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Crystal structure of pqsbc (C129A) mutant from pseudomonas aeruginosa (crystal form 3)

Analyse Crystal structure of pqsbc (C129A) mutant from pseudomonas aeruginosa (crystal… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6ET2
Type: protein
Length: 5,073 residues
Chains: 16
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pqsc; Pqsb
UniProt: Q9I4X1, Q9I4X2
Pockets: 20 · best druggability 0.84

Structure

x-ray diffraction · 4 distinct chains · 30% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, E, G, K, O	Pqsc	protein	354	33% helix, 25% strand	Q9I4X1
B, F, H, J, L, N	Pqsb	protein	280	26% helix, 29% strand	Q9I4X2
C, I, M	Pqsc	protein	355	34% helix, 26% strand	Q9I4X1
D, P	Pqsb	protein	279	26% helix, 29% strand	Q9I4X2

Ligands and binding sites

MPO · 3[N-morpholino]propane sulfonic acid · additive · 8 copies · chains A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P

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

Pockets

20 pockets found on a 1 Å grid, 18 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	946	0.84	0.86	94	MPO
2	432	0.82	0.89	50	MPO
3	159	0.81	0.96	32	MPO
4	1146	0.81	0.82	102	empty
5	360	0.80	0.89	49	MPO

Interfaces

25 interfaces between chains.

K–L · 2312 Å² buried · 36 hydrogen bonds · protein-protein
C–D · 2308 Å² buried · 33 hydrogen bonds · protein-protein
A–B · 2307 Å² buried · 37 hydrogen bonds · protein-protein
O–P · 2300 Å² buried · 35 hydrogen bonds · protein-protein
M–N · 2291 Å² buried · 35 hydrogen bonds · protein-protein

Compared structures

6ET2 · Crystal structure of PqsBC (C129A) mutant from Pseudomonas aeruginosa (crystal form 3) · the same entry in another collection · chain P against P, 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 Q9I4X1
Every structure of UniProt Q9I4X2
Elsewhere: RCSB PDB 6ET2 · PDBe 6ET2 · UniProt Q9I4X1 · UniProt Q9I4X2

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