MolNFT v1 · #152893 · protein

Crystal structure of methyltransferase comt-S in P. praeruptorum

6IWT · Pmethyltransferase pcomt-S: “Crystal structure of methyltransferase comt-S in P. praeruptorum”. X-ray diffraction, 7 pockets (best druggability 0.77). MolNFT v1 #152893 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6IWT
Type: protein
Length: 692 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pmethyltransferase pcomt-S
Pockets: 7 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 49% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Pmethyltransferase pcomt-S	protein	346	49% helix, 16% strand	—

Ligands and binding sites

PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A

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

Pockets

7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	836	0.77	0.80	63	empty
2	872	0.76	0.79	73	PEG
3	219	0.58	0.79	24	empty
4	217	0.50	0.76	28	empty
5	188	0.46	0.75	28	empty

Interfaces

1 interface between chains.

A–B · 4232 Å² buried · 38 hydrogen bonds · protein-protein

Compared structures

6IWT · Crystal structure of methyltransferase COMT-S in P. praeruptorum · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Elsewhere: RCSB PDB 6IWT · PDBe 6IWT

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