MolNFT v1 · #135755 · protein + DNA

DNA polymerase beta S229L crystallized in peg 400

5U8I: “DNA polymerase beta S229L crystallized in peg 400”. X-ray diffraction, 1 ligand (NA), 2 pockets (best druggability 0.72). MolNFT v1 #135755 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5U8I
Type: protein + DNA
Length: 349 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: DNA polymerase beta; DNA (5'-D(*CP*CP*GP*AP*CP*AP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)- 3'); DNA…
EC: 2.7.7.7, 4.2.99.-
UniProt: P06746
Ligands: NA
Pockets: 2 · best druggability 0.72

Structure

x-ray diffraction · 4 distinct chains · 51% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	DNA polymerase beta (EC 2.7.7.7, 4.2.99.-)	protein	318	51% helix, 13% strand	P06746
T	DNA (5'-D(CPCPGPAPCPAPGPCPGPCPAPTPCPAPGPC)- 3')	dna	16	—	—
P	DNA (5'-D(GPCPTPGPAPTPGPCPGPC)-3')	dna	10	—	—
D	DNA (5'-D(GPTPCPGP*G)-3')	dna	5	—	—

Ligands and binding sites

NA · Sodium ion · metal · 2 copies · chains A, D, P

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	963	0.72	0.76	76	empty
2	181	0.59	0.83	25	empty

Interfaces

5 interfaces between chains.

T–P · 477 Å² buried · 49 hydrogen bonds · nucleic-nucleic
A–T · 445 Å² buried · 7 hydrogen bonds · protein-nucleic
A–P · 380 Å² buried · 8 hydrogen bonds · protein-nucleic
A–D · 330 Å² buried · 7 hydrogen bonds · protein-nucleic
T–D · 227 Å² buried · 21 hydrogen bonds · nucleic-nucleic

Compared structures

5U8I · DNA Polymerase Beta S229L crystallized in PEG 400 · the same entry in another collection · chain A against A, TM-score 1.00
P06746 · AlphaFold monomer V2.0 prediction for DNA polymerase beta (P06746) · a predicted model of the same protein · chain A against A, TM-score 0.95

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 P06746
Elsewhere: RCSB PDB 5U8I · PDBe 5U8I · UniProt P06746

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