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Chlorine in PDB 6udt: X-Ray Co-Crystal Structure of Compound 10 Bound to Human Mcl-1

Protein crystallography data

The structure of X-Ray Co-Crystal Structure of Compound 10 Bound to Human Mcl-1, PDB code: 6udt was solved by X.Huang, D.Whittington, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.78 / 1.50
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 43.719, 89.554, 84.641, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 22.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Co-Crystal Structure of Compound 10 Bound to Human Mcl-1 (pdb code 6udt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the X-Ray Co-Crystal Structure of Compound 10 Bound to Human Mcl-1, PDB code: 6udt:

Chlorine binding site 1 out of 1 in 6udt

Go back to Chlorine Binding Sites List in 6udt
Chlorine binding site 1 out of 1 in the X-Ray Co-Crystal Structure of Compound 10 Bound to Human 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 10 Bound to Human Mcl-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:21.1
occ:1.00
CL1 A:Q4V401 0.0 21.1 1.0
C17 A:Q4V401 1.7 11.6 1.0
C18 A:Q4V401 2.7 10.4 1.0
C16 A:Q4V401 2.7 10.6 1.0
CD1 A:LEU290 3.3 17.8 1.0
CD1 A:ILE294 3.8 11.3 1.0
CA A:GLY271 3.8 9.6 1.0
CG1 A:ILE294 3.9 9.8 1.0
C13 A:Q4V401 4.0 9.9 1.0
C15 A:Q4V401 4.0 9.9 1.0
SD A:MET250 4.1 16.6 1.0
CG A:LEU290 4.3 16.3 1.0
CD1 A:LEU246 4.3 16.9 1.0
N A:GLY271 4.3 9.9 1.0
CG2 A:VAL274 4.4 12.9 1.0
C14 A:Q4V401 4.5 9.6 1.0
CE A:MET250 4.5 17.6 1.0
CB A:VAL274 4.6 12.5 1.0
CG A:MET250 4.7 12.3 1.0
CD2 A:LEU290 4.7 17.4 1.0
CD2 A:PHE270 4.8 10.2 1.0
C A:PHE270 4.8 10.0 1.0
O A:PHE270 4.9 10.5 1.0
CB A:LEU246 4.9 16.0 1.0
C A:GLY271 5.0 10.0 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. 2019.
ISSN: ISSN 0022-2623
PubMed: 31736296
DOI: 10.1021/ACS.JMEDCHEM.9B01310
Page generated: Sat Jul 12 20:30:56 2025

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