Download MendeleyCRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747
Kessler, D.To be published.
7ACH
CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747
- PDB DOI: https://doi.org/10.2210/pdb7ACH/pdb
- Classification: SIGNALING PROTEIN
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2020-09-10 Released: 2020-11-18
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.90 ?
- R-Value Free: 0.214
- R-Value Work: 0.173
- R-Value Observed: 0.175
Starting Model: experimental
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This is version 1.1 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 |
| GTPase KRas | 170 | Homo sapiens | Mutation(s): 1 Gene Names: KRAS, KRAS2, RASK2 EC: 3.6.5.2 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P01116 (Homo sapiens) Explore P01116 Go to UniProtKB: P01116 | |||||
PHAROS: P01116 GTEx: ENSG00000133703 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P01116 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| R6W (Subject of Investigation/LOI) Query on R6W | C [auth A] | (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one C40 H40 N6 O4 LWNXLGGZVHNJBW-UWXQCODUSA-N |  | ||
| GCP Query on GCP | D [auth A], F [auth B] | PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER C11 H18 N5 O13 P3 PHBDHXOBFUBCJD-KQYNXXCUSA-N |  | ||
| MG Query on MG | E [auth A], G [auth B] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.90 ?
- R-Value Free: 0.214
- R-Value Work: 0.173
- R-Value Observed: 0.175
- Space Group: P 1 21 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 43.018 | ¦Á = 90 |
| b = 72.773 | ¦Â = 103.57 |
| c = 54.437 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| autoPROC | data reduction |
| XDS | data reduction |
| autoPROC | data scaling |
| Aimless | data scaling |
| BUSTER | refinement |
Entry History
Deposition Data
- Released Date: 2020-11-18 Deposition Author(s): Kessler, D.
Revision History (Full details and data files)
- Version 1.0: 2020-11-18
Type: Initial release - Version 1.1: 2024-01-31
Changes: Advisory, Data collection, Database references, Refinement description
