7fwi

Crystal Structure of human 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 D_max: 77.3 Å Quality: REASONABLE

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Fatty acid-binding protein 5

Homo sapiens

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 1–135	Not recorded	NC0 2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368	Resolution 2.00 Å R-free 0.273
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 1–135	Not recorded	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368	Resolution 2.00 Å R-free 0.273
3	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain C； UniProt 1–135	Not recorded	NC0 2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368	Resolution 2.00 Å R-free 0.273

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 7FWI	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1B56 HUMAN RECOMBINANT EPIDERMAL FATTY ACID BINDING PROTEIN Deposited 1999-01-12	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–135（135 aa）	Not recorded	PLM PALMITIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.05 Å R-free 0.260
1JJJ SOLUTION STRUCTURE OF RECOMBINANT HUMAN EPIDERMAL-TYPE FATTY ACID BINDING PROTEIN Deposited 2001-07-06	Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–135（135 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 5.6；298 K；Ionic strength (raw mmCIF value) 20 mM POTASSIUM PHOSPHATE；Pressure AMBIENT NMR sample composition 1.5-2 MM E-FABP PHOSPHATE BUFFER; 0.05% SODIUM AZIDE	Resolution not provided
4AZM Human epidermal fatty acid-binding protein (FABP5) in complex with the inhibitor BMS-309413 Deposited 2012-06-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–135（135 aa） Chain B 1–135（135 aa）	Not recorded	T4B ((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLYL)OXY)ACETIC ACID × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1.32 M SODIUM CITRATE, 0.1 M HEPES PH 7.0, SATURATED WITH RESPECT TO BMS-309403, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K. CRYOPROTECTION: 28% GLYCEROL IN MOTHER LIQUOR.	Resolution 2.75 Å R-free 0.252
4AZR Human epidermal fatty acid-binding protein (FABP5) in complex with the endocannabinoid anandamide Deposited 2012-06-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–135（135 aa） Chain B 1–135（135 aa）	Not recorded	A9M N-(2-hydroxyethyl)icosanamide × 2 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；25% PEG 3350, 0.1 M HEPES PH 7.5. FABP INCUBATED IN A SOLUTION SATURATED WITH RESPECT TO ANANDAMIDE PRIOR TO CRYSTALLIZATION. CRYPROTECTION: 25% GLYCEROL IN MOTHER LIQUOR.	Resolution 2.95 Å R-free 0.268
4LKP Crystal Structure of Apo Human Epidermal Fatty Acid Binding Protein (FABP5) Deposited 2013-07-08	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–135（135 aa）	Not recorded	CL CHLORIDE ION × 1 DMS DIMETHYL SULFOXIDE × 2 NH4 AMMONIUM ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；291 K；2.0M ammonium sulfate, 300mM Na/K tartrate, 100mM Na citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.67 Å R-free 0.214
4LKT Crystal Structure of Human Epidermal Fatty Acid Binding Protein (FABP5) in Complex with Linoleic Acid Deposited 2013-07-08	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–135（135 aa）	Not recorded	EIC LINOLEIC ACID × 1 GOL GLYCEROL × 4 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；2.4M Ammonium Sulfate, 200mM Na/K Tartrate, 100mM Na Citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.57 Å R-free 0.259
4LKT Crystal Structure of Human Epidermal Fatty Acid Binding Protein (FABP5) in Complex with Linoleic Acid Deposited 2013-07-08	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–135（135 aa）	Not recorded	EIC LINOLEIC ACID × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 TAR D(-)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；2.4M Ammonium Sulfate, 200mM Na/K Tartrate, 100mM Na Citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.57 Å R-free 0.259
4LKT Crystal Structure of Human Epidermal Fatty Acid Binding Protein (FABP5) in Complex with Linoleic Acid Deposited 2013-07-08	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–135（135 aa）	Not recorded	EIC LINOLEIC ACID × 1 GOL GLYCEROL × 2 SO4 SULFATE ION × 1 TAR D(-)-TARTARIC ACID × 1 CIT CITRIC ACID × 1 NH4 AMMONIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；2.4M Ammonium Sulfate, 200mM Na/K Tartrate, 100mM Na Citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.57 Å R-free 0.259
4LKT Crystal Structure of Human Epidermal Fatty Acid Binding Protein (FABP5) in Complex with Linoleic Acid Deposited 2013-07-08	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 1–135（135 aa）	Not recorded	EIC LINOLEIC ACID × 1 GOL GLYCEROL × 2 SO4 SULFATE ION × 1 TAR D(-)-TARTARIC ACID × 1 NH4 AMMONIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；2.4M Ammonium Sulfate, 200mM Na/K Tartrate, 100mM Na Citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.57 Å R-free 0.259
5HZ5 FABP5 in complex with 6-Chloro-4-phenyl-2-piperidin-1-yl-3-(1H-tetrazol-5-yl)-quinoline Deposited 2016-02-02	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–135（134 aa） Fragment：SOLUBLE FORM, RESIDUES 2-135	Not recorded	DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 1 65X 6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K	Resolution 1.40 Å R-free 0.228
5UR9 Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP5 Deposited 2017-02-09	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–135（135 aa）	Not recorded	8KS (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid × 1 SO4 SULFATE ION × 3 MYR MYRISTIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES, pH 7.5, 2% polyethylene glycol 400, and 2.1 M ammonium sulfate 15	Resolution 2.20 Å R-free 0.237
5UR9 Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP5 Deposited 2017-02-09	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–135（135 aa）	Not recorded	8KS (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid × 1 SO4 SULFATE ION × 2 MYR MYRISTIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES, pH 7.5, 2% polyethylene glycol 400, and 2.1 M ammonium sulfate 15	Resolution 2.20 Å R-free 0.237
5UR9 Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP5 Deposited 2017-02-09	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–135（135 aa）	Not recorded	8KS (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid × 1 SO4 SULFATE ION × 2 MYR MYRISTIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES, pH 7.5, 2% polyethylene glycol 400, and 2.1 M ammonium sulfate 15	Resolution 2.20 Å R-free 0.237
5UR9 Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP5 Deposited 2017-02-09	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 1–135（135 aa）	Not recorded	8KS (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid × 1 SO4 SULFATE ION × 2 MYR MYRISTIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES, pH 7.5, 2% polyethylene glycol 400, and 2.1 M ammonium sulfate 15	Resolution 2.20 Å R-free 0.237
5UR9 Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP5 Deposited 2017-02-09	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 1–135（135 aa）	Not recorded	8KS (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES, pH 7.5, 2% polyethylene glycol 400, and 2.1 M ammonium sulfate 15	Resolution 2.20 Å R-free 0.237
5UR9 Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP5 Deposited 2017-02-09	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 1–135（135 aa）	Not recorded	8KS (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES, pH 7.5, 2% polyethylene glycol 400, and 2.1 M ammonium sulfate 15	Resolution 2.20 Å R-free 0.237
5UR9 Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP5 Deposited 2017-02-09	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain G 1–135（135 aa）	Not recorded	8KS (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid × 1 SO4 SULFATE ION × 2 1PE PENTAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES, pH 7.5, 2% polyethylene glycol 400, and 2.1 M ammonium sulfate 15	Resolution 2.20 Å R-free 0.237
5UR9 Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP5 Deposited 2017-02-09	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain H 1–135（135 aa）	Not recorded	8KS (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid × 1 SO4 SULFATE ION × 1 1PE PENTAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES, pH 7.5, 2% polyethylene glycol 400, and 2.1 M ammonium sulfate 15	Resolution 2.20 Å R-free 0.237
7FXD Crystal Structure of human 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 Deposited 2023-04-27	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–135（135 aa）	Not recorded	NC0 2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368	Resolution 2.44 Å R-free 0.280
7FY0 Crystal Structure of human FABP5 in complex with (2R)-1-[(3,5-dichloro-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid, i.e. SMILES c1(cc(cc(c1c1ccccc1)Cl)Cl)NC(=O)N1CCC[C@@H]1C(=O)O with IC50=18 microM Deposited 2023-04-27	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–135（135 aa）	Not recorded	DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 3 UOF 1-[(4,6-dichloro[1,1'-biphenyl]-2-yl)carbamoyl]-D-proline × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368	Resolution 1.34 Å R-free 0.192
7FYD Crystal Structure of human FABP5 in complex with 6-chloro-4-phenyl-2-propan-2-ylquinoline-3-carboxylic acid, i.e. SMILES c1(ccc2c(c1)c(c1ccccc1)c(c(n2)C(C)C)C(=O)O)Cl with IC50=2.6 microM Deposited 2023-04-27	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–135（135 aa）	Not recorded	DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 2 VLQ 6-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368	Resolution 1.45 Å R-free 0.223
7G01 Crystal Structure of human FABP5 in complex with 6-chloro-4-phenyl-2-piperidin-1-ylquinoline-3-carboxylic acid, i.e. SMILES n1c(c(c(c2c1ccc(c2)Cl)c1ccccc1)C(=O)O)N1CCCCC1 with IC50=1.1 microM Deposited 2023-04-27	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–135（135 aa）	Not recorded	DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 1 5M7 6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid × 2 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368	Resolution 1.17 Å R-free 0.171
7G04 Crystal Structure of human FABP5 in complex with 7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid, i.e. SMILES c12c(ccc(c2)c2ccc(cc2)Cl)CCC[C@H]1C(=O)O with IC50=3.3 microM Deposited 2023-04-27	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–135（135 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368	Resolution 1.40 Å R-free 0.220
7G04 Crystal Structure of human FABP5 in complex with 7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid, i.e. SMILES c12c(ccc(c2)c2ccc(cc2)Cl)CCC[C@H]1C(=O)O with IC50=3.3 microM Deposited 2023-04-27	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–135（135 aa）	Not recorded	DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1 WXZ (1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368	Resolution 1.40 Å R-free 0.220
7G0B Crystal Structure of human FABP5 in complex with 7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid, i.e. SMILES [C@@H]1([C@@H](CCN(c2c1cc(cc2)Br)C)C(=O)O)c1ccccc1 with IC50=2.3 microM Deposited 2023-04-27	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–135（135 aa）	Not recorded	DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 1 WK0 (4S,5S)-7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368	Resolution 1.47 Å R-free 0.219
7G0E Crystal Structure of human FABP5 in complex with 2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES C1CCC2=C(C1)C(=C(S2)NC(=O)C1=C(C(=O)O)CCC1)C(=O)OCC with IC50=1.1 microM Deposited 2023-04-27	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–135（135 aa）	Not recorded	DMS DIMETHYL SULFOXIDE × 1 L8T 2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid × 2 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368	Resolution 1.11 Å R-free 0.191
7G1Q Crystal Structure of human FABP5 in complex with (1S,2R)-2-[(5-carbamoyl-3-ethoxycarbonyl-4-methyl-2-thienyl)carbamoyl]cyclohexanecarboxylic acid Deposited 2023-04-27	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–135（135 aa）	Not recorded	DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 2 IOV (1R,2S)-2-{[5-carbamoyl-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368	Resolution 1.24 Å R-free 0.201

16 other PDB entries and 27 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	FABP5_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 4–138； UniProt 1–135 Author chain B； PDBConstruct 4–138； UniProt 1–135 Author chain C； PDBConstruct 4–138； UniProt 1–135

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	7fwi
Deposition date deposition_date	2023-04-27
Structure title title	Crystal Structure of human 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
Keywords keywords	LIPID BINDING PROTEIN, FATTY ACID BINDING PROTEIN, CYTOPLASM, LIPID-BINDING, TRANSPORT, PROTEIN BINDING; LIPID BINDING PROTEIN
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	23.86 Å
Radius of gyration Rg (electron density) rg_electron	23.32 Å
Forward intensity I(0) i0	37544000.00
Molecular weight molecular_weight	45822.0 kDa
Excluded volume excluded_volume	56950 Å³
Envelope volume envelope_volume	69412 Å³
Hydration-shell volume shell_volume	25309 Å³
Envelope diameter envelope_diameter	78.5 Å
Shell Rg shell_rg	29.81 Å
Envelope Rg envelope_rg	23.29 Å
Shape Rg shape_rg	23.26 Å
Total Rg total_rg	24.27 Å
Total atoms total_atoms	3188
Residues n_residues	403
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	77.3 Å
Rg (real space) rg_real	23.78 Å
Rg uncertainty (real space) rg_real_error	0.51 Å
I(0) (real space) i0_real	3.7540e+07
I(0) uncertainty (real space) i0_real_error	5.2460e+05
Rg (reciprocal space) rg_reciprocal	23.80 Å
I(0) (reciprocal space) i0_reciprocal	37540000.0000
Solution quality estimate total_estimate	0.6579
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	26.6 Å
Skewness Skewness skewness	0.227
Kurtosis Kurtosis kurtosis	-0.535
Angular range angular_range	— – 0.3350 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	17120000.0000
Real-space data points n_real_points	65
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.899; Stabil: 1.000; Sysdev: 0.286; Positv: 1.000; Valcen: 0.994; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	Fatty acid-binding protein 5
Molecular weight formula_weight	15467.7 kDa
Source method src_method	man
Copy count entity_count	3

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C
Atom count atom_count	3234

GSHMATVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCDGKNLTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQEWDGKESTITRKLKDGKLVVECVMNNVTCTRIYEKVE

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 Entity 2 non-polymer

Description description	2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid
Molecular weight formula_weight	282.3 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 non-polymer

Description description	CHLORIDE ION
Molecular weight formula_weight	35.5 kDa
Source method src_method	syn
Copy count entity_count	3

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	46

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8. Citations (1)

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Unit-cell length a length_a	54.431 Å
Unit-cell length b length_b	38.443 Å
Unit-cell length c length_c	80.320 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	100.60 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	6

Space group space_group	P 1 21 1
Space-group number int_tables_number	4
Crystal system crystal_system	—

Resolution resolution	2.000 Å
Low-resolution limit resolution_low	39.470 Å
R factor r_factor	0.2295
R_work r_work	0.2270
R_free r_free	0.2730

fit	/app/data/saxs_computation/fw/7fwi/7fwi.fit
pddf	/app/data/pr_computation/fw/7fwi/7fwi.pr.out
profile	/app/data/saxs_computation/fw/7fwi/7fwi.dat