na (2);
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7g7w (F: 3) - Crystal Structure of Rat Autotaxin in Complex with 4-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazine-1-Carbonyl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C(=O)C1CCC(CC1)S(=O)(=O)N) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0212583 Microm
Other atoms:
Na (2);
Ca (2);
Cl (1);
Zn (1);
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7g7x (F: 3) - Crystal Structure of Rat Autotaxin in Complex with N-Methyl-3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-[2-(4- Sulfamoylphenoxy)Ethyl]Propanamide, I.E. Smiles CC1=Nn(N=N1) CC1CC(C(F)(F)F)CCC1CCC(=O)N(CCOC1CCC(CC1)S(=O)(=O)N)C with IC50=0.259045 Microm
Other atoms:
K (1);
Zn (1);
Na (1);
Ca (2);
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7g7y (F: 3) - Crystal Structure of Rat Autotaxin in Complex with 4-[[1-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Methyl]Benzenesulfonamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F)CCC1CCC(=O)N1CC[C@@H](CC1) CC1CCC(CC1)S(=O)(=O)N with IC50=0.0117234 Microm
Other atoms:
Na (1);
Ca (2);
K (1);
Cl (1);
Zn (1);
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7g7z (F: 7) - 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]Sulfanylbenzoic Acid
Other atoms:
Na (2);
Ca (2);
Zn (1);
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7g8a (F: 1) - ARHGEF2 Pandda Analysis Group Deposition -- ARHGEF2 and Rhoa in Complex with Z100642432
Other atoms:
Br (1);
-
7g8c (F: 2) - ARHGEF2 Pandda Analysis Group Deposition -- ARHGEF2 and Rhoa in Complex with Z1037511924
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7g8f (F: 3) - ARHGEF2 Pandda Analysis Group Deposition -- ARHGEF2 and Rhoa in Complex with Z1079168976
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7g8i (F: 2) - ARHGEF2 Pandda Analysis Group Deposition -- ARHGEF2 and Rhoa in Complex with Z1198316457
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7g8j (F: 2) - ARHGEF2 Pandda Analysis Group Deposition -- ARHGEF2 and Rhoa in Complex with Z1216861874
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7g8t (F: 1) - ARHGEF2 Pandda Analysis Group Deposition -- ARHGEF2 and Rhoa in Complex with Z1273312142
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7g94 (F: 3) - ARHGEF2 Pandda Analysis Group Deposition -- ARHGEF2 and Rhoa in Complex with Z1575337975
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7g9k (F: 3) - Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z1262246195
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7g9m (F: 1) - Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z44584886
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7g9n (F: 1) - Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z57821475
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7g9p (F: 1) - Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z1619958679
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7g9r (F: 2) - Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z385450668
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7g9u (F: 1) - Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z55222357
-
7ga0 (F: 3) - Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z2048325751
-
7ga7 (F: 1) - Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z85933875
-
7gal (F: 3) - Pandda Analysis Group Deposition -- Crystal Structure of MAP1LC3B in Complex with Z291279160
Other atoms:
Cl (1);
-
7gan (F: 3) - Pandda Analysis Group Deposition -- Crystal Structure of MAP1LC3B in Complex with Z56767614
Other atoms:
Cl (1);
-
7gb3 (F: 1) - Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Dav-Cri-3EDB475E-6 (Mpro-X10172)
Other atoms:
Cl (1);
Page generated: Tue Feb 25 09:26:26 2025
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