MolNFT v1 · #31117 · protein

Crystal structure of cocaine catalytic antibody 7A1 Fab' in complex with benzoic acid

2AK1: “Crystal structure of cocaine catalytic antibody 7A1 Fab' in complex with benzoic acid”. X-ray diffraction, 2 ligands (BEZ, ZN), 5 pockets (best druggability 0.65). MolNFT v1 #31117 on GenesisL1: 3D structure, binding sites and…

PDB: 2AK1
Type: protein
Length: 435 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Antibody 7A1 Fab'
Ligands: BEZ, ZN
Pockets: 5 · best druggability 0.65

Structure

x-ray diffraction · 2 distinct chains · 6% helix, 51% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
L	Antibody 7A1 Fab'	protein	216	5% helix, 50% strand	—
H	Antibody 7A1 Fab'	protein	219	7% helix, 51% strand	—

Ligands and binding sites

BEZ · Benzoic acid · ligand · chains H
ZN · Zinc ion · metal · 4 copies · chains L, H

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

Pockets

5 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	635	0.65	0.75	70	ZN
2	61	0.51	0.87	22	empty
3	157	0.50	0.78	25	empty
4	107	0.45	0.78	19	BEZ
5	54	0.28	0.74	17	empty

Interfaces

1 interface between chains.

L–H · 1917 Å² buried · 15 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

2AK1 · Crystal Structure of Cocaine catalytic Antibody 7A1 Fab' in Complex with benzoic acid · 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 2AK1 · PDBe 2AK1

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