Research workbench

P1A4 Fab in complex with ARS1620

Analyse P1A4 Fab in complex with ARS1620 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7KKH
Type: protein
Length: 434 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: P1A4 Fab light chain; P1A4 Fab heavy chain
Ligands: 91S, NA
Pockets: 4 · best druggability 0.68

Structure

x-ray diffraction · 2 distinct chains · 8% helix, 50% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	P1A4 Fab light chain	protein	213	8% helix, 49% strand	—
B	P1A4 Fab heavy chain	protein	221	8% helix, 50% strand	—

Ligands and binding sites

91S · (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one · ligand · chains A, B
NA · Sodium ion · metal · 2 copies · chains A, B

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

Pockets

4 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	720	0.68	0.76	70	empty
2	83	0.62	0.89	18	91S
3	229	0.51	0.76	39	empty
4	77	0.41	0.79	19	empty

Interfaces

1 interface between chains.

A–B · 1808 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 5 disulfide (disulfide).

Compared structures

7KKH · P1A4 Fab in complex with ARS1620 · 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
Elsewhere: RCSB PDB 7KKH · PDBe 7KKH

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