5AJX
Human PFKFB3 in complex with an indole inhibitor 3
- PDB DOI: https://doi.org/10.2210/pdb5AJX/pdb
- Classification: TRANSFERASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21
- Mutation(s): No
- Deposited: 2015-02-27 Released: 2015-04-22
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.58 Å
- R-Value Free: 0.206
- R-Value Work: 0.198
- R-Value Observed: 0.199
This is version 2.0 of the entry. See complete history.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3 | 520 | Homo sapiens | Mutation(s): 0 EC: 2.7.1.105 (PDB Primary Data), 3.1.3.46 (PDB Primary Data) |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for Q16875 (Homo sapiens) Explore Q16875 Go to UniProtKB: Q16875 | |||||
PHAROS: Q16875 GTEx: ENSG00000170525 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q16875 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| FD9 Query on FD9 | E [auth A] | (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide C26 H25 N5 O3 NDIKFKQBWGMLCA-DEOSSOPVSA-N |  | ||
| F6P Query on F6P | D [auth A] | 6-O-phosphono-beta-D-fructofuranose C6 H13 O9 P BGWGXPAPYGQALX-ARQDHWQXSA-N |  | ||
| PO4 Query on PO4 | C [auth A] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K |  | ||
| PHS Query on PHS | B [auth A] | PHOSPHONIC ACID H3 O3 P ABLZXFCXXLZCGV-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.58 Å
- R-Value Free: 0.206
- R-Value Work: 0.198
- R-Value Observed: 0.199
- Space Group: P 65 2 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 102.282 | α = 90 |
| b = 102.282 | β = 90 |
| c = 259.716 | γ = 120 |
| Software Name | Purpose |
|---|---|
| BUSTER | refinement |
| XDS | data reduction |
| SCALA | data scaling |
| PHASER | phasing |
Entry History
Deposition Data
- Released Date: 2015-04-22 Deposition Author(s): Boyd, S., Brookfield, J.L., Critchlow, S.E., Cumming, I.A., Curtis, N.J., Debreczeni, J.E., Degorce, S.L., Donald, C., Evans, N.J., Groombridge, S., Hopcroft, P., Jones, N.P., Kettle, J.G., Lamont, S., Lewis, H.J., MacFaull, P., McLoughlin, S.B., Rigoreau, L.J.M., Smith, J.M., St-Gallay, S., Stock, J.K., Wheatley, E.R., Winter, J., Wingfield, J.
Revision History (Full details and data files)
- Version 1.0: 2015-04-22
Type: Initial release - Version 1.1: 2015-05-13
Changes: Database references - Version 2.0: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Atomic model, Data collection, Derived calculations, Other, Structure summary
