MolNFT v1 · #106230 · protein

Structure of the ALG44 pilz domain (R95A mutant) from pseudomonas aeruginosa PAO1 in complex with C-di-gmp

4RT1 · Alginate biosynthesis protein ALG44: “Structure of the ALG44 pilz domain (R95A mutant) from pseudomonas aeruginosa PAO1 in complex with C-di-gmp”. X-ray diffraction, 3 ligands (C2E, NA, CL), 6 pockets (best druggability 0.51).…

PDB: 4RT1
Type: protein
Length: 324 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Alginate biosynthesis protein ALG44
UniProt: Q9HY69
Ligands: C2E, NA, CL
Pockets: 6 · best druggability 0.51

Structure

x-ray diffraction · 2 distinct chains · 14% helix, 48% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Alginate biosynthesis protein ALG44	protein	108	15% helix, 48% strand	Q9HY69
B, C	Alginate biosynthesis protein ALG44	protein	108	14% helix, 47% strand	Q9HY69

Ligands and binding sites

C2E · 9,9'-[(2r,3r,3as,5s,7ar,9r,10r,10as,12s,14ar)-3,5,10, 12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3, 2-D:3',2'-J][1,3,7,9,2, 8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) · ligand · 3 copies · chains A, B, C
NA · Sodium ion · metal · chains B
CL · Chloride ion · ion · chains A

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

Pockets

6 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	163	0.51	0.78	22	empty
2	232	0.50	0.75	37	empty
3	126	0.43	0.77	27	empty
4	78	0.34	0.76	19	C2E
5	78	0.33	0.75	19	C2E

Interfaces

3 interfaces between chains.

B–C · 914 Å² buried · 12 hydrogen bonds · protein-protein
A–B · 502 Å² buried · 7 hydrogen bonds · protein-protein
A–C · 267 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

4RT1 · Structure of the Alg44 PilZ domain (R95A mutant) from Pseudomonas aeruginosa PAO1 in… · the same entry in another collection · chain A against A, TM-score 1.00
Q9HY69 · AlphaFold monomer V2.0 prediction for mannuronan synthase (Q9HY69) · a predicted model of the same protein · chain B against A, TM-score 0.93

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 Q9HY69
Elsewhere: RCSB PDB 4RT1 · PDBe 4RT1 · UniProt Q9HY69

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