Arsenic in PDB 7rp2: Crystal Structure of Kas G12C in Complex with 2H11 Clamp

The structure of Crystal Structure of Kas G12C in Complex with 2H11 Clamp, PDB code: 7rp2 was solved by A.Oh, C.Tam, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.49 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	149.918, 68.796, 101.002, 90, 114.08, 90
R / Rfree (%)	20.8 / 22.5

The structure of Crystal Structure of Kas G12C in Complex with 2H11 Clamp also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Arsenic atom in the Crystal Structure of Kas G12C in Complex with 2H11 Clamp (pdb code 7rp2). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 3 binding sites of Arsenic where determined in the Crystal Structure of Kas G12C in Complex with 2H11 Clamp, PDB code: 7rp2:
Jump to Arsenic binding site number: 1; 2; 3;

Arsenic binding site 1 out of 3 in the Crystal Structure of Kas G12C in Complex with 2H11 Clamp


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 Kas G12C in Complex with 2H11 Clamp within 5.0Å range: probe atom residue distance (Å) B Occ H:As301 b:175.5 occ:1.00 AS H:CAC301 0.0 175.5 1.0 O1 H:CAC301 1.7 175.3 1.0 O2 H:CAC301 1.7 175.1 1.0 C1 H:CAC301 1.9 176.2 1.0 C2 H:CAC301 1.9 175.6 1.0 OE1 H:GLU50 4.0 78.8 1.0 OE2 H:GLU50 4.1 81.1 1.0 OG H:SER96 4.4 80.5 1.0 CD H:GLU50 4.5 77.8 1.0 O H:HOH401 4.6 79.0 1.0 NE1 I:TRP96 4.7 57.3 1.0 CZ2 I:TRP96 4.8 58.5 1.0 CB H:SER96 4.9 76.4 1.0 NE1 H:TRP34 4.9 65.0 1.0 CZ3 I:TRP91 5.0 55.1 1.0

Arsenic binding site 2 out of 3 in the Crystal Structure of Kas G12C in Complex with 2H11 Clamp


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 Kas G12C in Complex with 2H11 Clamp within 5.0Å range: probe atom residue distance (Å) B Occ I:As301 b:200.4 occ:1.00 AS I:CAC301 0.0 200.4 1.0 O1 I:CAC301 1.7 199.8 1.0 O2 I:CAC301 1.7 201.0 1.0 C1 I:CAC301 2.0 200.6 1.0 C2 I:CAC301 2.0 200.1 1.0 O H:ASP101 4.6 65.9 1.0

Arsenic binding site 3 out of 3 in the Crystal Structure of Kas G12C in Complex with 2H11 Clamp


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 Kas G12C in Complex with 2H11 Clamp within 5.0Å range: probe atom residue distance (Å) B Occ I:As302 b:183.8 occ:1.00 AS I:CAC302 0.0 183.8 1.0 O2 I:CAC302 1.8 184.4 1.0 O1 I:CAC302 1.8 183.3 1.0 C1 I:CAC302 2.0 183.5 1.0 C2 I:CAC302 2.0 183.7 1.0 NZ I:LYS103 3.7 65.6 1.0 OD2 I:ASP85 4.3 66.2 1.0 O H:GLY42 4.4 63.8 1.0 CG I:ASP85 4.5 65.9 1.0 OD1 I:ASP85 4.5 67.2 1.0 OH I:TYR87 4.6 54.0 1.0 O H:HOH405 4.7 57.5 1.0 O I:GLY100 4.8 52.6 1.0 CB I:LYS103 4.9 58.5 1.0 O I:GLY101 4.9 52.1 1.0 O I:HOH405 5.0 49.9 1.0

C.W.Davies, A.J.Oh, R.Mroue, M.Steffek, J.M.Bruning, Y.Xiao, S.Feng, S.Jayakar, E.Chan, V.Arumugam, S.C.Uribe, J.Drummond, A.Frommlet, C.Lu, Y.Franke, M.Merchant, H.Koeppen, J.G.Quinn, S.Malhotra, S.Do, L.Gazzard, H.E.Purkey, J.Rudolph, M.M.Mulvihill, J.T.Koerber, W.Wang, M.Evangelista. Conformation-Locking Antibodies For the Discovery and Characterization of Kras Inhibitors. Nat.Biotechnol. V. 40 769 2022.
ISSN: ISSN 1087-0156
PubMed: 34992247
DOI: 10.1038/S41587-021-01126-9