Download MendeleyCrystal Structure of a human FABP4 binding site mutated to that of FABP5 complex
Obst, U., Magnone, C., Kuhn, B., Rudolph, M.G.To be published.
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
- PDB DOI: https://doi.org/10.2210/pdb7G13/pdb
- Deposition Group: G_1002264 ExploreG_1002264
- Classification: LIPID BINDING PROTEIN
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2023-04-27 Released: 2023-06-14
- Funding Organization(s): F. Hoffmann-La Roche LTD
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.15 Å
- R-Value Free: 0.198
- R-Value Work: 0.158
- R-Value Observed: 0.160
Starting Model: other
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This is version 1.2 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Fatty acid-binding protein, adipocyte | 135 | Homo sapiens | Mutation(s): 8 Gene Names: FABP4 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P15090 (Homo sapiens) Explore P15090 Go to UniProtKB: P15090 | |||||
PHAROS: P15090 GTEx: ENSG00000170323 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P15090 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| WJH (Subject of Investigation/LOI) Query on WJH | B [auth A] | 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 C20 H21 N3 O5 S SDROMBPMGRXOSJ-UHFFFAOYSA-N |  | ||
| SO4 Query on SO4 | E [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| DMS Query on DMS | C [auth A], D [auth A] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.15 Å
- R-Value Free: 0.198
- R-Value Work: 0.158
- R-Value Observed: 0.160
- Space Group: P 2 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 32.141 | α = 90 |
| b = 53.024 | β = 90 |
| c = 72.169 | γ = 90 |
| Software Name | Purpose |
|---|---|
| XSCALE | data scaling |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| XDS | data reduction |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2023-06-14 Deposition Author(s): Ehler, A., Benz, J., Obst, U., Richter, H., Rudolph, M.G.
| Funding Organization | Location | Grant Number |
|---|---|---|
| F. Hoffmann-La Roche LTD | Switzerland | -- |
Revision History (Full details and data files)
- Version 1.0: 2023-06-14
Type: Initial release - Version 1.1: 2024-04-03
Changes: Data collection, Refinement description - Version 1.2: 2024-11-20
Changes: Structure summary
