Zinc in PDB 8g0h: Human PARP1 DELTAV687-E688 Bound to UKTT5 (Compound 10) and to A Dna Double Strand Break.

All present enzymatic activity of Human PARP1 DELTAV687-E688 Bound to UKTT5 (Compound 10) and to A Dna Double Strand Break.:
2.4.2.30;

The structure of Human PARP1 DELTAV687-E688 Bound to UKTT5 (Compound 10) and to A Dna Double Strand Break., PDB code: 8g0h was solved by E.Rouleau-Turcotte, J.M.Pascal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.59 / 3.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	108.066, 110.172, 117.086, 90, 114.51, 90
R / Rfree (%)	24 / 30.6

The binding sites of Zinc atom in the Human PARP1 DELTAV687-E688 Bound to UKTT5 (Compound 10) and to A Dna Double Strand Break. (pdb code 8g0h). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Human PARP1 DELTAV687-E688 Bound to UKTT5 (Compound 10) and to A Dna Double Strand Break., PDB code: 8g0h:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Human PARP1 DELTAV687-E688 Bound to UKTT5 (Compound 10) and to A Dna Double Strand Break.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human PARP1 DELTAV687-E688 Bound to UKTT5 (Compound 10) and to A Dna Double Strand Break. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:227.1 occ:1.00 ND1 A:HIS53 2.0 223.4 1.0 SG A:CYS56 2.3 256.8 1.0 SG A:CYS24 2.3 254.6 1.0 SG A:CYS21 2.4 281.0 1.0 CG A:HIS53 2.9 225.7 1.0 CE1 A:HIS53 3.1 220.4 1.0 CB A:CYS21 3.1 271.3 1.0 CB A:HIS53 3.2 235.8 1.0 CB A:CYS56 3.2 236.3 1.0 N A:HIS53 3.7 219.2 1.0 CB A:CYS24 3.7 243.8 1.0 CA A:HIS53 4.0 234.2 1.0 CD2 A:HIS53 4.1 229.8 1.0 NE2 A:HIS53 4.2 225.7 1.0 N A:CYS24 4.3 236.7 1.0 CA A:CYS21 4.6 269.6 1.0 CA A:CYS24 4.6 242.8 1.0 CA A:CYS56 4.6 238.4 1.0 C A:TYR52 4.9 209.6 1.0 N A:CYS56 4.9 238.1 1.0

Zinc binding site 2 out of 4 in the Human PARP1 DELTAV687-E688 Bound to UKTT5 (Compound 10) and to A Dna Double Strand Break.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human PARP1 DELTAV687-E688 Bound to UKTT5 (Compound 10) and to A Dna Double Strand Break. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:157.0 occ:1.00 SG A:CYS321 2.3 188.1 1.0 SG A:CYS295 2.3 239.6 1.0 SG A:CYS298 2.3 175.1 1.0 SG A:CYS311 2.3 182.3 1.0 CB A:CYS295 3.1 201.6 1.0 CB A:CYS311 3.2 182.7 1.0 CG2 A:VAL323 3.5 189.6 1.0 CB A:CYS321 3.6 213.4 1.0 CB A:CYS298 3.7 198.8 1.0 CB A:VAL323 3.7 188.9 1.0 N A:CYS298 3.8 207.9 1.0 CA A:CYS298 4.3 217.7 1.0 CG1 A:VAL323 4.5 223.8 1.0 CA A:CYS295 4.6 198.8 1.0 CB A:GLU297 4.6 202.9 1.0 N A:SER299 4.6 217.9 1.0 N A:GLY300 4.6 194.1 1.0 CA A:CYS311 4.7 176.2 1.0 C A:CYS298 4.8 203.0 1.0 O A:GLY300 4.8 186.5 1.0 N A:GLU297 4.9 206.5 1.0 C A:GLU297 4.9 205.3 1.0 N A:VAL323 4.9 187.3 1.0 CA A:CYS321 4.9 192.8 1.0 CA A:VAL323 5.0 187.4 1.0 CD1 A:LEU302 5.0 177.5 1.0

Zinc binding site 3 out of 4 in the Human PARP1 DELTAV687-E688 Bound to UKTT5 (Compound 10) and to A Dna Double Strand Break.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Human PARP1 DELTAV687-E688 Bound to UKTT5 (Compound 10) and to A Dna Double Strand Break. within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn401 b:136.9 occ:1.00 SG C:CYS311 2.3 172.0 1.0 SG C:CYS298 2.3 182.4 1.0 SG C:CYS321 2.4 183.8 1.0 SG C:CYS295 2.4 196.0 1.0 CB C:CYS321 3.1 196.7 1.0 CB C:CYS311 3.2 185.5 1.0 CB C:CYS295 3.3 186.3 1.0 CB C:CYS298 3.8 202.6 1.0 N C:CYS298 3.9 189.0 1.0 CA C:CYS298 4.4 194.8 1.0 CB C:VAL323 4.4 195.9 1.0 OE1 C:GLU297 4.5 252.0 1.0 CA C:CYS321 4.5 187.3 1.0 CG2 C:VAL323 4.6 196.6 1.0 CA C:CYS311 4.7 180.3 1.0 O C:GLY300 4.7 180.8 1.0 CB C:GLU297 4.7 203.2 1.0 CA C:CYS295 4.7 180.6 1.0 N C:SER299 4.8 177.4 1.0 N C:GLY300 4.9 179.2 1.0 C C:CYS298 4.9 175.3 1.0 N C:GLU297 4.9 199.8 1.0 N C:GLY313 5.0 204.6 1.0 C C:GLU297 5.0 196.0 1.0

Zinc binding site 4 out of 4 in the Human PARP1 DELTAV687-E688 Bound to UKTT5 (Compound 10) and to A Dna Double Strand Break.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Human PARP1 DELTAV687-E688 Bound to UKTT5 (Compound 10) and to A Dna Double Strand Break. within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn402 b:254.4 occ:1.00 ND1 C:HIS53 2.0 236.2 1.0 SG C:CYS24 2.3 242.5 1.0 SG C:CYS21 2.3 258.9 1.0 SG C:CYS56 2.3 228.8 1.0 CB C:CYS21 2.9 228.1 1.0 CE1 C:HIS53 3.0 237.2 1.0 CG C:HIS53 3.1 236.9 1.0 CB C:CYS56 3.3 229.4 1.0 CB C:HIS53 3.4 257.0 1.0 CB C:CYS24 3.7 282.5 1.0 N C:HIS53 3.9 263.1 1.0 NE2 C:HIS53 4.1 231.2 1.0 CD2 C:HIS53 4.2 227.8 1.0 N C:CYS24 4.2 245.0 1.0 CA C:HIS53 4.3 271.3 1.0 CA C:CYS21 4.4 216.9 1.0 CA C:CYS24 4.5 264.7 1.0 CA C:CYS56 4.7 243.3 1.0

E.Rouleau-Turcotte, J.M.Pascal. Novel Modifications of Parp Inhibitor Veliparib Increase PARP1 Binding to Dna Breaks To Be Published.