MolNFT v1 · #27518 · protein

Crystal structure of northeast structural genomics target SR156

1XM3 · Thiazole biosynthesis protein thig: “Crystal structure of northeast structural genomics target SR156”. X-ray diffraction, 9 pockets (best druggability 0.78). MolNFT v1 #27518 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 1XM3
Type: protein
Length: 993 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Thiazole biosynthesis protein thig
UniProt: O31618
Pockets: 9 · best druggability 0.78

Structure

x-ray diffraction · 3 distinct chains · 38% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Thiazole biosynthesis protein thig	protein	244	39% helix, 17% strand	O31618
B	Thiazole biosynthesis protein thig	protein	251	39% helix, 16% strand	O31618
C, D	Thiazole biosynthesis protein thig	protein	249	38% helix, 17% strand	O31618

Pockets

9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1189	0.78	0.80	109	empty
2	140	0.56	0.82	25	empty
3	78	0.56	0.87	24	empty
4	126	0.52	0.81	22	empty
5	119	0.51	0.81	22	empty

Interfaces

6 interfaces between chains.

C–D · 1772 Å² buried · 23 hydrogen bonds · protein-protein
A–B · 1751 Å² buried · 23 hydrogen bonds · protein-protein
B–C · 1141 Å² buried · 13 hydrogen bonds · protein-protein
A–D · 1139 Å² buried · 13 hydrogen bonds · protein-protein
A–C · 702 Å² buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 28 modified (engineered).

Compared structures

1XM3 · Crystal structure of Northeast Structural Genomics Target SR156 · the same entry in another collection · chain A against A, TM-score 1.00
O31618 · AlphaFold monomer V2.0 prediction for thiazole synthase (O31618) · a predicted model of the same protein · chain A against A, TM-score 0.95

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 O31618
Elsewhere: RCSB PDB 1XM3 · PDBe 1XM3 · UniProt O31618

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