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S45-18 Fab unliganded

Analyse S45-18 Fab unliganded in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1Q9O
Type: protein
Length: 890 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: S45-2 Fab (IGG1K) heavy chain; S45-2 Fab (IGG1K) light chain
Ligands: MG
Pockets: 11 · best druggability 0.62

Structure

x-ray diffraction · 2 distinct chains · 7% helix, 50% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B, D	S45-2 Fab (IGG1K) heavy chain	protein	226	7% helix, 48% strand	—
A, C	S45-2 Fab (IGG1K) light chain	protein	219	7% helix, 53% strand	—

Ligands and binding sites

MG · Magnesium ion · metal · 4 copies · chains B, A, D, C

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

Pockets

11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	590	0.62	0.74	65	empty
2	557	0.62	0.75	56	empty
3	55	0.54	0.89	18	empty
4	87	0.52	0.84	24	empty
5	177	0.50	0.78	29	empty

Interfaces

3 interfaces between chains.

D–C · 2014 Å² buried · 17 hydrogen bonds · protein-protein
B–A · 1940 Å² buried · 15 hydrogen bonds · protein-protein
B–C · 15 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 10 disulfide (disulfide).

Compared structures

1Q9O · S45-18 Fab Unliganded · 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
Elsewhere: RCSB PDB 1Q9O · PDBe 1Q9O

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