MolNFT v1 · #31051 · protein

Anti-cocaine antibody 7.5.21, crystal form III

2AI0 · Immunoglobulin light chain kappa: “Anti-cocaine antibody 7.5.21, crystal form III”. X-ray diffraction, 1 ligand (SO4), 20 pockets (best druggability 0.71). MolNFT v1 #31051 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 2AI0
Type: protein
Length: 1,744 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Immunoglobulin light chain kappa; Immunoglobulin heavy chain
UniProt: Q6PIP8
Ligands: SO4
Pockets: 20 · best druggability 0.71

Structure

x-ray diffraction · 6 distinct chains · 6% helix, 50% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
L, O	Immunoglobulin light chain kappa	protein	217	6% helix, 51% strand	—
H	Immunoglobulin heavy chain	protein	216	7% helix, 50% strand	Q6PIP8
M	Immunoglobulin light chain kappa	protein	214	6% helix, 52% strand	—
I, J	Immunoglobulin heavy chain	protein	223	5% helix, 48% strand	Q6PIP8
N	Immunoglobulin light chain kappa	protein	216	6% helix, 51% strand	—
K	Immunoglobulin heavy chain	protein	218	7% helix, 51% strand	Q6PIP8

Ligands and binding sites

SO4 · Sulfate ion · ion · 27 copies · chains L, O, K, H, M, N, J, I
GOL · Glycerol · additive · 4 copies · chains L, H, I, O, K, N

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

Pockets

20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	492	0.71	0.81	61	GOL
2	516	0.63	0.76	58	empty
3	405	0.60	0.76	54	empty
4	404	0.59	0.76	52	empty
5	356	0.58	0.76	51	empty

Interfaces

14 interfaces between chains.

N–J · 1889 Å² buried · 17 hydrogen bonds · protein-protein
M–I · 1873 Å² buried · 17 hydrogen bonds · protein-protein
O–K · 1816 Å² buried · 15 hydrogen bonds · protein-protein
L–H · 1760 Å² buried · 17 hydrogen bonds · protein-protein
I–K · 380 Å² buried · 7 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 16 disulfide (disulfide).

Compared structures

2AI0 · Anti-Cocaine Antibody 7.5.21, Crystal Form III · 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
Every structure of UniProt Q6PIP8
Elsewhere: RCSB PDB 2AI0 · PDBe 2AI0 · UniProt Q6PIP8

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