Chlorine in PDB 8d4z: Crystal Structure of USP7 in Complex with Allosteric Inhibitor FX1- 3763

All present enzymatic activity of Crystal Structure of USP7 in Complex with Allosteric Inhibitor FX1- 3763:
3.4.19.12;

The structure of Crystal Structure of USP7 in Complex with Allosteric Inhibitor FX1- 3763, PDB code: 8d4z was solved by J.A.Bell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.30 / 2.26
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.235, 65.506, 85.086, 90, 94.7, 90
R / Rfree (%)	20.3 / 26

The binding sites of Chlorine atom in the Crystal Structure of USP7 in Complex with Allosteric Inhibitor FX1- 3763 (pdb code 8d4z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of USP7 in Complex with Allosteric Inhibitor FX1- 3763, PDB code: 8d4z:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of USP7 in Complex with Allosteric Inhibitor FX1- 3763


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of USP7 in Complex with Allosteric Inhibitor FX1- 3763 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2001 b:64.9 occ:1.00 CL1 A:QBL2001 0.0 64.9 1.0 C1 A:QBL2001 1.7 59.8 1.0 C2 A:QBL2001 2.7 62.9 1.0 C18 A:QBL2001 2.7 57.3 1.0 HB2 A:ASN512 2.7 75.0 1.0 H2 A:QBL2001 2.8 64.9 1.0 H18 A:QBL2001 2.8 59.3 1.0 HB3 A:HIS456 2.9 63.9 1.0 HG3 A:ARG408 3.0 65.3 1.0 HE3 A:LYS420 3.2 88.8 1.0 HB3 A:TYR514 3.2 46.8 1.0 HD21 A:ASN512 3.3 84.8 1.0 HB3 A:ARG408 3.4 67.8 1.0 HB3 A:ASN512 3.5 75.0 1.0 HD2 A:ARG408 3.5 63.8 1.0 CB A:ASN512 3.6 73.0 1.0 HE2 A:LYS420 3.8 88.8 1.0 CG A:ARG408 3.8 63.3 1.0 HB2 A:ARG408 3.8 67.8 1.0 CB A:HIS456 3.9 61.9 1.0 CB A:ARG408 3.9 65.8 1.0 CE A:LYS420 3.9 86.8 1.0 HD1 A:TYR514 4.0 54.0 1.0 HZ3 A:LYS420 4.0 90.9 1.0 C3 A:QBL2001 4.0 64.5 1.0 ND2 A:ASN512 4.0 82.8 1.0 C5 A:QBL2001 4.0 59.1 1.0 HB2 A:HIS456 4.1 63.9 1.0 CD A:ARG408 4.2 61.8 1.0 ND1 A:HIS456 4.2 63.4 1.0 CB A:TYR514 4.2 44.8 1.0 CG A:ASN512 4.2 81.0 1.0 O A:ASN512 4.2 66.2 1.0 HE2 A:PHE409 4.2 74.0 1.0 CG A:HIS456 4.3 63.6 1.0 NZ A:LYS420 4.5 88.9 1.0 HB2 A:TYR514 4.5 46.8 1.0 C4 A:QBL2001 4.6 58.8 1.0 CD1 A:TYR514 4.6 52.0 1.0 H A:HIS456 4.7 62.9 1.0 HG2 A:ARG408 4.7 65.3 1.0 CG A:TYR514 4.7 48.7 1.0 CA A:ASN512 4.8 74.5 1.0 HD22 A:ASN512 4.8 84.8 1.0 C A:ASN512 4.8 67.2 1.0 H A:ASN512 4.9 78.4 1.0 HG3 A:LYS420 4.9 85.6 1.0 CE2 A:PHE409 4.9 72.0 1.0 HE A:ARG408 5.0 67.3 1.0 NE A:ARG408 5.0 65.3 1.0 HD3 A:ARG408 5.0 63.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of USP7 in Complex with Allosteric Inhibitor FX1- 3763


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of USP7 in Complex with Allosteric Inhibitor FX1- 3763 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1002 b:61.2 occ:1.00 CL1 B:QBL1002 0.0 61.2 1.0 C1 B:QBL1002 1.7 56.7 1.0 C2 B:QBL1002 2.7 60.9 1.0 C18 B:QBL1002 2.7 54.2 1.0 HE3 B:LYS420 2.8 88.3 1.0 HB3 B:HIS456 2.8 69.1 1.0 H18 B:QBL1002 2.8 56.2 1.0 H2 B:QBL1002 2.8 62.9 1.0 HB2 B:ASN512 2.9 74.9 1.0 HG3 B:ARG408 3.2 57.6 1.0 HB3 B:TYR514 3.2 54.2 1.0 HB3 B:ARG408 3.4 61.4 1.0 H2 B:HOH1131 3.6 97.8 1.0 HE2 B:LYS420 3.7 88.3 1.0 CE B:LYS420 3.7 86.3 1.0 HD2 B:ARG408 3.7 53.9 1.0 HD21 B:ASN512 3.8 74.8 1.0 HB2 B:ARG408 3.8 61.4 1.0 CB B:HIS456 3.8 67.1 1.0 CB B:ASN512 3.9 72.9 1.0 HB3 B:ASN512 3.9 74.9 1.0 O B:HOH1131 3.9 95.8 1.0 CG B:ARG408 3.9 55.6 1.0 CB B:ARG408 3.9 59.4 1.0 ND1 B:HIS456 4.0 75.2 1.0 C3 B:QBL1002 4.0 65.8 1.0 HD1 B:TYR514 4.0 60.7 1.0 C5 B:QBL1002 4.0 57.5 1.0 HB2 B:HIS456 4.1 69.1 1.0 CG B:HIS456 4.1 71.2 1.0 HD2 B:LYS420 4.2 86.0 1.0 HE2 B:PHE409 4.2 67.6 1.0 CB B:TYR514 4.2 52.2 1.0 CD B:ARG408 4.3 51.9 1.0 O B:ASN512 4.4 57.0 1.0 ND2 B:ASN512 4.4 72.8 1.0 CD B:LYS420 4.5 84.0 1.0 HZ3 B:LYS420 4.5 91.4 1.0 HB2 B:TYR514 4.5 54.2 1.0 C4 B:QBL1002 4.6 59.2 1.0 CD1 B:TYR514 4.6 58.7 1.0 CG B:ASN512 4.6 77.4 1.0 H B:HIS456 4.7 65.3 1.0 NZ B:LYS420 4.7 89.4 1.0 HD3 B:LYS420 4.7 86.0 1.0 CG B:TYR514 4.7 53.6 1.0 H1 B:HOH1131 4.8 97.8 1.0 CE2 B:PHE409 4.8 65.6 1.0 HG2 B:ARG408 4.8 57.6 1.0 C B:ASN512 5.0 61.8 1.0 O B:HIS456 5.0 63.8 1.0 CA B:HIS456 5.0 64.3 1.0 H B:ASN512 5.0 71.4 1.0 CE1 B:HIS456 5.0 69.4 1.0 CA B:ASN512 5.0 67.9 1.0

A.S.Futran, T.Lu, K.Amberg-Johnson, J.Xu, X.Yang, S.He, S.Boyce, J.Bell, R.Pelletier, T.Suzuki, X.Huang, H.Qian, L.Fang, L.Xing, Z.Xu, S.E.Kurtz, J.W.Tyner, W.Tang, T.Guo, K.Akinsanya, D.Madge, K.Jensen. Novel USP7 Inhibitors Demonstrate Potent Anti-Cancer Activity in Models of Aml, Synergy with BCL2 Inhibition, and A Differentiated Mechanism of Action To Be Published.