MolNFT v1 · #19019 · protein

Anti-cocaine antibody M82G2 complexed with cocaine

1Q72 · Fab M82G2, light chain: “Anti-cocaine antibody M82G2 complexed with cocaine”. X-ray diffraction, 1 ligand (COC), 6 pockets (best druggability 0.49). MolNFT v1 #19019 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1Q72
Type: protein
Length: 438 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fab M82G2, light chain; Fab M82G2, heavy chain
Ligands: COC
Pockets: 6 · best druggability 0.49

Structure

x-ray diffraction · 2 distinct chains · 8% helix, 51% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
L	Fab M82G2, light chain	protein	218	6% helix, 50% strand	—
H	Fab M82G2, heavy chain	protein	220	10% helix, 51% strand	—

Ligands and binding sites

COC · Cocaine · ligand · chains L, H

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

Pockets

6 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	275	0.49	0.73	43	empty
2	130	0.40	0.74	19	COC
3	108	0.37	0.74	19	empty
4	86	0.34	0.74	19	empty
5	105	0.34	0.73	22	empty

Interfaces

1 interface between chains.

L–H · 1688 Å² buried · 12 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

1Q72 · Anti-Cocaine Antibody M82G2 Complexed with Cocaine · the same entry in another collection · chain L against L, 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 1Q72 · PDBe 1Q72

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