Arsenic in PDB 1fu1: Crystal Structure of Human XRCC4

The structure of Crystal Structure of Human XRCC4, PDB code: 1fu1 was solved by M.Junop, M.Modesti, A.Guarne, M.Gellert, W.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.93 / 2.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	164.892, 74.793, 87.307, 90.00, 103.97, 90.00
R / Rfree (%)	23.1 / 26.3

The binding sites of Arsenic atom in the Crystal Structure of Human XRCC4 (pdb code 1fu1). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 8 binding sites of Arsenic where determined in the Crystal Structure of Human XRCC4, PDB code: 1fu1:
Jump to Arsenic binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Arsenic binding site 1 out of 8 in the Crystal Structure of Human XRCC4


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Crystal Structure of Human XRCC4 within 5.0Å range: probe atom residue distance (Å) B Occ A:As93 b:0.1 occ:1.00 AS A:CAS93 0.0 0.1 1.0 CE1 A:CAS93 1.9 0.6 1.0 CE2 A:CAS93 1.9 0.5 1.0 SG A:CAS93 2.3 0.5 1.0 CB A:CAS93 3.1 95.4 1.0 CA A:CAS93 3.9 87.6 1.0 O A:GLU91 4.2 86.4 1.0 N A:CAS93 4.3 89.7 1.0 O A:LEU113 4.5 79.0 1.0 C A:GLU91 4.7 87.3 1.0 C A:SER92 4.9 85.4 1.0 N A:LYS115 4.9 82.3 1.0 CD1 A:TRP43 4.9 65.5 1.0 CB A:LYS115 5.0 91.0 1.0 O A:LYS90 5.0 94.0 1.0 NE1 A:TRP43 5.0 68.7 1.0

Arsenic binding site 2 out of 8 in the Crystal Structure of Human XRCC4


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Crystal Structure of Human XRCC4 within 5.0Å range: probe atom residue distance (Å) B Occ A:As128 b:90.4 occ:1.00 AS A:CAS128 0.0 90.4 1.0 CE1 A:CAS128 1.9 88.0 1.0 CE2 A:CAS128 1.9 79.5 1.0 SG A:CAS128 2.3 77.2 1.0 CB A:CAS128 3.0 58.3 1.0 NH1 B:ARG407 4.1 86.3 1.0 O A:ARG124 4.3 54.1 1.0 CA A:CAS128 4.5 54.6 1.0 CA A:GLU125 4.6 52.1 1.0 OG1 B:THR417 4.6 82.1 1.0 O A:HOH505 4.7 52.7 1.0 C A:ARG124 4.8 52.0 1.0 N A:GLU125 4.9 52.9 1.0 CB B:THR417 5.0 73.2 1.0

Arsenic binding site 3 out of 8 in the Crystal Structure of Human XRCC4


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Crystal Structure of Human XRCC4 within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:55.8 occ:1.00 AS A:CAS130 0.0 55.8 1.0 CE1 A:CAS130 1.9 60.7 1.0 CE2 A:CAS130 1.9 63.7 1.0 SG A:CAS130 2.2 51.0 1.0 CB A:CAS130 3.1 44.5 1.0 CA A:CAS130 3.6 43.4 1.0 CG2 B:THR534 3.7 45.1 1.0 CB B:CAS530 4.0 52.5 1.0 CB B:THR534 4.4 45.1 1.0 C B:CAS530 4.6 45.9 1.0 O B:CAS530 4.6 42.8 1.0 N A:CAS130 4.6 46.4 1.0 C A:CAS130 4.7 42.4 1.0 CE2 B:CAS530 4.7 62.2 1.0 N B:LEU531 4.8 37.8 1.0 CD1 A:ILE5 4.8 54.3 1.0 O A:CAS130 4.8 43.2 1.0 CD2 A:TYR129 4.9 52.0 1.0 CE2 A:TYR129 4.9 55.0 1.0 CA B:CAS530 4.9 46.0 1.0

Arsenic binding site 4 out of 8 in the Crystal Structure of Human XRCC4


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Crystal Structure of Human XRCC4 within 5.0Å range: probe atom residue distance (Å) B Occ A:As165 b:78.1 occ:1.00 AS A:CAS165 0.0 78.1 1.0 CE1 A:CAS165 1.9 71.6 1.0 CE2 A:CAS165 1.9 68.3 1.0 SG A:CAS165 2.3 79.4 1.0 CB A:CAS165 3.2 67.0 1.0 C A:CAS165 3.9 72.3 1.0 N A:VAL166 4.1 73.0 1.0 O A:CAS165 4.1 66.7 1.0 CA A:CAS165 4.1 70.8 1.0 CA A:VAL166 4.6 74.9 1.0

Arsenic binding site 5 out of 8 in the Crystal Structure of Human XRCC4


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 5 of Crystal Structure of Human XRCC4 within 5.0Å range: probe atom residue distance (Å) B Occ B:As493 b:0.0 occ:1.00 AS B:CAS493 0.0 0.0 1.0 CE1 B:CAS493 1.9 0.5 1.0 CE2 B:CAS493 1.9 0.4 1.0 SG B:CAS493 2.2 0.4 1.0 CB B:CAS493 2.9 0.4 1.0 O B:SER492 3.7 89.9 1.0 C B:SER492 3.8 92.0 1.0 O B:GLU491 3.9 95.8 1.0 N B:CAS493 3.9 92.2 1.0 CA B:CAS493 4.0 93.0 1.0 C B:GLU491 4.2 95.5 1.0 O B:LYS490 4.3 95.6 1.0 N B:SER492 4.6 94.4 1.0 CA B:SER492 4.6 91.4 1.0 O B:LEU513 4.9 77.2 1.0 CA B:GLU491 5.0 97.9 1.0 C B:LYS490 5.0 90.6 1.0

Arsenic binding site 6 out of 8 in the Crystal Structure of Human XRCC4


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 6 of Crystal Structure of Human XRCC4 within 5.0Å range: probe atom residue distance (Å) B Occ B:As528 b:62.6 occ:1.00 AS B:CAS528 0.0 62.6 1.0 CE1 B:CAS528 1.9 62.3 1.0 CE2 B:CAS528 1.9 52.2 1.0 SG B:CAS528 2.3 60.3 1.0 CB B:CAS528 3.1 51.7 1.0 CA B:CAS528 4.6 48.5 1.0 OG1 A:THR17 4.7 60.7 1.0 O B:ARG524 4.7 58.6 1.0 CB A:THR17 4.8 55.0 1.0 CG2 A:THR17 4.9 61.8 1.0 NH1 A:ARG7 4.9 77.0 1.0 CA B:GLU525 4.9 49.3 1.0 O A:HOH508 5.0 65.2 1.0

Arsenic binding site 7 out of 8 in the Crystal Structure of Human XRCC4


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 7 of Crystal Structure of Human XRCC4 within 5.0Å range: probe atom residue distance (Å) B Occ B:As530 b:53.0 occ:1.00 AS B:CAS530 0.0 53.0 1.0 CE1 B:CAS530 1.9 60.4 1.0 CE2 B:CAS530 1.9 62.2 1.0 SG B:CAS530 2.2 52.5 1.0 CB B:CAS530 3.1 52.5 1.0 CA B:CAS530 3.6 46.0 1.0 CG2 A:THR134 3.9 60.9 1.0 CB A:CAS130 4.2 44.5 1.0 CE2 A:CAS130 4.3 63.7 1.0 CB A:THR134 4.5 58.1 1.0 N B:CAS530 4.6 47.6 1.0 O A:CAS130 4.6 43.2 1.0 C A:CAS130 4.6 42.4 1.0 C B:CAS530 4.8 45.9 1.0 N A:LEU131 4.8 40.5 1.0 O B:CAS530 4.9 42.8 1.0 CB B:THR533 5.0 47.3 1.0

Arsenic binding site 8 out of 8 in the Crystal Structure of Human XRCC4


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 8 of Crystal Structure of Human XRCC4 within 5.0Å range: probe atom residue distance (Å) B Occ B:As565 b:0.2 occ:1.00 AS B:CAS565 0.0 0.2 1.0 CE1 B:CAS565 1.9 0.6 1.0 CE2 B:CAS565 2.0 0.0 1.0 SG B:CAS565 2.3 0.3 1.0 CB B:CAS565 3.1 0.2 1.0 C B:CAS565 4.1 97.5 1.0 N B:VAL566 4.1 93.3 1.0 CA B:CAS565 4.3 0.2 1.0 O B:CAS565 4.5 0.2 1.0 CG2 B:VAL566 4.6 83.8 1.0 CA B:VAL566 4.7 90.3 1.0 CD B:LYS569 4.9 89.8 1.0 CE1 B:PHE562 5.0 71.8 1.0

M.S.Junop, M.Modesti, A.Guarne, R.Ghirlando, M.Gellert, W.Yang. Crystal Structure of the XRCC4 Dna Repair Protein and Implications For End Joining. Embo J. V. 19 5962 2000.
ISSN: ISSN 0261-4189
PubMed: 11080143
DOI: 10.1093/EMBOJ/19.22.5962