MolNFT v1 · #78879 · protein

Crystal structure of major peanut allergen ara H 1

3SMH · Allergen ara H 1, clone P41B: “Crystal structure of major peanut allergen ara H 1”. X-ray diffraction, 20 pockets (best druggability 0.79). MolNFT v1 #78879 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3SMH
Type: protein
Length: 2,210 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Allergen ara H 1, clone P41B
UniProt: P43238
Pockets: 20 · best druggability 0.79

Structure

x-ray diffraction · 6 distinct chains · 18% helix, 46% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Allergen ara H 1, clone P41B	protein	373	18% helix, 46% strand	P43238
B	Allergen ara H 1, clone P41B	protein	365	18% helix, 45% strand	P43238
C	Allergen ara H 1, clone P41B	protein	370	18% helix, 46% strand	P43238
D	Allergen ara H 1, clone P41B	protein	373	18% helix, 45% strand	P43238
E	Allergen ara H 1, clone P41B	protein	365	18% helix, 45% strand	P43238
F	Allergen ara H 1, clone P41B	protein	364	19% helix, 46% strand	P43238

Pockets

20 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	876	0.79	0.82	98	empty
2	593	0.72	0.80	62	empty
3	458	0.67	0.79	48	empty
4	397	0.64	0.78	50	empty
5	239	0.55	0.77	32	empty

Interfaces

12 interfaces between chains.

A–D · 2752 Å² buried · 39 hydrogen bonds · protein-protein
C–D · 2689 Å² buried · 35 hydrogen bonds · protein-protein
A–C · 2680 Å² buried · 39 hydrogen bonds · protein-protein
B–F · 2621 Å² buried · 38 hydrogen bonds · protein-protein
B–E · 2568 Å² buried · 38 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 modified (oxidation).

Compared structures

3SMH · Crystal structure of major peanut allergen Ara h 1 · the same entry in another collection · chain F against F, TM-score 1.00
P43238 · AlphaFold monomer V2.0 prediction for allergen ara H 1, clone P41B (P43238) · a predicted model of the same protein · chain F 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
Every structure of UniProt P43238
Elsewhere: RCSB PDB 3SMH · PDBe 3SMH · UniProt P43238

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