MolNFT v1 · #83311 · protein

Crystal structure of anti-prostaglandin E2 Fab fragment

3WE6 · Mab Fab H fragment: “Crystal structure of anti-prostaglandin E2 Fab fragment”. X-ray diffraction, 4 pockets (best druggability 0.64). MolNFT v1 #83311 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3WE6
Type: protein
Length: 429 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mab Fab H fragment; Mab Fab L fragment
Pockets: 4 · best druggability 0.64

Structure

x-ray diffraction · 2 distinct chains · 6% helix, 52% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mab Fab H fragment	protein	212	7% helix, 54% strand	—
B	Mab Fab L fragment	protein	217	6% helix, 51% strand	—

Ligands and binding sites

IPA · Isopropyl alcohol · additive · chains A, B

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	172	0.64	0.84	30	IPA
2	436	0.59	0.75	55	empty
3	75	0.33	0.75	26	empty
4	65	0.29	0.74	17	empty

Interfaces

1 interface between chains.

A–B · 1689 Å² buried · 16 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

3WE6 · Crystal structure of anti-Prostaglandin E2 Fab fragment · the same entry in another collection · chain A against A, 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 3WE6 · PDBe 3WE6

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