MolNFT v1 · #174450 · protein

Adhe spirosome in extended conformation

7BVP · Aldehyde-alcohol dehydrogenase: “Adhe spirosome in extended conformation”. Electron microscopy, 2 ligands (NAD, ZN), 20 pockets (best druggability 0.85). MolNFT v1 #174450 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 7BVP
Type: protein
Length: 5,214 residues
Chains: 6
Method: electron microscopy
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aldehyde-alcohol dehydrogenase
EC: 1.1.1.1, 1.2.1.10
UniProt: P0A9Q7
Ligands: NAD, ZN
Pockets: 20 · best druggability 0.85

Structure

electron microscopy · 1 distinct chain · 42% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F	Aldehyde-alcohol dehydrogenase (EC 1.1.1.1, 1.2.1.10)	protein	869	42% helix, 14% strand	P0A9Q7

Ligands and binding sites

NAD · Nicotinamide-adenine-dinucleotide · ligand · 12 copies · chains A, B, C, D, E, F
ZN · Zinc ion · metal · 6 copies · chains A, B, C, D, E, 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	283	0.85	0.95	48	empty
2	1163	0.84	0.84	121	empty
3	401	0.84	0.91	63	empty
4	287	0.83	0.93	48	empty
5	346	0.83	0.92	56	empty

Interfaces

10 interfaces between chains.

E–F · 5626 Å² buried · 69 hydrogen bonds · protein-protein
C–D · 5621 Å² buried · 68 hydrogen bonds · protein-protein
A–B · 5594 Å² buried · 67 hydrogen bonds · protein-protein
D–E · 2068 Å² buried · 24 hydrogen bonds · protein-protein
B–C · 2053 Å² buried · 22 hydrogen bonds · protein-protein

Compared structures

7BVP · AdhE spirosome in extended conformation · the same entry in another collection · chain F against F, TM-score 1.00
P0A9Q7 · AlphaFold monomer V2.0 prediction for aldehyde-alcohol dehydrogenase (P0A9Q7) · a predicted model of the same protein · chain E against A, TM-score 0.99

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 P0A9Q7
Elsewhere: RCSB PDB 7BVP · PDBe 7BVP · UniProt P0A9Q7

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