MolNFT v1 · #138717 · protein

Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor

5WRZ · Poly [ADP-ribose] polymerase 1: “Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor”. X-ray diffraction, 1 ligand (7U3), 6 pockets (best druggability 0.80). MolNFT v1 #138717 on GenesisL1: 3D structure…

PDB: 5WRZ
Type: protein
Length: 702 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Poly [ADP-ribose] polymerase 1
EC: 2.4.2.30
UniProt: P09874
Ligands: 7U3
Pockets: 6 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Poly [ADP-ribose] polymerase 1 (EC 2.4.2.30)	protein	351	39% helix, 24% strand	P09874

Ligands and binding sites

7U3 · 7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one · ligand · 2 copies · chains A, B

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

Pockets

6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	342	0.80	0.90	37	7U3
2	349	0.80	0.90	39	7U3
3	447	0.70	0.81	50	empty
4	85	0.55	0.86	15	empty
5	102	0.47	0.80	25	empty

Interfaces

1 interface between chains.

A–B · 926 Å² buried · 7 hydrogen bonds · protein-protein

Compared structures

5WRZ · Structure of human PARP1 catalytic domain bound to a phthalazi inhibitor · 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 P09874
Elsewhere: RCSB PDB 5WRZ · PDBe 5WRZ · UniProt P09874

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