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Chlorine in PDB 6udx: X-Ray Co-Crystal Structure of Compound 7 with Mcl-1

Protein crystallography data

The structure of X-Ray Co-Crystal Structure of Compound 7 with Mcl-1, PDB code: 6udx was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 500.00 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 43.390, 85.348, 90.554, 90.00, 90.00, 90.00
R / Rfree (%) 23.6 / 23.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Co-Crystal Structure of Compound 7 with Mcl-1 (pdb code 6udx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Co-Crystal Structure of Compound 7 with Mcl-1, PDB code: 6udx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6udx

Go back to Chlorine Binding Sites List in 6udx
Chlorine binding site 1 out of 2 in the X-Ray Co-Crystal Structure of Compound 7 with Mcl-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Co-Crystal Structure of Compound 7 with Mcl-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:15.5
occ:1.00
CL1 A:Q57401 0.0 15.5 1.0
C2 A:Q57401 1.7 14.4 1.0
C3 A:Q57401 2.6 13.9 1.0
C1 A:Q57401 2.7 13.9 1.0
CD1 A:LEU290 3.5 19.8 1.0
CA A:GLY271 3.7 11.5 1.0
CD1 A:ILE294 3.9 14.4 1.0
C4 A:Q57401 3.9 12.4 1.0
SD A:MET250 4.0 16.8 1.0
C6 A:Q57401 4.0 12.1 1.0
CG1 A:ILE294 4.0 12.8 1.0
CG2 A:VAL274 4.2 13.3 1.0
CG A:LEU290 4.2 19.1 1.0
CD1 A:LEU246 4.3 16.1 1.0
CD2 A:LEU290 4.4 19.6 1.0
N A:GLY271 4.4 12.0 1.0
CE A:MET250 4.5 16.3 1.0
CB A:VAL274 4.5 13.4 1.0
C5 A:Q57401 4.5 12.4 1.0
CG A:MET250 4.7 13.8 1.0
CD2 A:PHE270 4.7 12.5 1.0
O A:PHE270 4.8 12.7 1.0
CB A:LEU246 4.8 15.4 1.0
C A:PHE270 4.9 13.2 1.0
CG1 A:VAL274 4.9 14.1 1.0
C A:GLY271 4.9 13.2 1.0
O A:GLY271 5.0 13.5 1.0

Chlorine binding site 2 out of 2 in 6udx

Go back to Chlorine Binding Sites List in 6udx
Chlorine binding site 2 out of 2 in the X-Ray Co-Crystal Structure of Compound 7 with Mcl-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Co-Crystal Structure of Compound 7 with Mcl-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:18.6
occ:1.00
CL1 B:Q57401 0.0 18.6 1.0
C2 B:Q57401 1.7 14.4 1.0
C1 B:Q57401 2.7 14.1 1.0
C3 B:Q57401 2.7 14.5 1.0
CD1 B:LEU290 3.4 21.2 1.0
CA B:GLY271 3.8 14.3 1.0
CD1 B:ILE294 3.9 13.7 1.0
SD B:MET250 4.0 18.7 1.0
C6 B:Q57401 4.0 13.5 1.0
C4 B:Q57401 4.0 13.4 1.0
CG1 B:ILE294 4.0 13.6 1.0
CG B:LEU290 4.2 19.3 1.0
CD1 B:LEU246 4.3 15.3 1.0
CD2 B:LEU290 4.3 21.2 1.0
CG2 B:VAL274 4.4 14.3 1.0
CE B:MET250 4.4 16.4 1.0
N B:GLY271 4.5 14.3 1.0
C5 B:Q57401 4.5 13.0 1.0
CB B:VAL274 4.6 15.9 1.0
CG B:MET250 4.6 14.4 1.0
CD2 B:PHE270 4.8 13.7 1.0
CG1 B:VAL274 4.9 14.7 1.0
O B:GLY271 4.9 15.7 1.0
O B:PHE270 4.9 14.0 1.0
C B:GLY271 4.9 15.0 1.0
CB B:LEU246 4.9 16.3 1.0
C B:PHE270 5.0 14.2 1.0

Reference:

G.Rescourio, A.Z.Gonzalez, S.Jabri, B.Belmontes, G.Moody, D.Whittington, X.Huang, S.Caenepeel, M.Cardozo, A.C.Cheng, D.Chow, H.Dou, A.Jones, R.C.Kelly, Y.Li, M.Lizarzaburu, M.C.Lo, R.Mallari, C.Meleza, Y.Rew, S.Simonovich, D.Sun, S.Turcotte, X.Yan, S.G.Wong, E.Yanez, M.Zancanella, J.Houze, J.C.Medina, P.E.Hughes, S.P.Brown. Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring An Alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem. V. 62 10258 2019.
ISSN: ISSN 0022-2623
PubMed: 31736296
DOI: 10.1021/ACS.JMEDCHEM.9B01310
Page generated: Mon Jul 29 15:53:04 2024

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