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Chlorine in PDB 6qfm: Structure of Human Mcl-1 in Complex with Puma BH3 Peptide

Protein crystallography data

The structure of Structure of Human Mcl-1 in Complex with Puma BH3 Peptide, PDB code: 6qfm was solved by P.Dokurno, J.Murray, J.Davidson, I.Chen, B.Davis, C.J.Graham, R.Harris, A.M.Jordan, N.Matassova, C.Pedder, S.Ray, S.Roughley, J.Smith, C.Walmsley, Y.Wang, N.Whitehead, D.S.Williamson, P.Casara, T.Le Diguarher, J.Hickman, J.Stark, A.Kotschy, O.Geneste, R.E.Hubbard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 9.98 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 36.042, 58.345, 76.922, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 26.1

Other elements in 6qfm:

The structure of Structure of Human Mcl-1 in Complex with Puma BH3 Peptide also contains other interesting chemical elements:

Zinc (Zn) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Human Mcl-1 in Complex with Puma BH3 Peptide (pdb code 6qfm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Human Mcl-1 in Complex with Puma BH3 Peptide, PDB code: 6qfm:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6qfm

Go back to Chlorine Binding Sites List in 6qfm
Chlorine binding site 1 out of 3 in the Structure of Human Mcl-1 in Complex with Puma BH3 Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Mcl-1 in Complex with Puma BH3 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:21.3
occ:1.00
ZN A:ZN402 2.3 26.0 1.0
NE2 A:HIS224 3.2 24.6 1.0
CL B:CL201 3.6 31.2 1.0
O A:HOH564 3.7 32.5 1.0
CE1 A:HIS224 3.8 24.5 1.0
CB A:ASN223 3.9 21.2 1.0
CD2 A:HIS224 4.0 21.9 1.0
ND2 A:ASN223 4.4 23.2 1.0
CG A:ASN223 4.5 21.3 1.0
O A:HOH558 4.5 28.6 1.0
O A:ASN223 4.6 21.3 1.0
ND1 A:HIS224 4.8 23.0 1.0
CG A:HIS224 4.9 20.4 1.0
C A:ASN223 5.0 19.8 1.0
CA A:ASN223 5.0 20.5 1.0

Chlorine binding site 2 out of 3 in 6qfm

Go back to Chlorine Binding Sites List in 6qfm
Chlorine binding site 2 out of 3 in the Structure of Human Mcl-1 in Complex with Puma BH3 Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Mcl-1 in Complex with Puma BH3 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:30.6
occ:1.00
ZN A:ZN401 2.2 25.8 1.0
O B:HOH306 3.3 36.3 1.0
NZ A:LYS255 3.4 33.0 1.0
CA A:HIS252 3.4 20.5 1.0
CB A:HIS252 3.5 19.2 1.0
O B:HOH302 3.5 23.6 1.0
N A:HIS252 3.6 18.1 1.0
CG A:LYS255 3.6 30.9 1.0
ND1 A:HIS252 3.6 19.9 1.0
CG1 A:VAL251 4.0 20.4 1.0
CG A:HIS252 4.0 20.7 1.0
CE A:LYS255 4.1 34.0 1.0
C A:VAL251 4.1 19.7 1.0
O A:VAL251 4.4 20.3 1.0
O A:ARG248 4.5 31.3 1.0
CD A:LYS255 4.5 33.4 1.0
CB A:VAL251 4.5 21.4 1.0
CB A:LYS255 4.7 25.8 1.0
C A:HIS252 4.8 19.4 1.0
CE1 A:HIS252 4.8 21.1 1.0
CA A:VAL251 5.0 21.1 1.0

Chlorine binding site 3 out of 3 in 6qfm

Go back to Chlorine Binding Sites List in 6qfm
Chlorine binding site 3 out of 3 in the Structure of Human Mcl-1 in Complex with Puma BH3 Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human Mcl-1 in Complex with Puma BH3 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:31.2
occ:1.00
ZN A:ZN402 2.2 26.0 1.0
O A:HOH564 3.2 32.5 1.0
N B:LEU148 3.5 25.9 1.0
CL A:CL404 3.6 21.3 1.0
CA B:LEU148 3.7 26.5 1.0
OD1 B:ASP147 3.7 23.0 1.0
CB B:LEU148 3.8 27.9 1.0
NE2 A:HIS224 3.8 24.6 1.0
O B:MET144 3.9 20.5 1.0
CE1 A:HIS224 4.1 24.5 1.0
CB B:ASP147 4.2 21.6 1.0
O A:HOH535 4.2 43.1 1.0
C B:ASP147 4.2 23.6 1.0
CG B:ASP147 4.3 21.7 1.0
O A:HOH558 4.6 28.6 1.0
CD1 B:LEU148 4.8 35.0 1.0
CA B:ASP147 4.8 21.5 1.0
CG B:LEU148 4.8 29.3 1.0
O B:ASP147 4.8 23.5 1.0
C B:MET144 4.9 19.5 1.0

Reference:

J.B.Murray, J.Davidson, I.Chen, B.Davis, P.Dokurno, C.J.Graham, R.Harris, A.Jordan, N.Matassova, C.Pedder, S.Ray, S.D.Roughley, J.Smith, C.Walmsley, Y.Wang, N.Whitehead, D.S.Williamson, P.Casara, T.Le Diguarher, J.Hickman, J.Stark, A.Kotschy, O.Geneste, R.E.Hubbard. Establishing Drug Discovery and Identification of Hit Series For the Anti-Apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega V. 4 8892 2019.
ISSN: ESSN 2470-1343
PubMed: 31459977
DOI: 10.1021/ACSOMEGA.9B00611
Page generated: Sat Jul 12 18:53:45 2025

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