MolNFT v1 · #91378 · protein

Crystal structure of a covalently fused NBS1-MRE11 complex with one manganese ion per active site

4FBK · DNA repair and telomere maintenance protein NBS1,DNA repair…: “Crystal structure of a covalently fused NBS1-MRE11 complex with one manganese ion per active site”. X-ray diffraction, 2 ligands (MN, SO4), 8 pockets (best druggability…

PDB: 4FBK
Type: protein
Length: 830 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: DNA repair and telomere maintenance protein NBS1,DNA repair protein RAD32 chimeric protein
UniProt: O43070, Q09683
Ligands: MN, SO4
Pockets: 8 · best druggability 0.68

Structure

x-ray diffraction · 2 distinct chains · 25% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	DNA repair and telomere maintenance protein NBS1,DNA repair protein RAD32 chimeric protein	protein	424	24% helix, 26% strand	O43070, Q09683
B	DNA repair and telomere maintenance protein NBS1,DNA repair protein RAD32 chimeric protein	protein	406	25% helix, 26% strand	O43070, Q09683

Ligands and binding sites

MN · Manganese (II) ion · metal · 2 copies · chains A, B
SO4 · Sulfate ion · ion · 4 copies · chains A, B

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

Pockets

8 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	63	0.68	0.95	27	empty
2	294	0.55	0.76	46	empty
3	97	0.53	0.83	21	SO4
4	185	0.50	0.77	31	SO4
5	178	0.47	0.75	26	empty

Interfaces

1 interface between chains.

A–B · 1759 Å² buried · 22 hydrogen bonds · protein-protein

Compared structures

4FBK · Crystal structure of a covalently fused Nbs1-Mre11 complex with one manganese ion per… · the same entry in another collection · chain A against A, TM-score 1.00
Q09683 · AlphaFold monomer V2.0 prediction for DNA repair protein RAD32 (Q09683) · a predicted model of the same protein · chain B against A, TM-score 0.94
O43070 · AlphaFold monomer V2.0 prediction for DNA repair and telomere maintenance protein NBS1… · a predicted model of the same protein · chain B against A, TM-score 0.24

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 O43070
Every structure of UniProt Q09683
Elsewhere: RCSB PDB 4FBK · PDBe 4FBK · UniProt O43070 · UniProt Q09683

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