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Rat apo-comt, phosphate bound

Analyse Rat apo-comt, phosphate bound in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4P7G
Type: protein
Length: 855 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Catechol O-methyltransferase
EC: 2.1.1.6
UniProt: P22734
Ligands: K, PO4
Pockets: 8 · best druggability 0.64

Structure

x-ray diffraction · 2 distinct chains · 43% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Catechol O-methyltransferase (EC 2.1.1.6)	protein	213	43% helix, 20% strand	P22734
B, C, D	Catechol O-methyltransferase (EC 2.1.1.6)	protein	214	43% helix, 20% strand	P22734

Ligands and binding sites

K · Potassium ion · metal · 2 copies · chains A, B
PO4 · Phosphate ion · ion · 4 copies · chains A, B, C, D

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	262	0.64	0.81	36	empty
2	161	0.63	0.85	31	empty
3	262	0.62	0.80	29	PO4
4	219	0.61	0.81	29	PO4
5	233	0.61	0.80	26	PO4

Interfaces

3 interfaces between chains.

A–B · 935 Å² buried · 14 hydrogen bonds · protein-protein
C–D · 825 Å² buried · 18 hydrogen bonds · protein-protein
A–C · 427 Å² buried · 11 hydrogen bonds · protein-protein

Compared structures

4P7G · Rat apo-COMT, phosphate bound · the same entry in another collection · chain A against A, TM-score 1.00
P22734 · AlphaFold monomer V2.0 prediction for catechol O-methyltransferase (P22734) · a predicted model of the same protein · chain A against A, TM-score 0.94

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P22734
Elsewhere: RCSB PDB 4P7G · PDBe 4P7G · UniProt P22734

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