5ML5
Human p38alpha MAPK in complex with imidazolyl pyridine inhibitor 11b
- PDB DOI: https://doi.org/10.2210/pdb5ML5/pdb
- Classification: TRANSFERASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No 
- Deposited: 2016-12-06 Released: 2017-04-05 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.90 Å
- R-Value Free: 0.240 
- R-Value Work: 0.193 
- R-Value Observed: 0.195 
This is version 1.1 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 |
Mitogen-activated protein kinase 14 | 360 | Homo sapiens | Mutation(s): 0  Gene Names: MAPK14, CSBP, CSBP1, CSBP2, CSPB1, MXI2, SAPK2A EC: 2.7.11.24 | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for Q16539 (Homo sapiens) Explore Q16539  Go to UniProtKB:  Q16539 | |||||
PHAROS:  Q16539 GTEx:  ENSG00000112062  | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | Q16539 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
Ligands 2 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
1VI Query on 1VI | E [auth A] | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide C26 H25 F N4 O3 S DXYUGELYNOLVBZ-UHFFFAOYSA-N | |||
BOG Query on BOG | B [auth A], C [auth A], D [auth A] | octyl beta-D-glucopyranoside C14 H28 O6 HEGSGKPQLMEBJL-RKQHYHRCSA-N |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.90 Å
- R-Value Free: 0.240 
- R-Value Work: 0.193 
- R-Value Observed: 0.195 
- Space Group: P 21 21 21
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 66.5 | α = 90 |
b = 69.39 | β = 90 |
c = 74.14 | γ = 90 |
Software Name | Purpose |
---|---|
REFMAC | refinement |
XDS | data reduction |
XSCALE | data scaling |
PHASER | phasing |
Entry History 
Deposition Data
- Released Date: 2017-04-05  Deposition Author(s): Buehrmann, M., Rauh, D.
Revision History (Full details and data files)
- Version 1.0: 2017-04-05
Type: Initial release - Version 1.1: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Structure summary