Download MendeleyCrystal Structure of a human FABP4 complex
Obst, U., Magnone, C., Kuhn, B., Rudolph, M.G.To be published.
7G0P
Crystal Structure of human FABP4 in complex with 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid, i.e. SMILES N1(c2ccccc2)C(=S)SC(=N1)SCCCS(=O)(=O)O with IC50=5.6 microM
- PDB DOI: https://doi.org/10.2210/pdb7G0P/pdb
- Deposition Group: G_1002264 ExploreG_1002264
- Classification: LIPID BINDING PROTEIN
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2023-04-27 Released: 2023-06-14
- Funding Organization(s): F. Hoffmann-La Roche LTD
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.02 ?
- R-Value Free: 0.168
- R-Value Work: 0.141
- R-Value Observed: 0.142
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): 0 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 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| WL0 (Subject of Investigation/LOI) Query on WL0 | B [auth A] | 3-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid C11 H12 N2 O3 S4 RPZFQBBXJDLRSJ-UHFFFAOYSA-N |  | ||
| SO4 Query on SO4 | C [auth A], F [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| EDO Query on EDO | D [auth A] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
| FMT Query on FMT | E [auth A] | FORMIC ACID C H2 O2 BDAGIHXWWSANSR-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.02 ?
- R-Value Free: 0.168
- R-Value Work: 0.141
- R-Value Observed: 0.142
- Space Group: P 21 21 21
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 32.497 | ¦Á = 90 |
| b = 53.809 | ¦Â = 90 |
| c = 75.109 | ¦Ă = 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., Kumagai, Y., 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
