MolNFT v1 · #158361 · protein

Crystal structure of human parp-1 art domain bound inhibitor UTT63

6NRH · Poly [ADP-ribose] polymerase 1: “Crystal structure of human parp-1 art domain bound inhibitor UTT63”. X-ray diffraction, 2 ligands (KYP, SO4), 1 pocket (best druggability 0.57). MolNFT v1 #158361 on GenesisL1: 3D structure, binding…

PDB: 6NRH
Type: protein
Length: 240 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Poly [ADP-ribose] polymerase 1
EC: 2.4.2.30, 2.4.2.-
UniProt: P09874
Ligands: KYP, SO4
Pockets: 1 · best druggability 0.57

Structure

x-ray diffraction · 1 distinct chain · 26% helix, 35% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Poly [ADP-ribose] polymerase 1 (EC 2.4.2.30, 2.4.2.-)	protein	240	26% helix, 35% strand	P09874

Ligands and binding sites

KYP · 3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide · ligand · chains A
SO4 · Sulfate ion · ion · 5 copies · chains A
DMS · Dimethyl sulfoxide · additive · 2 copies · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	223	0.57	0.79	27	KYP, DMS

Compared structures

6NRH · Crystal Structure of human PARP-1 ART domain bound inhibitor UTT63 · 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 6NRH · PDBe 6NRH · UniProt P09874

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