MolNFT v1 · #67867 · protein

Crystal structure of thymidylate synthase thya from brucella melitensis

3IX6: “Crystal structure of thymidylate synthase thya from brucella melitensis”. X-ray diffraction, 6 pockets (best druggability 0.62). MolNFT v1 #67867 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3IX6
Type: protein
Length: 492 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Thymidylate synthase
EC: 2.1.1.45
UniProt: P67042
Pockets: 6 · best druggability 0.62

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Thymidylate synthase (EC 2.1.1.45)	protein	244	39% helix, 28% strand	P67042
B	Thymidylate synthase (EC 2.1.1.45)	protein	248	38% helix, 25% strand	P67042

Pockets

6 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	327	0.62	0.79	34	empty
2	317	0.60	0.78	34	empty
3	97	0.39	0.76	20	empty
4	97	0.39	0.76	19	empty
5	50	0.28	0.75	18	empty

Interfaces

1 interface between chains.

A–B · 2244 Å² buried · 32 hydrogen bonds · protein-protein

Compared structures

3IX6 · Crystal structure of Thymidylate synthase thyA from Brucella melitensis · the same entry in another collection · chain A against A, TM-score 1.00
P67042 · AlphaFold monomer V2.0 prediction for thymidylate synthase (P67042) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P67042
Elsewhere: RCSB PDB 3IX6 · PDBe 3IX6 · UniProt P67042

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