MolNFT v1 · #15461 · protein

Crystal structure of inactive mycobacterium tuberculosis thymidylate kinase complexed with thymidine monophosphate (tmp) at pH 4.6 (resolution 1.85 a)

1N5I: “Crystal structure of inactive mycobacterium tuberculosis thymidylate kinase complexed with thymidine…”. X-ray diffraction, 3 ligands (TMP, ATP, SO4), 2 pockets (best druggability 0.65). MolNFT v1 #15461 on GenesisL1: 3D structure…

PDB: 1N5I
Type: protein
Length: 208 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Thymidylate kinase
EC: 2.7.4.9
UniProt: O05891
Ligands: TMP, ATP, SO4
Pockets: 2 · best druggability 0.65

Structure

x-ray diffraction · 1 distinct chain · 55% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Thymidylate kinase (EC 2.7.4.9)	protein	208	55% helix, 12% strand	O05891

Ligands and binding sites

TMP · Thymidine-5'-phosphate · ligand · chains A
ATP · Adenosine-5'-triphosphate · ligand · chains A
SO4 · Sulfate ion · ion · 2 copies · chains A
FLC · Citrate anion · additive · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	296	0.65	0.82	39	SO4, FLC, TMP
2	70	0.40	0.79	25	empty

Compared structures

1N5I · Crystal structure of inactive mycobacterium tuberculosis thymidylate kinase complexed… · 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
Every structure of UniProt O05891
Elsewhere: RCSB PDB 1N5I · PDBe 1N5I · UniProt O05891

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