MolNFT v1 · #121335 · protein

Alcohol oxidase AOX1 from pichia pastoris

5HSA · Alcohol oxidase 1: “Alcohol oxidase AOX1 from pichia pastoris”. X-ray diffraction, 4 ligands (FAS, CA, PO4), 20 pockets (best druggability 0.91). MolNFT v1 #121335 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5HSA
Type: protein
Length: 5,296 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Alcohol oxidase 1
EC: 1.1.3.13
UniProt: F2QY27
Ligands: FAS, CA, PO4, CL
Pockets: 20 · best druggability 0.91

Structure

x-ray diffraction · 1 distinct chain · 31% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F, G, H	Alcohol oxidase 1 (EC 1.1.3.13)	protein	662	31% helix, 21% strand	F2QY27

Ligands and binding sites

FAS · Arabino-flavin-adenine dinucleotide · ligand · 8 copies · chains A, B, C, D, E, F, G, H
CA · Calcium ion · metal · 8 copies · chains A, B, C, D, E, F, G
PO4 · Phosphate ion · ion · 2 copies · chains A, B, C, D, E, F, G, H
CL · Chloride ion · ion · chains C, D
P6G · Hexaethylene glycol · additive · 9 copies · chains A, E, B, G, C, D, H, F
PGE · Triethylene glycol · additive · 9 copies · chains A, E, B, G, C, F, D, H
GOL · Glycerol · additive · 2 copies · chains C, F

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1012	0.91	0.93	128	PGE, FAS
2	1064	0.91	0.93	147	FAS, P6G
3	1018	0.88	0.90	140	empty
4	937	0.88	0.90	131	PGE
5	574	0.88	0.93	85	FAS

Interfaces

13 interfaces between chains.

A–E · 2798 Å² buried · 47 hydrogen bonds · protein-protein
C–F · 2796 Å² buried · 45 hydrogen bonds · protein-protein
B–G · 2793 Å² buried · 45 hydrogen bonds · protein-protein
D–H · 2770 Å² buried · 43 hydrogen bonds · protein-protein
A–B · 2157 Å² buried · 29 hydrogen bonds · protein-protein

Compared structures

5HSA · Alcohol Oxidase AOX1 from Pichia Pastoris · the same entry in another collection · chain H against H, TM-score 1.00
F2QY27 · AlphaFold monomer V2.0 prediction for alcohol oxidase 1 (F2QY27) · a predicted model of the same protein · chain H against A, TM-score 0.97

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 F2QY27
Elsewhere: RCSB PDB 5HSA · PDBe 5HSA · UniProt F2QY27

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