MolNFT v1 · #105293 · protein

Hexagonal form of phosphopantetheine adenylyltransferase from mycobacterium tuberculosis

4R0N: “Hexagonal form of phosphopantetheine adenylyltransferase from mycobacterium tuberculosis”. X-ray diffraction, 1 ligand (SO4), 13 pockets (best druggability 0.85). MolNFT v1 #105293 on GenesisL1: 3D structure, binding sites and…

PDB: 4R0N
Type: protein
Length: 936 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Phosphopantetheine adenylyltransferase
EC: 2.7.7.3
UniProt: W6HGL0
Ligands: SO4
Pockets: 13 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, E, G, I, K	Phosphopantetheine adenylyltransferase (EC 2.7.7.3)	protein	156	45% helix, 20% strand	W6HGL0

Ligands and binding sites

SO4 · Sulfate ion · ion · 8 copies · chains A, C, G, E, I, K

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

Pockets

13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1153	0.85	0.86	84	empty
2	516	0.71	0.80	54	SO4
3	529	0.70	0.79	52	SO4
4	529	0.70	0.79	48	SO4
5	461	0.69	0.80	49	SO4

Interfaces

14 interfaces between chains.

C–I · 1003 Å² buried · 13 hydrogen bonds · protein-protein
E–K · 999 Å² buried · 12 hydrogen bonds · protein-protein
A–G · 980 Å² buried · 13 hydrogen bonds · protein-protein
E–G · 624 Å² buried · 4 hydrogen bonds · protein-protein
A–K · 606 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

4R0N · Hexagonal form of phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis · the same entry in another collection · chain C against C, 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 W6HGL0
Elsewhere: RCSB PDB 4R0N · PDBe 4R0N · UniProt W6HGL0

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