Chlorine in PDB 5vd8: Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 099, A MK1775 Analogue

All present enzymatic activity of Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 099, A MK1775 Analogue:
2.7.10.2;

The structure of Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 099, A MK1775 Analogue, PDB code: 5vd8 was solved by J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.51 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.290, 44.560, 64.980, 90.00, 101.94, 90.00
R / Rfree (%)	20.3 / 24.7

The binding sites of Chlorine atom in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 099, A MK1775 Analogue (pdb code 5vd8). 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 Human WEE1 Kinase Domain in Complex with Rac-IV- 099, A MK1775 Analogue, PDB code: 5vd8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 099, A MK1775 Analogue


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 Human WEE1 Kinase Domain in Complex with Rac-IV- 099, A MK1775 Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:30.9 occ:1.00 CL25 A:98M601 0.0 30.9 1.0 C24 A:98M601 1.7 30.4 1.0 C23 A:98M601 2.6 30.0 1.0 H282 A:98M601 2.7 37.1 1.0 H231 A:98M601 2.7 36.0 1.0 C26 A:98M601 2.7 30.4 1.0 HH A:TYR378 3.0 40.8 1.0 N27 A:98M601 3.1 30.7 1.0 C28 A:98M601 3.3 30.9 1.0 OH A:TYR378 3.4 34.0 1.0 H291 A:98M601 3.6 37.2 1.0 H A:GLY382 3.9 27.2 1.0 C22 A:98M601 4.0 29.6 1.0 O A:ASN380 4.0 29.4 1.0 HA2 A:GLY382 4.0 33.8 1.0 C34 A:98M601 4.0 30.0 1.0 C29 A:98M601 4.1 31.0 1.0 N A:GLY382 4.2 22.7 1.0 H281 A:98M601 4.2 37.1 1.0 HA3 A:GLY382 4.2 33.8 1.0 CA A:GLY382 4.3 28.1 1.0 CZ A:TYR378 4.4 31.9 1.0 C33 A:98M601 4.4 31.0 1.0 HA A:ASN380 4.4 37.0 1.0 C35 A:98M601 4.5 29.8 1.0 HE1 A:TYR378 4.5 31.1 1.0 C A:ASN380 4.5 31.2 1.0 HG21 A:ILE305 4.6 33.4 1.0 H331 A:98M601 4.7 37.2 1.0 H292 A:98M601 4.7 37.2 1.0 HG22 A:ILE305 4.7 33.4 1.0 H322 A:98M601 4.8 37.3 1.0 CE1 A:TYR378 4.8 25.9 1.0 O A:CYS379 4.8 23.7 1.0 HB A:ILE305 4.8 26.2 1.0 H341 A:98M601 4.9 36.0 1.0 H211 A:98M601 4.9 34.8 1.0 C A:GLY381 4.9 36.6 1.0 N21 A:98M601 5.0 29.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 099, A MK1775 Analogue


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 Human WEE1 Kinase Domain in Complex with Rac-IV- 099, A MK1775 Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:48.8 occ:1.00 HD2 A:PRO496 3.2 46.3 1.0 HG2 A:PRO496 3.2 38.9 1.0 HA A:HIS494 3.3 41.5 1.0 HG2 A:LYS497 3.3 42.2 1.0 HB3 A:HIS494 3.4 43.3 1.0 HE3 A:LYS497 3.4 46.6 1.0 HB2 A:PRO496 3.4 38.2 1.0 O A:HOH767 3.4 44.1 1.0 O A:HOH712 3.6 34.0 1.0 CG A:PRO496 3.9 32.4 1.0 CD A:PRO496 3.9 38.6 1.0 ND1 A:HIS494 3.9 48.0 1.0 CA A:HIS494 4.0 34.6 1.0 CB A:HIS494 4.1 36.1 1.0 CB A:PRO496 4.1 31.8 1.0 CG A:LYS497 4.2 35.2 1.0 O A:HOH746 4.2 39.7 1.0 H A:LYS497 4.3 37.1 1.0 CE A:LYS497 4.3 38.9 1.0 HG3 A:LYS497 4.3 42.2 1.0 C A:HIS494 4.5 32.6 1.0 CG A:HIS494 4.5 38.5 1.0 HZ3 A:LYS497 4.6 48.8 1.0 HD3 A:PRO496 4.6 46.3 1.0 CD A:LYS497 4.7 35.9 1.0 O A:HIS494 4.7 33.9 1.0 N A:PRO496 4.7 30.2 1.0 HD3 A:LYS497 4.8 43.0 1.0 HG3 A:PRO496 4.8 38.9 1.0 HB3 A:PRO496 4.8 38.2 1.0 N A:LYS497 4.9 30.9 1.0 NZ A:LYS497 4.9 40.7 1.0 O A:THR493 4.9 37.5 1.0 HB2 A:HIS494 4.9 43.3 1.0 HE2 A:LYS497 5.0 46.6 1.0 HZ2 A:LYS497 5.0 48.8 1.0

J.-Y.Zhu, E.Schonbrunn. Structural Basis of Wee Family Kinase Inhibition By Small Molecules To Be Published.