5M0E
Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors
- PDB DOI: https://doi.org/10.2210/pdb5M0E/pdb
- Classification: HYDROLASE
- Organism(s): Rattus norvegicus
- Expression System: Homo sapiens
- Mutation(s): Yes 
- Deposited: 2016-10-04 Released: 2017-08-16 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.95 Å
- R-Value Free: 0.223 
- R-Value Work: 0.181 
- R-Value Observed: 0.183 
This is version 2.1 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 |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | 827 | Rattus norvegicus | Mutation(s): 4  Gene Names: Enpp2, Atx, Npps2 EC: 3.1.4.39 | ||
UniProt | |||||
Find proteins for Q64610 (Rattus norvegicus) Explore Q64610  Go to UniProtKB:  Q64610 | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | Q64610 | ||||
Sequence AnnotationsExpand | |||||
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Oligosaccharides
Small Molecules
Ligands 8 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
7CR Query on 7CR | U [auth A] | [3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate C22 H23 Cl2 N3 O5 JESONUJDGUUYLO-LJQANCHMSA-N | |||
5JK Query on 5JK | T [auth A] | 7alpha-hydroxycholesterol C27 H46 O2 OYXZMSRRJOYLLO-RVOWOUOISA-N | |||
IOD Query on IOD | E [auth A] F [auth A] G [auth A] H [auth A] I [auth A] | IODIDE ION I XMBWDFGMSWQBCA-UHFFFAOYSA-M | |||
GOL Query on GOL | MA [auth A], NA [auth A], OA [auth A], PA [auth A], QA [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N | |||
ZN Query on ZN | C [auth A], D [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N | |||
SCN Query on SCN | AA [auth A] BA [auth A] CA [auth A] DA [auth A] EA [auth A] | THIOCYANATE ION C N S ZMZDMBWJUHKJPS-UHFFFAOYSA-M | |||
CA Query on CA | Q [auth A] | CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N | |||
NA Query on NA | R [auth A], S [auth A] | SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.95 Å
- R-Value Free: 0.223 
- R-Value Work: 0.181 
- R-Value Observed: 0.183 
- Space Group: P 1
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 53.618 | α = 103.43 |
b = 61.729 | β = 98.18 |
c = 63.696 | γ = 93.5 |
Software Name | Purpose |
---|---|
REFMAC | refinement |
XDS | data reduction |
Aimless | data scaling |
PHASER | phasing |
Entry History 
Deposition Data
- Released Date: 2017-08-16  Deposition Author(s): Keune, W.-J., Heidebrecht, T., Perrakis, A.
Revision History (Full details and data files)
- Version 1.0: 2017-08-16
Type: Initial release - Version 1.1: 2019-10-16
Changes: Data collection - Version 2.0: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Atomic model, Data collection, Derived calculations, Structure summary - Version 2.1: 2024-01-17
Changes: Data collection, Database references, Refinement description, Structure summary