Fluorine in PDB, part 186 (files: 7401-7440),
PDB 7fw7-7g2p
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: 7401-7440 (PDB 7fw7-7g2p).
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7fw7 (F: 1) - Crystal Structure of Human FABP4 in Complex with 2-[(3-Chloro-4- Fluorophenyl)Carbamoyl]Cyclohexane-1-Carboxylic Acid
Other atoms:
Cl (1);
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7fwd (F: 1) - Crystal Structure of Human FABP4 in Complex with 3-[1-(4- Carbamoylphenyl)-5-(4-Fluorophenyl)Pyrrol-2-Yl]Propanoic Acid
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7fwf (F: 6) - Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Cyclohexyl-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid
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7fwj (F: 6) - Crystal Structure of Human FABP4 in Complex with 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid
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7fwz (F: 3) - Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid
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7fx2 (F: 4) - Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 2-[[6,6-Difluoro-3-(4-Methyl-1,3-Thiazol-2-Yl)-5,7- Dihydro-4H-1-Benzothiophen-2-Yl]Carbamoyl]Cyclohexene-1-Carboxylic Acid
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7fx5 (F: 2) - Crystal Structure of Human FABP4 in Complex with 5-[[3-(3-Cyclopropyl- 1,2,4-Oxadiazol-5-Yl)-6,6-Difluoro-5,7-Dihydro-4H-1-Benzothiophen-2- Yl]Carbamoyl]-3,6-Dihydro-2H-Pyran-4-Carboxylic Acid
Other atoms:
Cl (1);
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7fxg (F: 12) - Crystal Structure of Human FABP4 in Complex with 2-Chloro-4,6- Bis(Trifluoromethylsulfanyl)Phenol
Other atoms:
Cl (3);
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7fxs (F: 6) - Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid
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7fxy (F: 2) - Crystal Structure of Human FABP4 in Complex with (4-Chlorophenyl) Methyl 5-Fluoro-2,4-Dioxo-1H-Pyrimidine-6-Carboxylate
Other atoms:
Cl (2);
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7fy8 (F: 24) - Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid
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7fy9 (F: 1) - Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 2-Cyclopentyl-4-(4-Fluorophenyl)-6-[1- (Methoxymethyl)Cyclopentyl]-3-Methyl-5-(1H-Tetrazol-5-Yl)Pyridine
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7fyf (F: 1) - Crystal Structure of Human FABP4 in Complex with 4-(4-Fluorophenyl)-2- Piperidin-1-Yl-3-(1H-Tetrazol-5-Yl)-7,8-Dihydro-5H-Pyrano[4,3- B]Pyridine
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7fyh (F: 1) - Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 6-Fluoro-1,3-Benzothiazol-2-Amine
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7fyq (F: 6) - Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid
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7fyy (F: 12) - Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol
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7fz2 (F: 6) - Crystal Structure of Human FABP4 in Complex with [3-Oxo-5-[4- (Trifluoromethyl)Phenyl]Cyclohexen-1-Yl] Acetate
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7fz4 (F: 5) - Crystal Structure of Human FABP4 in Complex with 6-(Difluoromethyl)-4- Isobutyl-5-Methoxycarbonyl-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid
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7fzh (F: 2) - Crystal Structure of Human FABP4 in Complex with 4-[[3-(3-Cyclopropyl- 1,2,4-Oxadiazol-5-Yl)-6,6-Difluoro-5,7-Dihydro-4H-1-Benzothiophen-2- Yl]Carbamoyl]-3,6-Dihydro-2H-Pyran-5-Carboxylic Acid
Other atoms:
Cl (1);
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7g03 (F: 1) - Crystal Structure of Human FABP4 in Complex with 6-Fluoro-1,3- Benzothiazol-2-Amine
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7g05 (F: 6) - Crystal Structure of Human FABP4 in Complex with 2,6-Dichloro-4-(1,1, 1,3,3,3-Hexafluoro-2-Hydroxypropan-2-Yl)Phenol
Other atoms:
Cl (2);
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7g0i (F: 6) - Crystal Structure of Human FABP4 in Complex with 5-Phenoxy-6-(2,2,2- Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid
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7g0t (F: 3) - Crystal Structure of Human FABP4 in Complex with 1-[[4-Chloro-2- (Trifluoromethyl)Phenyl]Carbamoylamino]Cyclopentane-1-Carboxylic Acid
Other atoms:
Cl (1);
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7g0v (F: 3) - Crystal Structure of Human FABP4 in Complex with Rac-(1R,2S)-2-[[3- (Trifluoromethyl)Phenoxy]Methyl]Cyclohexane-1-Carboxylic Acid
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7g18 (F: 2) - Crystal Structure of Human FABP4 in Complex with 4-(4-Chloro-3- Fluorophenoxy)-2-(3,4-Dichlorophenyl)-2-Methylbutanoic Acid
Other atoms:
Cl (6);
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7g1h (F: 6) - Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid
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7g1i (F: 6) - Crystal Structure of Human FABP4 in Complex with 5-(4-Chlorophenyl)-6- (2,2,2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid
Other atoms:
Cl (1);
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7g1k (F: 2) - Crystal Structure of Human FABP4 in Complex with 4-(4-Fluorophenyl) Sulfanyl-6-Methyl-2-Phenylpyrimidine-5-Carboxylic Acid
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7g1p (F: 1) - Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 6-Chloro-5-Fluoro-1H-Benzimidazole
Other atoms:
Cl (1);
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7g2e (F: 1) - 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:
Zn (1);
Cl (2);
Ca (2);
Na (2);
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7g2f (F: 3) - 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:
Ca (1);
K (1);
Zn (1);
Cl (1);
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7g2g (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]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:
Na (1);
Ca (2);
K (1);
Cl (1);
Zn (1);
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7g2h (F: 4) - 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);
Ca (1);
Na (1);
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7g2i (F: 4) - 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:
Ca (2);
Na (2);
Cl (1);
Zn (1);
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7g2j (F: 1) - 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);
Ca (2);
Zn (1);
Cl (1);
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7g2k (F: 1) - 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:
Ca (2);
Na (2);
Zn (1);
Cl (1);
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7g2l (F: 1) - 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);
Ca (2);
Na (2);
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7g2m (F: 4) - 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);
Ca (1);
Cl (1);
Zn (1);
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7g2n (F: 4) - 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:
Zn (1);
Na (2);
Ca (2);
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7g2p (F: 1) - 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);
Ca (2);
K (1);
Zn (1);
Cl (1);
Page generated: Tue Jul 15 19:42:51 2025
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