MolNFT v1 · #94752 · protein

Crystal structure of a trimeric bacterial microcompartment shell protein pdub

4I61 · Propanediol utilization protein pdub: “Crystal structure of a trimeric bacterial microcompartment shell protein pdub”. X-ray diffraction, 3 pockets (best druggability 0.64). MolNFT v1 #94752 on GenesisL1: 3D structure, binding sites…

PDB: 4I61
Type: protein
Length: 682 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Propanediol utilization protein pdub
UniProt: F8DQ39
Pockets: 3 · best druggability 0.64

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Propanediol utilization protein pdub	protein	228	36% helix, 30% strand	F8DQ39
B, C	Propanediol utilization protein pdub	protein	227	36% helix, 30% strand	F8DQ39

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	229	0.64	0.82	49	empty
2	268	0.62	0.80	49	empty
3	265	0.62	0.80	45	empty

Interfaces

3 interfaces between chains.

A–C · 1473 Å² buried · 19 hydrogen bonds · protein-protein
B–C · 1448 Å² buried · 19 hydrogen bonds · protein-protein
A–B · 1444 Å² buried · 18 hydrogen bonds · protein-protein

Compared structures

4I61 · Crystal structure of a trimeric bacterial microcompartment shell protein PduB · 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 F8DQ39
Elsewhere: RCSB PDB 4I61 · PDBe 4I61 · UniProt F8DQ39

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