MolNFT v1 · #93194 · protein

Human ARTD1 (PARP1) - catalytic domain in complex with inhibitor ME0328

4GV7 · Poly [ADP-ribose] polymerase 1: “Human ARTD1 (PARP1) - catalytic domain in complex with inhibitor ME0328”. X-ray diffraction, 1 ligand (MEW), 17 pockets (best druggability 0.80). MolNFT v1 #93194 on GenesisL1: 3D structure, binding…

PDB: 4GV7
Type: protein
Length: 1,392 residues
Chains: 4
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: MEW
Pockets: 17 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Poly [ADP-ribose] polymerase 1 (EC 2.4.2.30)	protein	348	38% helix, 23% strand	P09874

Ligands and binding sites

MEW · 2-methylquinazolin-4(3H)-one · ligand · 4 copies · chains A, B, C, D

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

Pockets

17 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	456	0.80	0.87	36	MEW
2	742	0.79	0.83	87	empty
3	360	0.79	0.89	41	MEW
4	429	0.79	0.87	36	MEW
5	377	0.78	0.88	42	MEW

Interfaces

4 interfaces between chains.

B–D · 932 Å² buried · 13 hydrogen bonds · protein-protein
A–C · 871 Å² buried · 14 hydrogen bonds · protein-protein
A–B · 224 Å² buried · 3 hydrogen bonds · protein-protein
C–D · 134 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

4GV7 · Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor ME0328 · 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 4GV7 · PDBe 4GV7 · UniProt P09874

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