Crystal Structure of a COMT complex
Lerner, C., Jakob-Roetne, R., Groebke-Zbinden, K., Buettelmann, B., Rudolph, M.G.To be published.
Experimental Data Snapshot
Entity ID: 1 | |||||
---|---|---|---|---|---|
Molecule | Chains | Sequence Length | Organism | Details | Image |
Catechol O-methyltransferase | 221 | Rattus norvegicus | Mutation(s): 2  Gene Names: Comt EC: 2.1.1.6 | ||
UniProt | |||||
Find proteins for P22734 (Rattus norvegicus) Explore P22734  Go to UniProtKB:  P22734 | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P22734 | ||||
Sequence AnnotationsExpand | |||||
|
Ligands 3 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
7JK Query on 7JK | D [auth A] | 6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one C19 H20 N4 O3 S DNJWFDOPNCCIRY-UHFFFAOYSA-N | |||
SAH Query on SAH | B [auth A] | S-ADENOSYL-L-HOMOCYSTEINE C14 H20 N6 O5 S ZJUKTBDSGOFHSH-WFMPWKQPSA-N | |||
MG Query on MG | C [auth A] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 50.517 | α = 90 |
b = 50.517 | β = 90 |
c = 168.856 | γ = 120 |
Software Name | Purpose |
---|---|
XSCALE | data scaling |
PHENIX | refinement |
PDB_EXTRACT | data extraction |
XDS | data reduction |
PHASER | phasing |