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Structure of PA1645

Analyse Structure of PA1645 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2XU8
Type: protein
Length: 348 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: PA1645
UniProt: Q9I380
Ligands: SO4
Pockets: 4 · best druggability 0.81

Structure

x-ray diffraction · 1 distinct chain · 29% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	PA1645	protein	116	29% helix, 28% strand	Q9I380

Ligands and binding sites

SO4 · Sulfate ion · ion · 11 copies · chains A, B, C

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

Pockets

4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	476	0.81	0.89	60	SO4
2	286	0.54	0.75	32	SO4
3	272	0.53	0.75	32	SO4
4	244	0.50	0.74	30	SO4

Interfaces

3 interfaces between chains.

A–B · 1030 Å² buried · 11 hydrogen bonds · protein-protein
A–C · 1029 Å² buried · 13 hydrogen bonds · protein-protein
B–C · 1028 Å² buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

2XU8 · Structure of Pa1645 · 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 Q9I380
Elsewhere: RCSB PDB 2XU8 · PDBe 2XU8 · UniProt Q9I380

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