Chlorine in PDB 3se2: Human Poly(Adp-Ribose) Polymerase 14 (PARP14/ARTD8) - Catalytic Domain in Complex with 6(5H)-Phenanthridinone

All present enzymatic activity of Human Poly(Adp-Ribose) Polymerase 14 (PARP14/ARTD8) - Catalytic Domain in Complex with 6(5H)-Phenanthridinone:
2.4.2.30;

The structure of Human Poly(Adp-Ribose) Polymerase 14 (PARP14/ARTD8) - Catalytic Domain in Complex with 6(5H)-Phenanthridinone, PDB code: 3se2 was solved by T.Karlberg, P.Schutz, C.H.Arrowsmith, H.Berglund, C.Bountra, R.Collins, A.M.Edwards, T.Ekblad, S.Graslund, E.Kouznetsova, M.Moche, P.Nordlund, T.Nyman, A.G.Thorsell, L.Tresaugues, J.Weigelt, M.I.Siponen, H.Schuler, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.57 / 2.30
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.372, 82.372, 434.478, 90.00, 90.00, 120.00
R / Rfree (%)	20.8 / 25.5

The binding sites of Chlorine atom in the Human Poly(Adp-Ribose) Polymerase 14 (PARP14/ARTD8) - Catalytic Domain in Complex with 6(5H)-Phenanthridinone (pdb code 3se2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Poly(Adp-Ribose) Polymerase 14 (PARP14/ARTD8) - Catalytic Domain in Complex with 6(5H)-Phenanthridinone, PDB code: 3se2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Poly(Adp-Ribose) Polymerase 14 (PARP14/ARTD8) - Catalytic Domain in Complex with 6(5H)-Phenanthridinone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Poly(Adp-Ribose) Polymerase 14 (PARP14/ARTD8) - Catalytic Domain in Complex with 6(5H)-Phenanthridinone within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl2 b:19.5 occ:1.00 ND2 C:ASN1612 3.6 14.1 1.0 ND2 A:ASN1612 3.9 13.1 1.0 CG A:PRO1609 4.0 15.5 1.0 CZ C:PHE1536 4.0 16.8 1.0 CA A:PRO1609 4.0 15.0 1.0 CE1 C:PHE1536 4.0 16.1 1.0 CZ A:PHE1536 4.0 16.6 1.0 CB A:PRO1609 4.1 15.2 1.0 CE1 A:PHE1536 4.1 15.7 1.0 CA C:PRO1609 4.3 15.6 1.0 N A:PRO1609 4.4 15.2 1.0 CG1 A:VAL1608 4.5 13.2 1.0 CG C:PRO1609 4.6 16.1 1.0 CD A:PRO1609 4.6 15.1 1.0 CG1 C:VAL1608 4.7 13.8 1.0 CB C:PRO1609 4.7 15.8 1.0 NH1 C:ARG1613 4.7 23.5 1.0 CG C:ASN1612 4.7 14.2 1.0 N C:PRO1609 4.7 15.5 1.0 CG2 C:VAL1538 4.8 16.6 1.0 C A:VAL1608 5.0 14.9 1.0 CB C:ASN1612 5.0 14.1 1.0

Chlorine binding site 2 out of 2 in the Human Poly(Adp-Ribose) Polymerase 14 (PARP14/ARTD8) - Catalytic Domain in Complex with 6(5H)-Phenanthridinone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Poly(Adp-Ribose) Polymerase 14 (PARP14/ARTD8) - Catalytic Domain in Complex with 6(5H)-Phenanthridinone within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1 b:19.2 occ:1.00 ND2 B:ASN1612 3.7 11.9 1.0 ND2 D:ASN1612 3.7 11.8 1.0 CZ D:PHE1536 3.9 16.1 1.0 CE1 D:PHE1536 3.9 15.2 1.0 CA B:PRO1609 4.0 15.4 1.0 CG B:PRO1609 4.0 15.9 1.0 CB B:PRO1609 4.1 15.6 1.0 CZ B:PHE1536 4.1 16.9 1.0 CE1 B:PHE1536 4.1 15.9 1.0 CA D:PRO1609 4.2 15.5 1.0 CG D:PRO1609 4.3 16.3 1.0 N B:PRO1609 4.4 15.4 1.0 CB D:PRO1609 4.4 15.8 1.0 CG1 B:VAL1608 4.5 13.9 1.0 N D:PRO1609 4.7 15.3 1.0 CD B:PRO1609 4.7 15.5 1.0 CG B:ASN1612 4.8 14.2 1.0 CG1 D:VAL1608 4.8 13.2 1.0 CG D:ASN1612 4.8 12.9 1.0 CG2 D:VAL1538 4.8 15.7 1.0 C B:VAL1608 4.8 15.4 1.0 O B:VAL1608 4.9 16.1 1.0 CB D:ASN1612 4.9 14.0 1.0 O D:VAL1608 5.0 15.7 1.0 CD D:PRO1609 5.0 15.3 1.0

E.Wahlberg, T.Karlberg, E.Kouznetsova, N.Markova, A.Macchiarulo, A.G.Thorsell, E.Pol, A.Frostell, T.Ekblad, D.Oncu, B.Kull, G.M.Robertson, R.Pellicciari, H.Schuler, J.Weigelt. Family-Wide Chemical Profiling and Structural Analysis of Parp and Tankyrase Inhibitors. Nat.Biotechnol. V. 30 283 2012.
ISSN: ISSN 1087-0156
PubMed: 22343925
DOI: 10.1038/NBT.2121