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Plasmodium vivax N-myristoyltransferase with a bound benzofuran inhibitor (compound 13)

Analyse Plasmodium vivax N-myristoyltransferase with a bound benzofuran inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4B11
Type: protein
Length: 1,144 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glycylpeptide N-tetradecanoyltransferase
EC: 2.3.1.97
UniProt: A5K1A2
Ligands: 7I1, NHW, MG, CL, SO4
Pockets: 11 · best druggability 0.82

Structure

x-ray diffraction · 2 distinct chains · 27% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Glycylpeptide N-tetradecanoyltransferase (EC 2.3.1.97)	protein	385	28% helix, 30% strand	A5K1A2
C	Glycylpeptide N-tetradecanoyltransferase (EC 2.3.1.97)	protein	374	27% helix, 31% strand	A5K1A2

Ligands and binding sites

7I1 · 3-methyl-N-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy-1-benzofuran-2-carboxamide · ligand · 3 copies · chains A, B, C
NHW · 2-oxopentadecyl-CoA · ligand · 3 copies · chains A, B, C
MG · Magnesium ion · metal · 3 copies · chains A, B, C
CL · Chloride ion · ion · 4 copies · chains A, B, C
SO4 · Sulfate ion · ion · chains A, B
DMS · Dimethyl sulfoxide · additive · 3 copies · chains A, B, C

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

Pockets

11 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	1153	0.82	0.83	109	empty
2	953	0.80	0.81	77	7I1, NHW, MG
3	960	0.80	0.81	80	7I1, NHW, MG
4	952	0.79	0.81	78	7I1, NHW, MG
5	193	0.53	0.78	37	empty

Interfaces

2 interfaces between chains.

A–B · 591 Å² buried · 5 hydrogen bonds · protein-protein
A–C · 228 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

4B11 · Plasmodium vivax N-myristoyltransferase with a bound benzofuran inhibitor (compound 13) · 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 A5K1A2
Elsewhere: RCSB PDB 4B11 · PDBe 4B11 · UniProt A5K1A2

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