Download MendeleyHuman dihydrofolate reductase ternary complex with a series of fluorine substituted 5-methyl-6-(4'-methoxyphenythio)[2,3-d]pyrrolo-7-ethyl-2,4-diamines
Cody, V., Gangjee, A.To be published.
5HT4
6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl)
- PDB DOI: https://doi.org/10.2210/pdb5HT4/pdb
- Classification: oxidoreductase/oxidoreductase inhibitor
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2016-01-26 Released: 2017-02-01
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.304
- R-Value Work: 0.242
- R-Value Observed: 0.245
Starting Model: experimental
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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 |
| Dihydrofolate reductase | 186 | Homo sapiens | Mutation(s): 0 Gene Names: DHFR EC: 1.5.1.3 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P00374 (Homo sapiens) Explore P00374 Go to UniProtKB: P00374 | |||||
PHAROS: P00374 GTEx: ENSG00000228716 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P00374 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NDP Query on NDP | C [auth A] | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C21 H30 N7 O17 P3 ACFIXJIJDZMPPO-NNYOXOHSSA-N |  | ||
| 65J Query on 65J | B [auth A] | 7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine C16 H19 N5 O S ULDSMDKWSKBCEI-UHFFFAOYSA-N |  | ||
| SO4 Query on SO4 | D [auth A], E [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.304
- R-Value Work: 0.242
- R-Value Observed: 0.245
- Space Group: H 3
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 85.68 | α = 90 |
| b = 85.68 | β = 90 |
| c = 77.026 | γ = 120 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| HKL-2000 | data reduction |
| SCALA | data scaling |
| MOLREP | phasing |
Entry History
Deposition Data
- Released Date: 2017-02-01 Deposition Author(s): Cody, V.
Revision History (Full details and data files)
- Version 1.0: 2017-02-01
Type: Initial release - Version 1.1: 2017-09-27
Changes: Author supporting evidence - Version 1.2: 2023-09-27
Changes: Data collection, Database references, Refinement description
