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Crystal structure of fimh A62S from E. COLI UTI89 bound to fimg N- terminal extension

Analyse Crystal structure of fimh A62S from E. COLI UTI89 bound to fimg N- terminal… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5JQI
Type: protein
Length: 1,157 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fimg N-terminal extension; Type 1 fimbiral adhesin fimh
UniProt: Q1R2J4
Pockets: 6 · best druggability 0.73

Structure

x-ray diffraction · 5 distinct chains · 2% helix, 52% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
G, C, E	Fimg N-terminal extension	protein	12	0% helix, 75% strand	—
H, F	Type 1 fimbiral adhesin fimh	protein	276	2% helix, 52% strand	Q1R2J4
A	Fimg N-terminal extension	protein	13	0% helix, 69% strand	—
B	Type 1 fimbiral adhesin fimh	protein	277	2% helix, 52% strand	Q1R2J4
D	Type 1 fimbiral adhesin fimh	protein	279	2% helix, 51% strand	Q1R2J4

Ligands and binding sites

GOL · Glycerol · additive · 4 copies · chains H, B, D, F

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

Pockets

6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1068	0.73	0.77	114	empty
2	862	0.69	0.75	93	empty
3	486	0.62	0.76	61	empty
4	107	0.43	0.78	25	GOL
5	70	0.33	0.76	18	empty

Interfaces

8 interfaces between chains.

G–H · 1039 Å² buried · 28 hydrogen bonds · protein-protein
C–D · 1029 Å² buried · 24 hydrogen bonds · protein-protein
E–F · 1023 Å² buried · 27 hydrogen bonds · protein-protein
A–B · 1021 Å² buried · 27 hydrogen bonds · protein-protein
H–B · 681 Å² buried · 7 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

5JQI · Crystal structure of FimH A62S from E. coli UTI89 bound to FimG N-terminal extension · the same entry in another collection · chain B against B, 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 Q1R2J4
Elsewhere: RCSB PDB 5JQI · PDBe 5JQI · UniProt Q1R2J4

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