MolNFT v1 · #11467 · protein

Crystal structure of Fab-estradiol complexes

1JNN · Monoclonal anti-estradiol 17E12E5 immunoglobulin kappa chain: “Crystal structure of Fab-estradiol complexes”. X-ray diffraction, 1 ligand (EST), 4 pockets (best druggability 0.62). MolNFT v1 #11467 on GenesisL1: 3D structure…

PDB: 1JNN
Type: protein
Length: 425 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Monoclonal anti-estradiol 17E12E5 immunoglobulin kappa chain; Monoclonal anti-estradiol…
Ligands: EST
Pockets: 4 · best druggability 0.62

Structure

x-ray diffraction · 2 distinct chains · 8% helix, 49% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
L	Monoclonal anti-estradiol 17E12E5 immunoglobulin kappa chain	protein	211	6% helix, 50% strand	—
H	Monoclonal anti-estradiol 17E12E5 immunoglobulin gamma-1 chain	protein	214	9% helix, 48% strand	—

Ligands and binding sites

EST · Estradiol · ligand · chains L, H

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

Pockets

4 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	623	0.62	0.74	64	empty
2	137	0.55	0.82	21	EST
3	145	0.48	0.78	22	empty
4	59	0.44	0.83	18	empty

Interfaces

1 interface between chains.

L–H · 1644 Å² buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

1JNN · Crystal Structure of Fab-Estradiol Complexes · 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 1JNN · PDBe 1JNN

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