Zinc in PDB 4wmr: Structure of MCL1 Bound to Brd Inhibitor Ligand 1 at 1.7A

The structure of Structure of MCL1 Bound to Brd Inhibitor Ligand 1 at 1.7A, PDB code: 4wmr was solved by M.C.Clifton, T.E.Edwards, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.17 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.770, 38.410, 48.330, 90.00, 102.60, 90.00
R / Rfree (%)	16.9 / 20.6

The binding sites of Zinc atom in the Structure of MCL1 Bound to Brd Inhibitor Ligand 1 at 1.7A (pdb code 4wmr). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Structure of MCL1 Bound to Brd Inhibitor Ligand 1 at 1.7A, PDB code: 4wmr:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Structure of MCL1 Bound to Brd Inhibitor Ligand 1 at 1.7A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of MCL1 Bound to Brd Inhibitor Ligand 1 at 1.7A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:16.9 occ:1.00 O5 A:POP405 1.8 20.9 1.0 O2 A:POP405 1.9 18.5 1.0 N46 A:865404 2.0 13.7 1.0 ND1 A:HIS224 2.1 13.5 1.0 CE1 A:HIS224 2.9 13.5 1.0 C47 A:865404 2.9 13.6 1.0 P1 A:POP405 3.0 19.4 1.0 P2 A:POP405 3.0 21.3 1.0 C45 A:865404 3.0 13.6 1.0 O A:POP405 3.1 19.9 1.0 CG A:HIS224 3.1 13.2 1.0 CB A:HIS224 3.6 12.9 1.0 O A:HOH601 3.6 21.7 1.0 O3 A:POP405 3.9 19.6 1.0 O A:HOH518 4.0 12.1 1.0 O6 A:POP405 4.0 21.5 1.0 N43 A:865404 4.1 13.2 1.0 NE2 A:HIS224 4.1 13.4 1.0 O4 A:POP405 4.1 22.5 1.0 O1 A:POP405 4.2 19.1 1.0 C44 A:865404 4.2 13.7 1.0 CD2 A:HIS224 4.2 13.1 1.0 CA A:HIS224 4.4 13.4 1.0 O A:HOH595 4.4 17.1 1.0 CB A:ALA227 4.5 11.0 1.0 ZN A:ZN403 4.6 21.0 0.5 O A:HOH560 4.8 31.2 1.0 C41 A:865404 4.9 20.4 1.0 O35 A:865404 5.0 16.5 1.0

Zinc binding site 2 out of 3 in the Structure of MCL1 Bound to Brd Inhibitor Ligand 1 at 1.7A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of MCL1 Bound to Brd Inhibitor Ligand 1 at 1.7A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:27.8 occ:1.00 O4 A:POP406 1.6 58.2 1.0 OD2 A:ASP256 2.0 18.9 1.0 NE2 A:HIS252 2.1 14.7 1.0 O2 A:POP406 2.3 61.6 1.0 CG A:ASP256 2.8 18.4 1.0 P2 A:POP406 3.0 59.8 1.0 CD2 A:HIS252 3.0 14.0 1.0 OD1 A:ASP256 3.0 19.2 1.0 CE1 A:HIS252 3.2 14.7 1.0 P1 A:POP406 3.2 63.6 1.0 O A:POP406 3.4 60.8 1.0 O3 A:POP406 3.6 62.5 1.0 O6 A:POP406 3.7 58.6 1.0 O A:HOH547 3.9 31.1 1.0 O5 A:POP406 4.0 60.5 1.0 CG A:HIS252 4.2 13.2 1.0 ND1 A:HIS252 4.2 14.0 1.0 O A:HOH617 4.2 48.7 1.0 CB A:ASP256 4.3 17.6 1.0 O1 A:POP406 4.6 63.5 1.0 O A:HIS252 5.0 10.9 1.0

Zinc binding site 3 out of 3 in the Structure of MCL1 Bound to Brd Inhibitor Ligand 1 at 1.7A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Structure of MCL1 Bound to Brd Inhibitor Ligand 1 at 1.7A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn403 b:21.0 occ:0.50 O3 A:POP405 1.9 19.6 1.0 O6 A:POP405 2.0 21.5 1.0 P1 A:POP405 3.0 19.4 1.0 P2 A:POP405 3.0 21.3 1.0 O A:POP405 3.1 19.9 1.0 O5 A:POP405 3.8 20.9 1.0 O2 A:POP405 3.9 18.5 1.0 C40 A:865404 4.1 21.0 1.0 O1 A:POP405 4.2 19.1 1.0 O A:HOH560 4.2 31.2 1.0 O4 A:POP405 4.3 22.5 1.0 C41 A:865404 4.5 20.4 1.0 ZN A:ZN401 4.6 16.9 1.0 C47 A:865404 4.9 13.6 1.0 N39 A:865404 4.9 21.3 1.0

M.C.Clifton, D.M.Dranow, A.Leed, B.Fulroth, J.W.Fairman, J.Abendroth, K.A.Atkins, E.Wallace, D.Fan, G.Xu, Z.J.Ni, D.Daniels, J.Van Drie, G.Wei, A.B.Burgin, T.R.Golub, B.K.Hubbard, M.H.Serrano-Wu. A Maltose-Binding Protein Fusion Construct Yields A Robust Crystallography Platform For MCL1. Plos One V. 10 25010 2015.
ISSN: ESSN 1932-6203
PubMed: 25909780
DOI: 10.1371/JOURNAL.PONE.0125010