MolNFT v1 · #74921 · protein

The catalytic fragment of POLY(ADP-ribose) polymerase complexed with 3-methoxybenzamide

3PAX: “The catalytic fragment of POLY(ADP-ribose) polymerase complexed with 3-methoxybenzamide”. X-ray diffraction, 1 ligand (3MB), 2 pockets (best druggability 0.78). MolNFT v1 #74921 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 3PAX
Type: protein
Length: 350 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: POLY(ADP-ribose) polymerase
EC: 2.4.2.30
UniProt: P26446
Ligands: 3MB
Pockets: 2 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	POLY(ADP-ribose) polymerase (EC 2.4.2.30)	protein	350	39% helix, 25% strand	P26446

Ligands and binding sites

3MB · 3-methoxybenzamide · ligand · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	442	0.78	0.86	39	3MB
2	77	0.32	0.74	18	empty

Compared structures

3PAX · The catalytic fragment of POLY(ADP-ribose) polymerase complexed with 3-methoxybenzamide · the same entry in another collection · chain A against A, TM-score 1.00
P26446 · AlphaFold monomer V2.0 prediction for poly [ADP-ribose] polymerase 1 (P26446) · a predicted model of the same protein · chain A 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 P26446
Elsewhere: RCSB PDB 3PAX · PDBe 3PAX · UniProt P26446

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