Chlorine in PDB 5sym: Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348

Protein crystallography data

The structure of Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348, PDB code: 5sym was solved by J.A.Stuckey, K.J.Labby, J.L.Meagher, S.J.Won, B.R.Martin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.51 / 1.55
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 71.670, 73.690, 81.820, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 19.9

Other elements in 5sym:

The structure of Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348 also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348 (pdb code 5sym). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348, PDB code: 5sym:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5sym

Go back to Chlorine Binding Sites List in 5sym
Chlorine binding site 1 out of 6 in the Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:27.9
occ:1.00
CL A:71Q301 0.0 27.9 1.0
C A:71Q301 1.7 27.9 1.0
C1 A:71Q301 2.7 28.3 1.0
C6 A:71Q301 2.7 25.7 1.0
N A:71Q301 2.9 25.0 1.0
HD2 A:PHE181 3.0 20.0 1.0
HE2 A:PHE181 3.1 23.5 1.0
HA A:VAL177 3.2 11.8 1.0
HB3 A:LEU78 3.4 14.8 1.0
HA A:LEU78 3.4 14.4 1.0
HG13 A:VAL177 3.4 13.9 1.0
HG22 A:VAL177 3.5 15.9 1.0
HD2 A:PRO178 3.7 13.2 1.0
O A:LEU78 3.7 21.9 1.0
CD2 A:PHE181 3.8 20.1 1.0
CE2 A:PHE181 3.8 23.7 1.0
O A:LEU176 3.9 18.2 1.0
HD22 A:LEU78 3.9 22.5 1.0
C2 A:71Q301 4.0 27.8 1.0
N1 A:71Q301 4.0 20.4 1.0
C5 A:71Q301 4.0 26.3 1.0
H15 A:71Q301 4.0 22.4 1.0
H9 A:71Q301 4.0 23.2 1.0
O A:HOH411 4.0 33.2 1.0
C16 A:71Q301 4.1 22.0 1.0
HD3 A:PRO178 4.1 15.5 1.0
CA A:LEU78 4.1 15.1 1.0
CB A:LEU78 4.2 15.7 1.0
C7 A:71Q301 4.2 23.2 1.0
CA A:VAL177 4.3 11.9 1.0
C17 A:71Q301 4.3 21.6 1.0
HD23 A:LEU78 4.3 22.9 1.0
C A:LEU78 4.3 20.7 1.0
CD A:PRO178 4.4 15.0 1.0
CG1 A:VAL177 4.4 14.2 1.0
CG2 A:VAL177 4.4 14.9 1.0
C3 A:71Q301 4.5 27.7 1.0
CD2 A:LEU78 4.5 22.8 1.0
CB A:VAL177 4.6 14.9 1.0
C8 A:71Q301 4.7 20.5 1.0
C10 A:71Q301 4.7 22.9 1.0
C A:LEU176 4.8 18.9 1.0
H1 A:71Q301 4.8 28.2 1.0
CE3 A:TRP145 4.8 11.0 1.0
HE3 A:TRP145 4.9 11.5 1.0
HG23 A:VAL177 4.9 14.5 1.0
H2 A:71Q301 4.9 26.9 1.0
C9 A:71Q301 4.9 19.2 1.0
N2 A:71Q301 4.9 22.1 1.0
O A:HOH454 4.9 29.0 1.0
N A:VAL177 5.0 13.8 1.0

Chlorine binding site 2 out of 6 in 5sym

Go back to Chlorine Binding Sites List in 5sym
Chlorine binding site 2 out of 6 in the Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:16.0
occ:1.00
H A:ALA20 2.3 12.7 1.0
O2 A:EDO305 2.9 38.3 1.0
HA A:LYS19 3.0 12.8 1.0
O A:HOH511 3.2 16.3 1.0
N A:ALA20 3.3 12.4 1.0
HB3 A:ALA20 3.3 13.9 1.0
O1 A:EDO305 3.5 33.6 1.0
HG3 A:LYS19 3.5 14.2 1.0
HB2 A:ALA20 3.7 12.4 1.0
CB A:ALA20 3.9 12.2 1.0
CA A:LYS19 4.0 11.5 1.0
C1 A:EDO305 4.0 37.6 1.0
HB3 A:ALA16 4.0 14.0 1.0
C2 A:EDO305 4.0 38.6 1.0
HD2 A:LYS50 4.1 17.1 1.0
C A:LYS19 4.1 15.4 1.0
CA A:ALA20 4.2 12.1 1.0
CG A:LYS19 4.4 13.7 1.0
HB2 A:LYS50 4.6 15.6 1.0
H A:ALA16 4.6 13.7 1.0
HG2 A:LYS19 4.6 13.2 1.0
CB A:LYS19 4.8 14.1 1.0
N A:LYS19 4.9 11.8 1.0
HD11 A:ILE108 4.9 17.9 1.0
HB1 A:ALA20 4.9 11.8 1.0
HA A:ALA20 4.9 12.0 1.0
O A:ARG18 4.9 14.4 1.0

Chlorine binding site 3 out of 6 in 5sym

Go back to Chlorine Binding Sites List in 5sym
Chlorine binding site 3 out of 6 in the Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl308

b:14.1
occ:1.00
HG A:SER119 2.1 13.3 1.0
H A:LEU30 2.2 13.8 1.0
H A:GLN120 2.3 8.2 0.5
H A:GLN120 2.3 8.2 0.5
HG2 A:GLN120 2.5 13.1 0.5
HG2 A:GLN120 2.6 24.5 0.5
HB2 A:LEU30 2.8 16.2 1.0
HB3 A:SER119 2.8 11.6 1.0
O B:HOH414 3.0 13.1 1.0
OG A:SER119 3.0 12.6 1.0
F2 A:71Q301 3.0 33.1 1.0
HB3 A:GLN120 3.0 13.1 0.5
HB3 A:GLN120 3.1 14.2 0.5
HE21 A:GLN120 3.1 16.1 0.5
F A:71Q301 3.1 28.6 1.0
N A:LEU30 3.2 12.3 1.0
HB3 A:LEU30 3.2 15.3 1.0
N A:GLN120 3.3 9.2 1.0
CG A:GLN120 3.4 12.5 0.5
CB A:SER119 3.4 11.5 1.0
CB A:LEU30 3.4 15.1 1.0
CG A:GLN120 3.5 23.9 0.5
CB A:GLN120 3.6 11.5 0.5
CB A:GLN120 3.7 12.7 0.5
C4 A:71Q301 3.7 30.0 1.0
HA3 A:GLY29 3.7 9.5 1.0
HA2 A:GLY29 3.8 12.9 1.0
NE2 A:GLN120 3.9 16.1 0.5
CA A:LEU30 3.9 13.3 1.0
CA A:GLN120 4.0 8.8 0.5
CA A:GLN120 4.1 9.4 0.5
CD A:GLN120 4.1 14.6 0.5
HH2 A:TRP145 4.1 15.5 1.0
HG3 A:GLN120 4.1 23.5 0.5
CA A:GLY29 4.2 10.2 1.0
C A:GLY29 4.2 13.9 1.0
HG3 A:GLN120 4.2 12.1 0.5
HB2 A:SER119 4.2 11.0 1.0
C A:SER119 4.2 10.4 1.0
CA A:SER119 4.4 8.5 1.0
HZ3 A:TRP145 4.4 13.3 1.0
CD A:GLN120 4.4 26.5 0.5
HD22 A:LEU30 4.5 27.6 1.0
HA A:LEU30 4.5 13.7 1.0
C3 A:71Q301 4.6 27.7 1.0
HB2 A:GLN120 4.6 11.9 0.5
HA A:GLN120 4.6 9.8 0.5
F1 A:71Q301 4.6 27.7 1.0
H A:GLY121 4.7 9.2 1.0
HA A:GLN120 4.7 10.4 0.5
HB2 A:GLN120 4.7 13.3 0.5
CG A:LEU30 4.7 22.8 1.0
HE22 A:GLN120 4.7 16.2 0.5
HD13 A:LEU30 4.7 23.1 1.0
H1 A:71Q301 4.8 28.2 1.0
NE2 A:HIS208 4.9 13.6 1.0
HA A:SER119 4.9 9.6 1.0
CH2 A:TRP145 5.0 13.1 1.0
HE21 A:GLN120 5.0 16.5 0.5
O A:PHE118 5.0 9.9 1.0

Chlorine binding site 4 out of 6 in 5sym

Go back to Chlorine Binding Sites List in 5sym
Chlorine binding site 4 out of 6 in the Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl309

b:21.1
occ:1.00
H A:ILE229 2.0 18.4 1.0
HH22 A:ARG18 2.1 18.2 1.0
HH12 A:ARG18 2.3 25.1 1.0
HA A:PRO228 2.8 17.4 1.0
HG21 A:THR21 2.9 13.1 1.0
OG1 A:THR21 2.9 14.3 1.0
N A:ILE229 3.0 18.1 1.0
NH2 A:ARG18 3.0 18.8 1.0
HG1 A:THR21 3.1 13.9 1.0
HG12 A:ILE229 3.1 24.9 1.0
HB2 A:HIS48 3.2 11.7 1.0
NH1 A:ARG18 3.2 24.2 1.0
HG13 A:ILE229 3.2 25.6 1.0
O A:ILE229 3.3 26.8 1.0
CZ A:ARG18 3.5 30.6 1.0
CG2 A:THR21 3.5 11.8 1.0
CA A:PRO228 3.6 16.3 1.0
HB3 A:PRO228 3.6 20.1 1.0
CG1 A:ILE229 3.6 25.2 1.0
HB3 A:HIS48 3.6 10.3 1.0
HG23 A:THR21 3.6 11.2 1.0
CB A:HIS48 3.7 10.2 1.0
CB A:THR21 3.7 12.8 1.0
CG A:HIS48 3.7 13.2 1.0
C A:PRO228 3.7 19.2 1.0
HH21 A:ARG18 3.8 18.6 1.0
CA A:ILE229 3.9 20.1 1.0
HH22 A:ARG112 3.9 13.6 1.0
CD2 A:HIS48 4.0 13.6 1.0
C A:ILE229 4.0 26.5 1.0
HH21 A:ARG112 4.0 14.5 1.0
HH11 A:ARG18 4.0 24.5 1.0
HB A:THR21 4.0 13.1 1.0
CB A:PRO228 4.1 19.1 1.0
HD2 A:HIS48 4.2 13.4 1.0
NH2 A:ARG112 4.3 13.5 1.0
ND1 A:HIS48 4.3 14.3 1.0
CB A:ILE229 4.4 23.9 1.0
HG22 A:THR21 4.5 10.6 1.0
HB2 A:PRO228 4.6 20.2 1.0
NE2 A:HIS48 4.7 14.0 1.0
HG23 A:ILE229 4.7 24.4 1.0
O A:PRO227 4.7 14.1 1.0
CE1 A:HIS48 4.8 14.2 1.0
NE A:ARG18 4.8 23.5 1.0
HD11 A:ILE229 4.9 35.1 1.0
N A:PRO228 4.9 14.7 1.0
HA A:ILE229 4.9 20.5 1.0
H A:THR21 4.9 10.7 1.0
CD1 A:ILE229 4.9 35.3 1.0
O A:PRO228 4.9 16.9 1.0

Chlorine binding site 5 out of 6 in 5sym

Go back to Chlorine Binding Sites List in 5sym
Chlorine binding site 5 out of 6 in the Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:31.8
occ:1.00
CL B:71Q301 0.0 31.8 1.0
C B:71Q301 1.7 26.9 1.0
C1 B:71Q301 2.7 26.5 1.0
C6 B:71Q301 2.7 21.0 1.0
HE2 B:PHE181 2.8 28.8 1.0
HD2 B:PHE181 2.9 24.3 1.0
N B:71Q301 2.9 20.9 1.0
H8 B:71Q301 3.2 18.1 1.0
HA B:VAL177 3.2 9.9 1.0
HG13 B:VAL177 3.4 13.9 1.0
HA B:LEU78 3.4 19.7 1.0
CE2 B:PHE181 3.5 28.4 1.0
HB3 B:LEU78 3.5 19.3 1.0
CD2 B:PHE181 3.6 25.3 1.0
HG22 B:VAL177 3.6 13.8 1.0
HD2 B:PRO178 3.7 16.7 1.0
HD22 B:LEU78 3.7 25.4 1.0
O B:LEU78 3.8 25.4 1.0
O B:LEU176 3.9 18.6 1.0
C2 B:71Q301 4.0 25.8 1.0
C5 B:71Q301 4.0 18.5 1.0
HD3 B:PRO178 4.1 17.9 1.0
N1 B:71Q301 4.1 21.2 1.0
H6 B:71Q301 4.1 19.0 1.0
CA B:LEU78 4.2 18.8 1.0
C10 B:71Q301 4.2 18.1 1.0
O B:HOH424 4.2 42.4 1.0
C7 B:71Q301 4.3 21.1 1.0
CA B:VAL177 4.3 11.5 1.0
CB B:LEU78 4.3 19.2 1.0
CD B:PRO178 4.4 16.7 1.0
HD23 B:LEU78 4.4 24.7 1.0
C B:LEU78 4.4 24.4 1.0
C9 B:71Q301 4.4 19.5 1.0
CG1 B:VAL177 4.4 12.4 1.0
CD2 B:LEU78 4.5 25.1 1.0
CG2 B:VAL177 4.5 13.2 1.0
C3 B:71Q301 4.5 22.6 1.0
CB B:VAL177 4.6 13.1 1.0
H9 B:71Q301 4.8 17.8 1.0
CZ B:PHE181 4.8 27.8 1.0
C8 B:71Q301 4.8 22.5 1.0
C B:LEU176 4.8 16.9 1.0
H1 B:71Q301 4.8 26.1 1.0
C16 B:71Q301 4.8 20.2 1.0
O B:HOH496 4.9 27.7 1.0
CG B:PHE181 4.9 22.0 1.0
HG23 B:VAL177 4.9 13.8 1.0
H2 B:71Q301 4.9 19.1 1.0
HG12 B:VAL177 5.0 12.7 1.0
N B:VAL177 5.0 12.3 1.0
C17 B:71Q301 5.0 21.8 1.0
N2 B:71Q301 5.0 20.9 1.0

Chlorine binding site 6 out of 6 in 5sym

Go back to Chlorine Binding Sites List in 5sym
Chlorine binding site 6 out of 6 in the Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Cocrystal Structure of the Human Acyl Protein Thioesterase 1 with An Isoform-Selective Inhibitor, ML348 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:14.0
occ:1.00
HG B:SER119 2.1 12.2 1.0
H B:LEU30 2.1 14.4 1.0
H B:GLN120 2.2 10.4 0.5
H B:GLN120 2.2 10.2 0.5
HG2 B:GLN120 2.5 14.4 0.5
HB2 B:LEU30 2.6 15.6 1.0
HB2 B:GLN120 2.8 11.3 0.5
HB3 B:SER119 2.8 9.4 1.0
O A:HOH420 3.0 21.2 1.0
OG B:SER119 3.0 12.0 1.0
N B:LEU30 3.1 12.5 1.0
N B:GLN120 3.2 9.5 1.0
F2 B:71Q301 3.2 27.5 1.0
HB3 B:GLN120 3.2 12.3 0.5
HB3 B:LEU30 3.3 14.1 1.0
CB B:LEU30 3.4 14.8 1.0
HB3 B:GLN120 3.4 9.4 0.5
CB B:SER119 3.4 9.3 1.0
F B:71Q301 3.4 22.2 1.0
CB B:GLN120 3.5 10.0 0.5
CG B:GLN120 3.5 14.5 0.5
HA3 B:GLY29 3.7 12.0 1.0
HA2 B:GLY29 3.7 9.9 1.0
CB B:GLN120 3.7 12.0 0.5
CA B:LEU30 3.9 12.9 1.0
C4 B:71Q301 3.9 24.3 1.0
CA B:GLN120 3.9 8.8 0.5
CA B:GLN120 4.0 9.8 0.5
CA B:GLY29 4.0 10.8 1.0
C B:GLY29 4.1 12.4 1.0
HD22 B:LEU30 4.1 28.7 1.0
HG3 B:GLN120 4.1 14.4 0.5
C B:SER119 4.2 10.7 1.0
HB2 B:SER119 4.2 7.9 1.0
HH2 B:TRP145 4.2 14.4 1.0
CA B:SER119 4.4 8.9 1.0
HA B:GLN120 4.4 7.9 0.5
CD B:GLN120 4.5 22.8 0.5
HZ3 B:TRP145 4.5 12.6 1.0
HD23 B:LEU30 4.6 27.5 1.0
HA B:LEU30 4.6 11.9 1.0
CG B:LEU30 4.6 22.8 1.0
CD2 B:LEU30 4.6 28.2 1.0
HA B:GLN120 4.6 9.4 0.5
HE21 B:GLN120 4.7 24.4 0.5
HD13 B:LEU30 4.7 24.9 1.0
H B:GLY121 4.7 10.8 1.0
C3 B:71Q301 4.7 22.6 1.0
HB2 B:GLN120 4.8 12.0 0.5
CG B:GLN120 4.8 10.5 0.5
H1 B:71Q301 4.8 26.1 1.0
NE2 B:HIS208 4.9 13.2 1.0
NE2 B:GLN120 4.9 24.0 0.5
O B:PHE118 4.9 9.1 1.0
F1 B:71Q301 4.9 26.1 1.0
HD21 B:LEU176 4.9 17.4 1.0
CD B:GLN120 5.0 17.4 0.5
HA B:SER119 5.0 9.3 1.0

Reference:

S.J.Won, D.Davda, K.J.Labby, S.Y.Hwang, R.Pricer, J.D.Majmudar, K.A.Armacost, L.A.Rodriguez, C.L.Rodriguez, F.S.Chong, K.A.Torossian, J.Palakurthi, E.S.Hur, J.L.Meagher, C.L.Brooks, J.A.Stuckey, B.R.Martin. Molecular Mechanism For Isoform-Selective Inhibition of Acyl Protein Thioesterases 1 and 2 (APT1 and APT2). Acs Chem. Biol. V. 11 3374 2016.
ISSN: ESSN 1554-8937
PubMed: 27748579
DOI: 10.1021/ACSCHEMBIO.6B00720
Page generated: Sat Dec 12 12:27:07 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy