MolNFT v1 · #126945 · protein

BTGH84 mutant with covalent modification by MA3

5MI4 · O-glcnacase BT_4395: “BTGH84 mutant with covalent modification by MA3”. X-ray diffraction, 2 ligands (7NQ, CA), 7 pockets (best druggability 0.63). MolNFT v1 #126945 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5MI4
Type: protein
Length: 689 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: O-glcnacase BT_4395
EC: 3.2.1.169, 3.2.1.52
UniProt: Q89ZI2
Ligands: 7NQ, CA
Pockets: 7 · best druggability 0.63

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	O-glcnacase BT_4395 (EC 3.2.1.169, 3.2.1.52)	protein	689	39% helix, 21% strand	Q89ZI2

Ligands and binding sites

7NQ · ~{N}-(4-ethoxyquinazolin-2-yl)propanamide · ligand · chains A
CA · Calcium ion · metal · chains A
EDO · 1,2-ethanediol · additive · 5 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	403	0.63	0.78	50	empty
2	76	0.56	0.86	19	EDO
3	97	0.39	0.76	13	empty
4	84	0.36	0.75	13	EDO
5	107	0.36	0.74	16	empty

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

5MI4 · BtGH84 mutant with covalent modification by MA3 · the same entry in another collection · chain A against A, TM-score 1.00
Q89ZI2 · AlphaFold monomer V2.0 prediction for O-glcnacase BT_4395 (Q89ZI2) · a predicted model of the same protein · 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
Every structure of UniProt Q89ZI2
Elsewhere: RCSB PDB 5MI4 · PDBe 5MI4 · UniProt Q89ZI2

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