Zinc in PDB 5w89: Crystal Structure of Human Mcl-1 in Complex with Modified Bim BH3 Peptide Sah-MS1-18

The structure of Crystal Structure of Human Mcl-1 in Complex with Modified Bim BH3 Peptide Sah-MS1-18, PDB code: 5w89 was solved by R.Rezaei Araghi, J.M.Jenson, R.A.Grant, A.E.Keating, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.41 / 1.42
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.390, 43.390, 163.430, 90.00, 90.00, 90.00
R / Rfree (%)	14.2 / 18.6

The binding sites of Zinc atom in the Crystal Structure of Human Mcl-1 in Complex with Modified Bim BH3 Peptide Sah-MS1-18 (pdb code 5w89). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Human Mcl-1 in Complex with Modified Bim BH3 Peptide Sah-MS1-18, PDB code: 5w89:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Human Mcl-1 in Complex with Modified Bim BH3 Peptide Sah-MS1-18


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Human Mcl-1 in Complex with Modified Bim BH3 Peptide Sah-MS1-18 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:28.0 occ:1.00 OE2 A:GLU188 1.8 35.5 1.0 O A:HOH579 2.2 31.4 1.0 O A:HOH586 2.2 26.0 1.0 CD A:GLU188 2.8 33.2 1.0 HG2 A:GLU188 3.0 46.5 1.0 CG A:GLU188 3.4 38.7 1.0 OE1 A:GLU188 3.7 31.6 1.0 HH21 A:ARG214 3.8 33.2 1.0 HG3 A:GLU188 3.9 46.5 1.0 HE A:ARG214 4.1 40.3 1.0 NH2 A:ARG214 4.2 27.7 1.0 HB3 A:GLU188 4.5 37.2 1.0 NE A:ARG214 4.5 33.6 1.0 CB A:GLU188 4.6 31.0 1.0 HH22 A:ARG214 4.6 33.2 1.0 CZ A:ARG214 4.6 26.6 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Mcl-1 in Complex with Modified Bim BH3 Peptide Sah-MS1-18


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Human Mcl-1 in Complex with Modified Bim BH3 Peptide Sah-MS1-18 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:18.3 occ:1.00 OE2 A:GLU240 1.9 20.5 1.0 SG A:CYS286 2.3 18.0 1.0 O A:HOH585 2.3 9.6 1.0 CD A:GLU240 2.7 21.9 1.0 OE1 A:GLU240 2.8 23.6 1.0 HA A:CYS286 3.2 21.5 1.0 CB A:CYS286 3.3 16.3 1.0 HB3 A:CYS286 3.3 19.5 1.0 HG21 A:VAL243 3.7 28.5 1.0 CA A:CYS286 3.7 17.9 1.0 HG11 A:VAL243 3.8 30.1 1.0 HB2 A:CYS286 4.1 19.5 1.0 HB A:VAL243 4.1 25.3 1.0 CG A:GLU240 4.2 23.8 1.0 HA A:GLU240 4.2 27.5 1.0 N A:CYS286 4.2 18.6 1.0 O A:HOH583 4.3 22.0 1.0 HE21 A:GLN283 4.4 28.6 1.0 HB3 A:GLU240 4.4 31.0 1.0 H A:CYS286 4.5 22.3 1.0 CG2 A:VAL243 4.5 23.8 1.0 CG1 A:VAL243 4.6 25.1 1.0 HG3 A:GLU240 4.6 28.6 1.0 CB A:VAL243 4.6 21.1 1.0 HG2 A:GLU240 4.7 28.6 1.0 HG2 A:PRO289 4.7 27.1 1.0 CB A:GLU240 4.7 25.8 1.0 C A:SER285 4.8 18.4 1.0 HG23 A:VAL243 4.8 28.5 1.0 O A:SER285 4.9 20.0 1.0 NE2 A:GLN283 4.9 23.8 1.0 CA A:GLU240 4.9 22.9 1.0 HB3 A:GLN283 5.0 23.9 1.0 HE22 A:GLN283 5.0 28.6 1.0

R.Rezaei Araghi, G.H.Bird, J.A.Ryan, J.M.Jenson, M.Godes, J.R.Pritz, R.A.Grant, A.Letai, L.D.Walensky, A.E.Keating. Iterative Optimization Yields Mcl-1-Targeting Stapled Peptides with Selective Cytotoxicity to Mcl-1-Dependent Cancer Cells. Proc. Natl. Acad. Sci. V. 115 E886 2018U.S.A..
ISSN: ESSN 1091-6490
PubMed: 29339518
DOI: 10.1073/PNAS.1712952115