MolNFT v1 · #134923 · protein

Computer-based rational design of improved functionality for antibody catalysts toward organophosphorus compounds

5TJD · Fab A.17 L47K mutant heavy chain: “Computer-based rational design of improved functionality for antibody catalysts toward organophosphorus…”. X-ray diffraction, 3 pockets (best druggability 0.66). MolNFT v1 #134923 on GenesisL1: 3D…

PDB: 5TJD
Type: protein
Length: 433 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fab A.17 L47K mutant heavy chain; Fab A.17 L47K mutant light chain
Pockets: 3 · best druggability 0.66

Structure

x-ray diffraction · 2 distinct chains · 9% helix, 50% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
H	Fab A.17 L47K mutant heavy chain	protein	218	10% helix, 51% strand	—
L	Fab A.17 L47K mutant light chain	protein	215	8% helix, 49% strand	—

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	182	0.66	0.86	31	empty
2	637	0.64	0.75	55	empty
3	61	0.28	0.74	16	empty

Interfaces

1 interface between chains.

H–L · 1900 Å² buried · 15 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 5 disulfide (disulfide).

Compared structures

5TJD · Computer-based rational design of improved functionality for antibody catalysts toward… · the same entry in another collection · chain H against H, 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 5TJD · PDBe 5TJD

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