MolNFT v1 · #94578 · protein

Crystal structure of the mycobacterum abscessus esxef (MAB_3112- MAB_3113) complex

4I0X · Esat-6-like protein MAB_3112: “Crystal structure of the mycobacterum abscessus esxef (MAB_3112- MAB_3113) complex”. X-ray diffraction, 1 ligand (SO4), 8 pockets (best druggability 0.60). MolNFT v1 #94578 on GenesisL1: 3D structure…

PDB: 4I0X
Type: protein
Length: 923 residues
Chains: 12
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Esat-6-like protein MAB_3112; Esat-6-like protein MAB_3113
UniProt: B1MD68, B1MD69
Ligands: SO4
Pockets: 8 · best druggability 0.60

Structure

x-ray diffraction · 11 distinct chains · 88% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Esat-6-like protein MAB_3112	protein	75	91% helix, 0% strand	B1MD68
B	Esat-6-like protein MAB_3113	protein	83	88% helix, 0% strand	B1MD69
D	Esat-6-like protein MAB_3113	protein	83	84% helix, 0% strand	B1MD69
E	Esat-6-like protein MAB_3112	protein	67	88% helix, 0% strand	B1MD68
F	Esat-6-like protein MAB_3113	protein	85	84% helix, 0% strand	B1MD69
G	Esat-6-like protein MAB_3112	protein	68	91% helix, 0% strand	B1MD68
H	Esat-6-like protein MAB_3113	protein	76	89% helix, 0% strand	B1MD69
I	Esat-6-like protein MAB_3112	protein	76	87% helix, 0% strand	B1MD68
J	Esat-6-like protein MAB_3113	protein	76	91% helix, 0% strand	B1MD69
K	Esat-6-like protein MAB_3112	protein	77	86% helix, 0% strand	B1MD68
L	Esat-6-like protein MAB_3113	protein	82	88% helix, 0% strand	B1MD69

Ligands and binding sites

SO4 · Sulfate ion · ion · chains B, D
BME · Beta-mercaptoethanol · additive · chains B, H
GOL · Glycerol · additive · chains C, J

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

Pockets

8 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	230	0.60	0.81	37	empty
2	275	0.59	0.79	36	empty
3	189	0.46	0.75	34	GOL
4	68	0.38	0.79	17	empty
5	90	0.35	0.75	16	empty

Interfaces

20 interfaces between chains.

K–L · 1799 Å² buried · 10 hydrogen bonds · protein-protein
A–B · 1752 Å² buried · 12 hydrogen bonds · protein-protein
C–D · 1740 Å² buried · 9 hydrogen bonds · protein-protein
I–J · 1694 Å² buried · 7 hydrogen bonds · protein-protein
G–H · 1662 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

4I0X · Crystal structure of the Mycobacterum abscessus EsxEF (Mab_3112-Mab_3113) complex · 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 B1MD68
Every structure of UniProt B1MD69
Elsewhere: RCSB PDB 4I0X · PDBe 4I0X · UniProt B1MD68 · UniProt B1MD69

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