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TitleCrystal Structure of a human FABP4 binding site mutated to that of FABP5 complex
Journal, issue, pagesTo be published
Publish dateApr 27, 2023 (structure data deposition date)
AuthorsObst, U. / Magnone, C. / Kuhn, B. / Rudolph, M.G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution0.84 - 1.74 Å
Structure data

PDB-7fvz:
Crystal Structure of human FABP4 in complex with (E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methyl-hex-4-enoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7fwf:
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, i.e. SMILES c1(c(nc(c(c1)C(=O)O)C(F)(F)F)OCC(F)(F)F)C1CCCCC1 with IC50=0.733066 microM
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-7fwv:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1(c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1CCCC1)C with IC50=0.0609504 microM
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-7fwx:
Crystal Structure of human FABP4 binding site mutated to that of FABP5
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-7fx2:
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, i.e. SMILES N(C(=O)C1=C(CCCC1)C(=O)O)C1=C(C2=NC(=CS2)C)C2=C(S1)CC(CC2)(F)F with IC50=0.0587459 microM
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-7fxl:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with myristic acid
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7fxs:
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, i.e. SMILES c1(c(nc(c(c1)C(=O)O)C(F)(F)F)OCC(F)(F)F)Oc1ccccc1 with IC50=2.33933 microM
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-7fy4:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES N1C(=NN=N1)c1c(nc(c(c1c1ccccc1)C)Cc1ccccc1)C(C)(C)C with IC50=0.0608835 microM
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-7fy9:
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, i.e. SMILES c1(c(nc(c(c1c1ccc(cc1)F)C1=NN=NN1)C1(CCCC1)COC)C1CCCC1)C with IC50=0.14164 microM
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-7fyh:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-fluoro-1,3-benzothiazol-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

PDB-7fym:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid, i.e. SMILES c1(C(=O)CC(CC(=O)O)(C)C)cc(c(cc1)C)Br with IC50=5.1 microM
Method: X-RAY DIFFRACTION / Resolution: 1.21 Å

PDB-7fzt:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2S)-2-[(3,4-dichlorobenzoyl)amino]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@@H]([C@@H](C1)C(=O)O)NC(=O)c1cc(c(cc1)Cl)Cl with IC50=15.8182 microM
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7fzu:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-(indole-1-carbonylamino)benzoic acid, i.e. SMILES c12N(C(=O)Nc3c(cccc3)C(=O)O)C=Cc1cccc2 with IC50=18.1696 microM
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-7g0c:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-methoxyacetic acid, i.e. SMILES c1c(c(c(cc1)OCc1ccccc1Cl)OCc1c(cccc1)Cl)[C@@H](C(=O)O)OC with IC50=1.1 microM
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-7g0o:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid, i.e. SMILES C1(=C(CCCC1)C(=O)NC1=C(C(=C(C)S1)C)C1=NC(=NO1)C1CC1)C(=O)O with IC50=0.0950978 microM
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

PDB-7g0x:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with isoquinolin-3-amine
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-7g0z:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-4-carboxylic acid, i.e. SMILES S1C(=C(C2=NC(=NO2)C2CC2)C2=C1CCCC2)NC(=O)C1=C(CCOC1)C(=O)O with IC50=0.48537 microM
Method: X-RAY DIFFRACTION / Resolution: 0.84 Å

PDB-7g12:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1=C(C=CS1)C with IC50=2.97112 microM
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

PDB-7g13:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylic acid, i.e. SMILES S1C(=C(C2=NC(=NO2)C2CC2)C2=C1CCCC2)NC(=O)C1=C(COCC1)C(=O)O with IC50=0.119472 microM
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7g15:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2S)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@H]([C@H](C1)C(=O)O)COc1cc(c(cc1)Cl)Cl with IC50=6.03742 microM
Method: X-RAY DIFFRACTION / Resolution: 1.28 Å

PDB-7g1m:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2R)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1(=C(C2=C(S1)CCCC2)C1=NC(=NO1)C)NC(=O)[C@@H]1[C@H](CCCC1)C(=O)O with IC50=0.365 microM
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

PDB-7g1p:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-chloro-5-fluoro-1H-benzimidazole
Method: X-RAY DIFFRACTION / Resolution: 1.28 Å

PDB-7g1w:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid, i.e. SMILES C(=O)(Nc1cc(cc(c1)Cl)Cl)CC(CC(=O)O)(C)C with IC50=4.4 microM
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

Chemicals

ChemComp-IZ7:
(4E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methylhex-4-enoic acid

ChemComp-SO4:
SULFATE ION

ChemComp-FMT:
FORMIC ACID

ChemComp-HOH:
WATER

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-MQF:
5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid

ChemComp-Q1I:
(3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine

ChemComp-QJQ:
2-{[(3M)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid

ChemComp-MYR:
MYRISTIC ACID

ChemComp-TXO:
5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid

ChemComp-UUX:
(2R,3S,4S)-6-benzyl-2-tert-butyl-5-methyl-4-phenyl-3-(1H-tetrazol-5-yl)-1,2,3,4-tetrahydropyridine

ChemComp-K7C:
(5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine

ChemComp-FBB:
6-fluoro-1,3-benzothiazol-2-amine

ChemComp-W8N:
5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-WHZ:
(1R,2S)-2-(3,4-dichlorobenzamido)cyclohexane-1-carboxylic acid

ChemComp-NC0:
2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-WA9:
(2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid

ChemComp-WKW:
2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid

ChemComp-WLX:
isoquinolin-3-amine

ChemComp-WMB:
5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid

ChemComp-WER:
(3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine

ChemComp-WJH:
4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid

ChemComp-WYO:
(1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid

ChemComp-WOU:
(1R,2S)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid

ChemComp-WPK:
6-chloro-5-fluoro-1H-benzimidazole

ChemComp-W90:
5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid

Source
  • homo sapiens (human)
KeywordsLIPID BINDING PROTEIN / FATTY ACID BINDING PROTEIN / CYTOPLASM / LIPID-BINDING / TRANSPORT / PROTEIN BINDING

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