MolNFT v1 · #95450 · protein

Crystal structure of hcra-W1266A

4IQP · Botulinum neurotoxin type a: “Crystal structure of hcra-W1266A”. X-ray diffraction, 3 pockets (best druggability 0.70). MolNFT v1 #95450 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4IQP
Type: protein
Length: 419 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Botulinum neurotoxin type a
EC: 3.4.24.69
UniProt: P10845
Pockets: 3 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 6% helix, 45% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Botulinum neurotoxin type a (EC 3.4.24.69)	protein	419	6% helix, 45% strand	P10845

Ligands and binding sites

GOL · Glycerol · additive · 2 copies · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	393	0.70	0.82	40	GOL
2	73	0.46	0.82	19	empty
3	57	0.34	0.78	18	empty

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

4IQP · Crystal Structure of HCRA-W1266A · 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
Every structure of UniProt P10845
Elsewhere: RCSB PDB 4IQP · PDBe 4IQP · UniProt P10845

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